From f1c6c146e81832709930b42cc9787bdf37a93c97 Mon Sep 17 00:00:00 2001 From: Taylor Aubry Date: Sun, 15 Feb 2026 20:29:39 -0700 Subject: [PATCH 01/20] Added latest NLR results, updated README validation and node count requirements --- .DS_Store | Bin 6148 -> 6148 bytes VASP/.DS_Store | Bin 6148 -> 6148 bytes VASP/README.md | 22 +- VASP/bench1/.DS_Store | Bin 6148 -> 6148 bytes VASP/bench1/NREL-results/OUTCAR-G1 | 10838 - VASP/bench1/NREL-results/OUTCAR-G2 | 10838 - VASP/bench1/NREL-results/OUTCAR-G4 | 10838 - VASP/bench1/NREL-results/job-G1.slurm | 19 - VASP/bench1/NREL-results/job-G2.slurm | 19 - VASP/bench1/NREL-results/job-G4.slurm | 19 - VASP/bench1/NREL-results/vasprun-G1.xml | 10030 - VASP/bench1/NREL-results/vasprun-G2.xml | 10030 - VASP/bench1/NREL-results/vasprun-G4.xml | 10030 - VASP/bench2/.DS_Store | Bin 6148 -> 6148 bytes VASP/bench2/NREL-results/OUTCAR | 339859 --------------------- VASP/bench2/NREL-results/job.slurm | 17 - VASP/bench2/NREL-results/vasprun.xml | 16900 - 17 files changed, 16 insertions(+), 419443 deletions(-) delete mode 100644 VASP/bench1/NREL-results/OUTCAR-G1 delete mode 100644 VASP/bench1/NREL-results/OUTCAR-G2 delete mode 100644 VASP/bench1/NREL-results/OUTCAR-G4 delete mode 100644 VASP/bench1/NREL-results/job-G1.slurm delete mode 100644 VASP/bench1/NREL-results/job-G2.slurm delete mode 100644 VASP/bench1/NREL-results/job-G4.slurm delete mode 100644 VASP/bench1/NREL-results/vasprun-G1.xml delete mode 100644 VASP/bench1/NREL-results/vasprun-G2.xml delete mode 100644 VASP/bench1/NREL-results/vasprun-G4.xml delete mode 100644 VASP/bench2/NREL-results/OUTCAR delete mode 100644 VASP/bench2/NREL-results/job.slurm delete mode 100644 VASP/bench2/NREL-results/vasprun.xml diff --git a/.DS_Store b/.DS_Store index c35d386eafeca59a917f9aff77ad14861fd689d3..b4a8cddf87c3066313459bbf757c6f62979e969e 100644 GIT binary patch delta 82 zcmZoMXfc?O%(!(jBh&K91|lqz`58rkJQc=5718Qy104l}S{;RI3o{cP1w#XK%i3B_ l4pC)&>!A4ToZP(p_R0GhB!ku~2NHo+2ar#(>?7iv?Ji7}+QDFiA6RpDfK>s3u-rZJ?uIZeUTX zqfl*VWC7-w*Vb}!h$`z_2gPUS#!0(nJ1UK$XCXpo~)fnxbURt`fY%(%^rEDISovvcrs0D}U^ Y`OZ9B)qu~2NHo+2a5#(>?7j4YFRSfm+uPc~pJ)RL~QHZ-u*QP4FvHLlfB zs5UgRFwjvjG%+--t>xqpRo1r-iqFo;&CBndyq`s$v2XGZ7ISj7{$rKjEW#ngvYDNO ep9AQq&4L`?nJ4p$IC3xm0V4wg%jO7?HOv4TqAsTZ diff --git a/VASP/README.md b/VASP/README.md index 0bde0cf..d3a9d76 100644 --- a/VASP/README.md +++ b/VASP/README.md @@ -32,11 +32,11 @@ As a high level overview, building VASP typically involves: VASP is run by simply calling the appropriate parallel launcher (e.g. `srun`, `mpirun`, etc.) on the appropriate executable (`vasp_std` or `vasp_gam`) in a folder in which the appropriate four input files can be found: `INCAR`, `KPOINTS`, `POSCAR`, `POTCAR`. -We have included a sample Slurm submission script `job.slurm` for each benchmark within the `NREL-results` folders, however, other systems using Slurm may need different `#SBATCH` parameters. +We have included a sample Slurm submission script `job.slurm` for each benchmark within the `NLR-results` folders, however, other systems using Slurm may need different `#SBATCH` parameters. The benchmarks should be run with the Linux `time` command as illustrated in the sample submission scripts and this is the time that must be reported. -The benchmark results must be validated against the results supplied in the `NREL-results` folder. +The benchmark results must be validated against the results supplied in the `NLR-results` folder, see validation section below. ## Run Definitions and Requirements @@ -51,7 +51,7 @@ The benchmark results must be validated against the results supplied in the `NRE * Required: Results must be reported for accelerated nodes and optionally for standard nodes. ### Node counts -* Required: For each of the above, report results on 1 and 2 nodes/accelerators. +* Required: For each of the above, report results on the smallest possible hardware configuration (e.g., one compute node or one device), 2x this configuration, and 4x this configuration. ### OpenMP usage * Required: For each of the above, always report performance without OpenMP (pure MPI). @@ -73,9 +73,19 @@ In addition to content enumerated in the General Instructions, please return fil Parallelization parameters (`KPAR`, `NCORE`, `NSIM`) can have a significant impact on performance. The Offeror is allowed to vary these parameters to determine the optimal settings. *Note:* Because Benchmark 2 is a Gamma-point-only calculation, `KPAR` should be set to 1. +While fully converged runs are required for final reporting, shorter runs may be desired during performance tuning (e.g. of parallelization parameters or other testing). In such cases, the maximum number of SCF iterations may be reduced (e.g., to 5 by setting `NELM = 5` in the INCAR file) to reduce time-to-solution during testing. Note that the input `NELMIN = 3` enforces a minimum of 3 SCF steps. **Important: the results from these truncated runs will not be suitable for validation.** + +To check if a calculation has converged, search for "aborting loop because EDIFF is reached" in the OUTCAR. + ## Validation 1. **Required Files:** The Offeror will provide `OUTCAR` and `VASP.xml` for each calculation. These files will be used to verify that the Offeror followed the prescribed instructions and did not modify any calculation settings beyond those explicitly permitted (i.e., `KPAR` and `NCORE`). -2. **Validation Method:** Validation will consist of comparing the reported final electronic energy and, where applicable, the band gap from the submitted outputs against the corresponding reference values. -3. **Acceptance Criteria:** A calculation will be considered valid if the final energy and, when relevant, the band gap agree with the reference values within a tolerance of 1E-3 eV. -4. **Reference Data:** The reference data will be provided to the Offeror for comparison purposes but may not be modified without prior written authorization. The reference directory may be transferred to another system if needed for convenience. \ No newline at end of file +2. **Validation Method:** Validation will consist of comparing the reported final electronic energy (TOTEN) and, for bench 1, the band gap (fundamental gap) from the submitted OUTCAR files against the corresponding reference values. +3. **Acceptance Criteria:** A converged calculation will be considered valid if the final energy and, when relevant, the band gap agree with the reference values within a tolerance of 1E-3 eV. +4. **Reference Data:** The reference data will be provided to the Offeror for comparison purposes but may not be modified without prior written authorization. The reference directory may be transferred to another system if needed for convenience. + +Below is a summary of the results that can be found in the `NLR-results` folder for each benchmark: +| Property | Bench 1 (eV) | Bench 2 (eV) | +|---------------------|--------------|--------------| +| TOTEN | -666.3571 | -2531.9038 | +| fundamental gap | 1.0514 | N/A | diff --git a/VASP/bench1/.DS_Store b/VASP/bench1/.DS_Store index 395737690004eec4554b66f44d0354183c4fd058..0d2b973ac6157f4694caa1be55d53f59b7c3e642 100644 GIT binary patch delta 340 zcmZoMXfc=|#>B!ku~2NHo}wrl0|Nsi1A_nqLkUB1Qh9MfQcix-W<}=Z%(5UUHik@w zJca^>QeUWo<1dhp4i?bx?eEPHtX)=j8KD z@-bcLhNToI=OpFl=K#e~Z7B;b%FD^mO9zSr9mc@T;K$&@5X7L%P{feRPz-cQ4w_rG zg507aT3u~Gz$NVB)qu~2NHo}wrd0|Nsi1A_nqgDyi6Ln=ctLn%Yf#=_-{lMO^zIC&WS z7=jpF8GI(ou}U-Uo@~Whs3l!pZD?Srqo8YUYFw+MP;F>rVW6X6XkutuTg%BIs;qAv z6rY`wo0s1^c|VIhZy(SCxG|e$*j_VkY*1w0%+A5j0d&P?L5}atlles)Ie^MQ4q@3G IA+m-U0K#}APXGV_ diff --git a/VASP/bench1/NREL-results/OUTCAR-G1 b/VASP/bench1/NREL-results/OUTCAR-G1 deleted file mode 100644 index 5f27148..0000000 --- a/VASP/bench1/NREL-results/OUTCAR-G1 +++ /dev/null @@ -1,10838 +0,0 @@ - vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex - executed on LinuxNV date 2025.10.26 21:30:25 - running 1 mpi-ranks, with 1 threads/rank, on 1 nodes - distrk: each k-point on 1 cores, 1 groups - distr: one band on NCORE= 1 cores, 1 groups - Offloading initialized ... 1 GPUs detected - - --------------------------------------------------------------------------------------------------------- - - - INCAR: - SYSTEM = CuInSe - ISTART = 1 - ENCUT = 600 - ISMEAR = 0 - SIGMA = 0.01 - LMAXMIX = 4 - PREC = accurate - KPAR = 1 - LHFCALC = .TRUE. - PRECFOCK = Normal - AEXX = 0.25 - HFSCREEN = 0.2 - ALGO = Normal - TIME = 0.4 - NKRED = 2 - NELMIN = 3 - EDIFF = 1E-5 - - POTCAR: PAW_PBE Cu 05Jan2001 - POTCAR: PAW_PBE In_d 06Sep2000 - POTCAR: PAW_PBE Se 06Sep2000 - POTCAR: PAW_PBE Cu 05Jan2001 - VRHFIN =Cu: d10 p1 - LEXCH = PE - EATOM = 1390.9800 eV, 102.2341 Ry - - TITEL = PAW_PBE Cu 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.000 partial core radius - POMASS = 63.546; ZVAL = 11.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) - ENMAX = 273.214; ENMIN = 204.910 eV - RCLOC = 1.712 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 516.456 - DEXC = -.008 - RMAX = 2.789 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.302 radius for radial grids - QCUT = -4.481; QGAM = 8.962 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.300 - 2 .000 23 2.300 - 0 .000 23 2.300 - 0 .000 23 2.300 - 1 -.200 23 2.300 - 1 .000 23 2.300 - 3 .000 7 .000 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE In_d 06Sep2000 - VRHFIN =In: s2p1 - LEXCH = PE - EATOM = 1576.8738 eV, 115.8970 Ry - - TITEL = PAW_PBE In_d 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.200 partial core radius - POMASS = 114.820; ZVAL = 13.000 mass and valenz - RCORE = 2.500 outmost cutoff radius - RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) - ENMAX = 239.218; ENMIN = 179.413 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 449.704 - DEXC = -.003 - RMAX = 2.981 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.630 radius for radial grids - QCUT = -4.193; QGAM = 8.386 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.500 - 2 -.100 23 2.500 - 0 .000 23 2.500 - 0 .000 23 2.500 - 1 .000 23 2.500 - 1 .000 23 2.500 - 3 -.100 7 2.500 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE Se 06Sep2000 - VRHFIN =Se: s2p4 - LEXCH = PE - EATOM = 256.9644 eV, 18.8864 Ry - - TITEL = PAW_PBE Se 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.900 partial core radius - POMASS = 78.960; ZVAL = 6.000 mass and valenz - RCORE = 2.100 outmost cutoff radius - RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) - ENMAX = 211.534; ENMIN = 158.651 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 446.842 - DEXC = -.031 - RMAX = 3.170 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.177 radius for radial grids - QCUT = -3.943; QGAM = 7.886 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 2.100 - 0 .000 23 2.100 - 1 .000 23 2.100 - 1 .000 23 2.100 - 2 .000 23 2.100 - 3 -.100 7 2.100 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 5 - number of lm-projection operators is LMMAX = 13 - - ----------------------------------------------------------------------------- -| | -| ----> ADVICE to this user running VASP <---- | -| | -| You have a (more or less) 'large supercell' and for larger cells it | -| might be more efficient to use real-space projection operators. | -| Therefore, try LREAL= Auto in the INCAR file. | -| Mind: If you want to do very accurate calculations, keep the | -| reciprocal projection scheme (i.e. LREAL=.FALSE.). | -| | - ----------------------------------------------------------------------------- - - PAW_PBE Cu 05Jan2001 : - energy of atom 1 EATOM=-1390.9800 - kinetic energy error for atom= 0.0021 (will be added to EATOM!!) - PAW_PBE In_d 06Sep2000 : - energy of atom 2 EATOM=-1576.8738 - kinetic energy error for atom= 0.0011 (will be added to EATOM!!) - PAW_PBE Se 06Sep2000 : - energy of atom 3 EATOM= -256.9644 - kinetic energy error for atom= 0.0006 (will be added to EATOM!!) - - - POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 - positions in direct lattice - No initial velocities read in - - - exchange-correlation table for PE - RHO(1)= 0.500 N(1) = 2000 - RHO(2)= 100.500 N(2) = 4000 - - - --------------------------------------------------------------------------------------------------------- - - - ion position nearest neighbor table - 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 - 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 - 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 - 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 - 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 - 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 - 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 - 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 - 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 - 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 - 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 - 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 - 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 - 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 - 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 - 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 - 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 - 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 - 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 - 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 - 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 - 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 - 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 - 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 - 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 - 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 - 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 - 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 - 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 - 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 - 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 - 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 - 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 - 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 - 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 - 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 - 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 - 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 - 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 - 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 - 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 - 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 - 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 - 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 - 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 - 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 - 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 - 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 - 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 - 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 - 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 - 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 - 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 - 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 - 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 - 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 - 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 - 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 - 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 - 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 - 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 - 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 - 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 - 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 - 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 - 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 - 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 - 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 - 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 - 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 - 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 - 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 - 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 - 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 - 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 - 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 - 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 - 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 - 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 - 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 - 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 - 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 - 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 - 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 - 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 - 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 - 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 - 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 - 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 - 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 - 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 - 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 - 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 - 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 - 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 - 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 - 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 - 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 - 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 - 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 - 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 - 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 - 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 - 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 - 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 - 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 - 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 - 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 - 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 - 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 - 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 - 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 - 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 - 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 - 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 - 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 - 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 - 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 - 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 - 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 - 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 - 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 - 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 - 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 - 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 - 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 - 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 - 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 - - LATTYP: Found a simple tetragonal cell. - ALAT = 11.5648002625 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) - A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) - A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) - - -Analysis of symmetry for initial positions (statically): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The static configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - -Analysis of symmetry for dynamics (positions and initial velocities): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The dynamic configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - - Subroutine INISYM returns: Found 8 space group operations - (whereof 4 operations are pure point group operations), - and found 16 'primitive' translations - - ----------------------------------------------------------------------------------------- - - Primitive cell - - volume of cell : 194.2507 - - direct lattice vectors reciprocal lattice vectors - 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 - -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 - 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 - - length of vectors - 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 - - position of ions in fractional coordinates (direct lattice) - 0.750000000 0.250000000 0.500000000 - 0.000000000 0.000000000 0.000000000 - 0.250000000 0.750000000 0.500000000 - 0.500000000 0.500000000 0.000000000 - 0.375000000 0.889999986 0.014999986 - 0.875000000 0.360000014 0.985000014 - 0.110000000 0.125000000 0.485000000 - 0.639999986 0.625000000 0.514999986 - - ion indices of the primitive-cell ions - primitive index ion index - 1 1 - 2 9 - 3 33 - 4 41 - 5 69 - 6 81 - 7 97 - 8 109 - ----------------------------------------------------------------------------------------- - - - - KPOINTS: KPOINTS - -Automatic generation of k-mesh. - Grid dimensions read from file: - generate k-points for: 4 4 2 - - Generating k-lattice: - - Cartesian coordinates Fractional coordinates (reciprocal lattice) - 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000 - 0.000000000 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 - 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 - - Length of vectors - 0.021617321 0.021617321 0.021516112 - - Shift w.r.t. Gamma in fractional coordinates (k-lattice) - 0.000000000 0.000000000 0.000000000 - - - Subroutine IBZKPT returns following result: - =========================================== - - Found 12 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.250000 0.000000 0.000000 4.000000 - 0.500000 0.000000 0.000000 2.000000 - 0.250000 0.250000 0.000000 4.000000 - 0.500000 0.250000 0.000000 4.000000 - 0.500000 0.500000 0.000000 1.000000 - 0.000000 0.000000 0.500000 1.000000 - 0.250000 0.000000 0.500000 4.000000 - 0.500000 0.000000 0.500000 2.000000 - 0.250000 0.250000 0.500000 4.000000 - 0.500000 0.250000 0.500000 4.000000 - 0.500000 0.500000 0.500000 1.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.021617 0.000000 0.000000 4.000000 - 0.043235 0.000000 0.000000 2.000000 - 0.021617 0.021617 0.000000 4.000000 - 0.043235 0.021617 0.000000 4.000000 - 0.043235 0.043235 0.000000 1.000000 - 0.000000 0.000000 0.021516 1.000000 - 0.021617 0.000000 0.021516 4.000000 - 0.043235 0.000000 0.021516 2.000000 - 0.021617 0.021617 0.021516 4.000000 - 0.043235 0.021617 0.021516 4.000000 - 0.043235 0.043235 0.021516 1.000000 - - - Subroutine IBZKPT_HF returns following result: - ============================================== - - Found 32 k-points in 1st BZ - the following 32 k-points will be used (e.g. in the exchange kernel) - Following reciprocal coordinates: # in IRBZ - 0.000000 0.000000 0.000000 0.03125000 1 t-inv F - 0.250000 0.000000 0.000000 0.03125000 2 t-inv F - 0.500000 0.000000 0.000000 0.03125000 3 t-inv F - 0.250000 0.250000 0.000000 0.03125000 4 t-inv F - 0.500000 0.250000 0.000000 0.03125000 5 t-inv F - 0.500000 0.500000 0.000000 0.03125000 6 t-inv F - 0.000000 0.000000 0.500000 0.03125000 7 t-inv F - 0.250000 0.000000 0.500000 0.03125000 8 t-inv F - 0.500000 0.000000 0.500000 0.03125000 9 t-inv F - 0.250000 0.250000 0.500000 0.03125000 10 t-inv F - 0.500000 0.250000 0.500000 0.03125000 11 t-inv F - 0.500000 0.500000 0.500000 0.03125000 12 t-inv F - 0.000000 -0.250000 -0.000000 0.03125000 2 t-inv F - -0.250000 -0.000000 0.000000 0.03125000 2 t-inv F - -0.000000 0.250000 -0.000000 0.03125000 2 t-inv F - 0.000000 -0.500000 -0.000000 0.03125000 3 t-inv F - 0.250000 -0.250000 -0.000000 0.03125000 4 t-inv F - -0.250000 -0.250000 0.000000 0.03125000 4 t-inv F - -0.250000 0.250000 -0.000000 0.03125000 4 t-inv F - 0.250000 -0.500000 -0.000000 0.03125000 5 t-inv F - -0.500000 -0.250000 0.000000 0.03125000 5 t-inv F - -0.250000 0.500000 -0.000000 0.03125000 5 t-inv F - 0.000000 -0.250000 -0.500000 0.03125000 8 t-inv F - -0.250000 -0.000000 0.500000 0.03125000 8 t-inv F - -0.000000 0.250000 -0.500000 0.03125000 8 t-inv F - 0.000000 -0.500000 -0.500000 0.03125000 9 t-inv F - 0.250000 -0.250000 -0.500000 0.03125000 10 t-inv F - -0.250000 -0.250000 0.500000 0.03125000 10 t-inv F - -0.250000 0.250000 -0.500000 0.03125000 10 t-inv F - 0.250000 -0.500000 -0.500000 0.03125000 11 t-inv F - -0.500000 -0.250000 0.500000 0.03125000 11 t-inv F - -0.250000 0.500000 -0.500000 0.03125000 11 t-inv F - - --------------------------------------------------------------------------------------------------------- - - - - - Dimension of arrays: - k-points NKPTS = 12 k-points in BZ NKDIM = 32 number of bands NBANDS= 691 - number of dos NEDOS = 301 number of ions NIONS = 128 - non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 - total plane-waves NPLWV = ****** - max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 - dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 - dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 - support grid NGXF= 192 NGYF= 192 NGZF= 384 - ions per type = 32 32 64 - NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. - NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. - - SYSTEM = CuInSe - POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 - - Startparameter for this run: - NWRITE = 2 write-flag & timer - PREC = accura normal or accurate (medium, high low for compatibility) - ISTART = 0 job : 0-new 1-cont 2-samecut - ICHARG = 2 charge: 1-file 2-atom 10-const - ISPIN = 1 spin polarized calculation? - LNONCOLLINEAR = F non collinear calculations - LSORBIT = F spin-orbit coupling - INIWAV = 1 electr: 0-lowe 1-rand 2-diag - LASPH = F aspherical Exc in radial PAW - Electronic Relaxation 1 - ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z - ENINI = 600.0 initial cutoff - ENAUG = 516.5 eV augmentation charge cutoff - NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps - EDIFF = 0.1E-04 stopping-criterion for ELM - LREAL = F real-space projection - NLSPLINE = F spline interpolate recip. space projectors - LCOMPAT= F compatible to vasp.4.4 - GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 - LMAXPAW = -100 max onsite density - LMAXMIX = 4 max onsite mixed and CHGCAR - VOSKOWN= 0 Vosko Wilk Nusair interpolation - ROPT = 0.00000 0.00000 0.00000 - Ionic relaxation - EDIFFG = 0.1E-03 stopping-criterion for IOM - NSW = 0 number of steps for IOM - NBLOCK = 1; KBLOCK = 1 inner block; outer block - IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 0 steps in history (QN), initial steepest desc. (CG) - ISIF = 0 stress and relaxation - IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb - ISYM = 3 0-nonsym 1-usesym 2-fastsym - LCORR = T Harris-Foulkes like correction to forces - - POTIM = 0.5000 time-step for ionic-motion - TEIN = 0.0 initial temperature - TEBEG = 0.0; TEEND = 0.0 temperature during run - SMASS = -3.00 Nose mass-parameter (am) - estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. - SCALEE = 1.0000 scale energy and forces - NPACO = 256; APACO = 10.0 distance and # of slots for P.C. - PSTRESS= 0.0 pullay stress - - Mass of Ions in am - POMASS = 63.55114.82 78.96 - Ionic Valenz - ZVAL = 11.00 13.00 6.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 -1.00 -1.00 - virtual crystal weights - VCA = 1.00 1.00 1.00 - NELECT = 1152.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down - - DOS related values: - EMIN = 10.00; EMAX =-10.00 energy-range for DOS - EFERMI = 0.00; METHOD = LEGACY - ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus - EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 - - Electronic relaxation 2 (details) - IALGO = 38 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= F optimize rotation matrix (better conditioning) - LROBUST= F robust break criterion during scf (extrapolated energy error) - ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) - TURBO = 0 0=normal 1=particle mesh - IRESTART = 0 0=no restart 2=restart with 2 vectors - NREBOOT = 0 no. of reboots - NMIN = 0 reboot dimension - EREF = 0.00 reference energy to select bands - IMIX = 1 mixing-type and parameters - AMIX = 0.40; BMIX = 1.00 - AMIX_MAG = 1.60; BMIX_MAG = 1.00 - AMIN = 0.10 - WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 - - Intra band minimization: - WEIMIN = 0.0000 energy-eigenvalue tresh-hold - EBREAK = 0.36E-08 absolut break condition - DEPER = 0.30 relativ break condition - - TIME = 0.40 timestep for ELM - - volume/ion in A,a.u. = 24.28 163.86 - Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 - Thomas-Fermi vector in A = 2.312347 - - Write flags - LWAVE = T write WAVECAR - LDOWNSAMPLE = F k-point downsampling of WAVECAR - LCHARG = T write CHGCAR - LVTOT = F write LOCPOT, total local potential - LVHAR = F write LOCPOT, Hartree potential only - WRT_POTENTIAL= false ! write potential to hdf5 file - LELF = F write electronic localiz. function (ELF) - LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes - - - Python interface - PLUGINS active = F recompile with -DPLUGINS to activate - - Dipole corrections - LMONO = F monopole corrections only (constant potential shift) - LDIPOL = F correct potential (dipole corrections) - IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions - EPSILON = 1.0000000 bulk dielectric constant - LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density - VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential - -Coulomb truncation method - LTRUNCATE = F Coulomb kernel truncation to be used - - - Exchange correlation treatment: - GGA = PE functional components - XC_C = 1 coefficients multiplying the functional components - LIBXC = F Libxc - VOSKOWN = 0 Vosko Wilk Nusair interpolation - EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP - LHFCALC = T Hartree Fock is set to - LSYMGRAD= F symmetrize gradient (conserves proper symmetry) - PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) - LRHFCALC= F long range Hartree Fock - LRSCOR = F long range correlation only (use DFT for short range part) - LTHOMAS = F Thomas Fermi screening in HF - LMODELHF= F short range full HF, long range fraction AEXX - FOCKCORR= 1 mode to apply convergence corrections - LFOCKACE= T use Adeptively-Compressed-Exchange operator - ENCUT4O = -1.0 cutoff for four orbital integrals eV - LMAXFOCK= 4 L truncation for augmentation on plane wave grid - LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid - NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration - LFOCKAEDFT= F apply the AE augmentation even for DFT - NKREDX = 2 reduce k-point grid by - NKREDY = 2 reduce k-point grid by - NKREDZ = 2 reduce k-point grid by - SHIFTRED= F shift reduced grid of Gamma - HFKIDENT= F idential grid for each k-point - ODDONLY = F use only odd q-grid points - EVENONLY= F use only even q-grid points - HFALPHA = -1.0000 decay constant for conv. correction - MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion - AEXX = 0.2500 exact exchange contribution - HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) - HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) - HFRCUT = 0.0000 spherical cutoff for potential kernel - ALDAX = 0.7500 LDA exchange part - AGGAX = 0.7500 GGA exchange part - AMGGAX = 0.7500 meta-GGA exchange part - ALDAC = 1.0000 LDA correlation - AGGAC = 1.0000 GGA correlation - AMGGAC = 1.0000 meta-GGA correlation - ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel - NBANDSGWLOW= 1 first orbital included in HF term - NBLOCK_FOCK= 64 blocking factor in FOCK_ACC - - Parameters of functionals: - PE: - No parameter - - Van der Waals corrections - IVDW = 0 specifies the selected vdW correction - - Linear response parameters - LEPSILON= F determine dielectric tensor - LRPA = F only Hartree local field effects (RPA) - LNABLA = F use nabla operator in PAW spheres - LVEL = F velocity operator in full k-point grid - CSHIFT =0.1000 complex shift for real part using Kramers Kronig - OMEGAMAX= -1.0 maximum frequency - DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate - RTIME = -0.100 relaxation time in fs - (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) - DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time - - Optional k-point grid parameters - LKPOINTS_OPT = F use optional k-point grid - KPOINTS_OPT_MODE= 1 mode for optional k-point grid - - Orbital magnetization related: - ORBITALMAG= F switch on orbital magnetization - LCHIMAG = F perturbation theory with respect to B field - DQ = 0.001000 dq finite difference perturbation B field - LLRAUG = F two centre corrections for induced B field - LBONE = F B-component reconstruction in AE one-centre - LVGVCALC = T calculate vGv susceptibility - LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 - - Random number generation: - RANDOM_GENERATOR = DEFAULT - PCG_SEED = not used - - --------------------------------------------------------------------------------------------------------- - - - Static calculation - charge density and potential will be updated during run - non-spin polarized calculation - Variant of blocked Davidson - Davidson routine will perform the subspace rotation - perform sub-space diagonalisation - after iterative eigenvector-optimisation - Kerker-like mixing scheme - using additional bands 115 - reciprocal scheme for non local part - use partial core corrections - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Gauss-broadening in eV SIGMA = 0.01 - - --------------------------------------------------------------------------------------------------------- - - - energy-cutoff : 600.00 - volume of cell : 3108.01 - direct lattice vectors reciprocal lattice vectors - 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 0.000000000 - 0.000000000 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 - 0.000000000 0.000000000 23.238399506 0.000000000 0.000000000 0.043032223 - - length of vectors - 11.564800263 11.564800263 23.238399506 0.086469284 0.086469284 0.043032223 - - - - k-points in units of 2pi/SCALE and weight: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.02161732 0.00000000 0.00000000 0.125 - 0.04323464 0.00000000 0.00000000 0.063 - 0.02161732 0.02161732 0.00000000 0.125 - 0.04323464 0.02161732 0.00000000 0.125 - 0.04323464 0.04323464 0.00000000 0.031 - 0.00000000 0.00000000 0.02151611 0.031 - 0.02161732 0.00000000 0.02151611 0.125 - 0.04323464 0.00000000 0.02151611 0.063 - 0.02161732 0.02161732 0.02151611 0.125 - 0.04323464 0.02161732 0.02151611 0.125 - 0.04323464 0.04323464 0.02151611 0.031 - - k-points in reciprocal lattice and weights: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.25000000 0.00000000 0.00000000 0.125 - 0.50000000 0.00000000 0.00000000 0.063 - 0.25000000 0.25000000 0.00000000 0.125 - 0.50000000 0.25000000 0.00000000 0.125 - 0.50000000 0.50000000 0.00000000 0.031 - 0.00000000 0.00000000 0.50000000 0.031 - 0.25000000 0.00000000 0.50000000 0.125 - 0.50000000 0.00000000 0.50000000 0.063 - 0.25000000 0.25000000 0.50000000 0.125 - 0.50000000 0.25000000 0.50000000 0.125 - 0.50000000 0.50000000 0.50000000 0.031 - - position of ions in fractional coordinates (direct lattice) - 0.00000000 0.25000000 0.12500000 - 0.00000000 0.25000000 0.62500000 - 0.00000000 0.75000000 0.12500000 - 0.00000000 0.75000000 0.62500000 - 0.50000000 0.25000000 0.12500000 - 0.50000000 0.25000000 0.62500000 - 0.50000000 0.75000000 0.12500000 - 0.50000000 0.75000000 0.62500000 - 0.00000000 0.00000000 0.00000000 - 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10.20593615 4.33680010 13.07159972 - 10.20593615 10.11920023 1.45239997 - 10.20593615 10.11920023 13.07159972 - 4.25006418 4.33680010 7.26199985 - 4.25006418 4.33680010 18.88119960 - 4.25006418 10.11920023 7.26199985 - 4.25006418 10.11920023 18.88119960 - 10.03246431 4.33680010 7.26199985 - 10.03246431 4.33680010 18.88119960 - 10.03246431 10.11920023 7.26199985 - 10.03246431 10.11920023 18.88119960 - 1.53233595 1.44560003 7.26199985 - 1.53233595 1.44560003 18.88119960 - 1.53233595 7.22800016 7.26199985 - 1.53233595 7.22800016 18.88119960 - 7.31473609 1.44560003 7.26199985 - 7.31473609 1.44560003 18.88119960 - 7.31473609 7.22800016 7.26199985 - 7.31473609 7.22800016 18.88119960 - - - --------------------------------------------------------------------------------------------------------- - - - k-point 1 : 0.0000 0.0000 0.0000 plane waves: 103737 - k-point 2 : 0.2500 0.0000 0.0000 plane waves: 103664 - k-point 3 : 0.5000 0.0000 0.0000 plane waves: 103746 - k-point 4 : 0.2500 0.2500 0.0000 plane waves: 103733 - k-point 5 : 0.5000 0.2500 0.0000 plane waves: 103806 - k-point 6 : 0.5000 0.5000 0.0000 plane waves: 103776 - k-point 7 : 0.0000 0.0000 0.5000 plane waves: 103620 - k-point 8 : 0.2500 0.0000 0.5000 plane waves: 103670 - k-point 9 : 0.5000 0.0000 0.5000 plane waves: 103728 - k-point 10 : 0.2500 0.2500 0.5000 plane waves: 103756 - k-point 11 : 0.5000 0.2500 0.5000 plane waves: 103732 - k-point 12 : 0.5000 0.5000 0.5000 plane waves: 103688 - - maximum and minimum number of plane-waves per node : 103806 103620 - - maximum number of plane-waves: 103806 - maximum index in each direction: - IXMAX= 23 IYMAX= 23 IZMAX= 46 - IXMIN= -23 IYMIN= -23 IZMIN= -46 - - - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) - - - FFT grid for exact exchange (Hartree Fock) - NGX = 70; NGY = 70; NGZ =140 - - - Radii for the augmentation spheres in the non-local exchange - for species 1 augmentation radius 1.218 (default was 1.005) - energy cutoff for augmentation 2400.0 - for species 2 augmentation radius 1.347 (default was 1.077) - energy cutoff for augmentation 2400.0 - for species 3 augmentation radius 1.152 (default was 1.081) - energy cutoff for augmentation 2400.0 - Maximum index for augmentation-charges in exchange 2277 - SETUP_FOCK is finished - - total amount of memory used by VASP MPI-rank0 16335244. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 52584. kBytes - wavefun : 14035370. kBytes - - INWAV: cpu time 0.0001: real time 0.0003 - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 1152.0000000 magnetization - keeping initial charge density in first step - - --------------------------------------------------------------------------------------------------------- - - - Maximum index for augmentation-charges 24086 (set IRDMAX) - - --------------------------------------------------------------------------------------------------------- - - - First call to EWALD: gamma= 0.121 - Maximum number of real-space cells 3x 3x 2 - Maximum number of reciprocal cells 2x 2x 4 - - FEWALD: cpu time 0.3590: real time 0.3602 - - ---------------------------------------- Ionic step 1 ------------------------------------------- - - - - ---------------------------------------- Iteration 1( 1) --------------------------------------- - - - POTLOK: cpu time 0.0450: real time 0.0452 - SETDIJ: cpu time 0.2502: real time 0.2638 - EDDAV: cpu time 51.5900: real time 51.7989 - DOS: cpu time 0.0019: real time 0.0019 - -------------------------------------------- - LOOP: cpu time 51.8875: real time 52.1101 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.6702369E+05 (-0.5169623E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00098635 - eigenvalues EBANDS = 8764.52664351 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -67023.68655189 eV - - energy without entropy = -67023.68556554 energy(sigma->0) = -67023.68605871 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 2) --------------------------------------- - - - EDDAV: cpu time 51.4975: real time 51.7162 - DOS: cpu time 0.0020: real time 0.0020 - -------------------------------------------- - LOOP: cpu time 51.4995: real time 51.7182 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.1195392E+05 (-0.1169628E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00103885 - eigenvalues EBANDS = -3189.39615906 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -78977.60940695 eV - - energy without entropy = -78977.60836811 energy(sigma->0) = -78977.60888753 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 3) --------------------------------------- - - - EDDAV: cpu time 53.2717: real time 53.5035 - DOS: cpu time 0.0011: real time 0.0011 - -------------------------------------------- - LOOP: cpu time 53.2728: real time 53.5046 - - eigenvalue-minimisations : 17350 - total energy-change (2. order) :-0.2830232E+04 (-0.2650468E+04) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6019.62906060 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -81807.84126965 eV - - energy without entropy = -81807.84126965 energy(sigma->0) = -81807.84126965 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 4) --------------------------------------- - - - EDDAV: cpu time 58.9794: real time 59.2242 - DOS: cpu time 0.0012: real time 0.0012 - -------------------------------------------- - LOOP: cpu time 58.9807: real time 59.2276 - - eigenvalue-minimisations : 19656 - total energy-change (2. order) :-0.3644269E+03 (-0.3566506E+03) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6384.05598941 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -82172.26819846 eV - - energy without entropy = -82172.26819846 energy(sigma->0) = -82172.26819846 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 5) --------------------------------------- - - - POTLOK: cpu time 12.1193: real time 12.1499 - SETDIJ: cpu time 0.4665: real time 0.4679 - EDDAV: cpu time 2100.3100: real time 2107.4223 - DOS: cpu time 0.0011: real time 0.0011 - CHARGE: cpu time 3.6922: real time 3.7203 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 2116.6316: real time 2123.8019 - - eigenvalue-minimisations : 20096 - total energy-change (2. order) : 0.8149877E+05 (-0.6578058E+02) - number of electron 1151.9999780 magnetization - augmentation part 394.1642124 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 2663.24070540 - -V(xc)+E(xc) XCENC = 2001.70111127 - PAW double counting = 80981.54612387 -84139.69796555 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.38101508 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -673.50052770 eV - - energy without entropy = -673.50052770 energy(sigma->0) = -673.50052770 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 6) --------------------------------------- - - - POTLOK: cpu time 12.2430: real time 12.2760 - SETDIJ: cpu time 0.4651: real time 0.4663 - EDDAV: cpu time 2105.5774: real time 2114.0243 - DOS: cpu time 0.0013: real time 0.0013 - CHARGE: cpu time 3.6621: real time 3.6888 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 2121.9917: real time 2130.4996 - - eigenvalue-minimisations : 23560 - total energy-change (2. order) : 0.4973375E+01 (-0.5542553E+01) - number of electron 1151.9999650 magnetization - augmentation part 390.5699888 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36161.92304014 - -exchange EXHF = 2598.11532839 - -V(xc)+E(xc) XCENC = 2009.41516120 - PAW double counting = 82275.28772783 -85463.73576474 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5494.73116254 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -668.52715311 eV - - energy without entropy = -668.52715311 energy(sigma->0) = -668.52715311 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 7) --------------------------------------- - - - POTLOK: cpu time 12.1290: real time 12.1670 - SETDIJ: cpu time 0.4691: real time 0.4736 - EDDAV: cpu time 2109.2659: real time 2116.2421 - DOS: cpu time 0.0016: real time 0.0059 - CHARGE: cpu time 3.6807: real time 3.7080 - MIXING: cpu time 0.0426: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 2125.5889: real time 2132.6397 - - eigenvalue-minimisations : 24048 - total energy-change (2. order) : 0.2773724E+01 (-0.2197912E+01) - number of electron 1151.9999570 magnetization - augmentation part 394.3677338 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35984.64355243 - -exchange EXHF = 2574.27733853 - -V(xc)+E(xc) XCENC = 2007.61880356 - PAW double counting = 82773.33281794 -85921.03017985 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5684.35325384 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -665.75342919 eV - - energy without entropy = -665.75342919 energy(sigma->0) = -665.75342919 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 8) --------------------------------------- - - - POTLOK: cpu time 12.1825: real time 12.2247 - SETDIJ: cpu time 0.4653: real time 0.4677 - EDDAV: cpu time 2100.1192: real time 2107.0713 - DOS: cpu time 0.0013: real time 0.0017 - CHARGE: cpu time 3.6713: real time 3.6851 - MIXING: cpu time 0.0417: real time 0.0422 - -------------------------------------------- - LOOP: cpu time 2116.4813: real time 2123.4927 - - eigenvalue-minimisations : 19560 - total energy-change (2. order) :-0.4439043E+00 (-0.7593610E+00) - number of electron 1151.9999522 magnetization - augmentation part 394.5174407 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.64548107 - -exchange EXHF = 2578.95995093 - -V(xc)+E(xc) XCENC = 2010.10038854 - PAW double counting = 83307.93535998 -86497.30690146 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5637.28524733 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.19733351 eV - - energy without entropy = -666.19733351 energy(sigma->0) = -666.19733351 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 9) --------------------------------------- - - - POTLOK: cpu time 12.0911: real time 12.1443 - SETDIJ: cpu time 0.4657: real time 0.4668 - EDDAV: cpu time 2100.5022: real time 2107.6658 - DOS: cpu time 0.0013: real time 0.0020 - CHARGE: cpu time 3.6641: real time 3.6730 - MIXING: cpu time 0.0430: real time 0.0435 - -------------------------------------------- - LOOP: cpu time 2116.7673: real time 2123.9955 - - eigenvalue-minimisations : 20728 - total energy-change (2. order) : 0.4576560E-01 (-0.5141762E-01) - number of electron 1151.9999494 magnetization - augmentation part 393.9801244 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.48483148 - -exchange EXHF = 2574.92385064 - -V(xc)+E(xc) XCENC = 2011.02229549 - PAW double counting = 83656.37477020 -86870.12813207 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5609.90411758 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.15156791 eV - - energy without entropy = -666.15156791 energy(sigma->0) = -666.15156791 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 10) --------------------------------------- - - - POTLOK: cpu time 12.0349: real time 12.0830 - SETDIJ: cpu time 0.4647: real time 0.4669 - EDDAV: cpu time 2106.3225: real time 2166.6073 - DOS: cpu time 0.0013: real time 0.0016 - CHARGE: cpu time 3.6635: real time 3.6724 - MIXING: cpu time 0.0417: real time 0.0422 - -------------------------------------------- - LOOP: cpu time 2122.5286: real time 2182.8735 - - eigenvalue-minimisations : 22296 - total energy-change (2. order) : 0.5533180E-01 (-0.1754839E-01) - number of electron 1151.9999477 magnetization - augmentation part 394.0289924 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35977.96914537 - -exchange EXHF = 2572.77015417 - -V(xc)+E(xc) XCENC = 2010.92387935 - PAW double counting = 83835.52737307 -87057.22367692 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.16941731 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09623611 eV - - energy without entropy = -666.09623611 energy(sigma->0) = -666.09623611 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 11) --------------------------------------- - - - POTLOK: cpu time 12.2478: real time 12.2763 - SETDIJ: cpu time 0.4650: real time 0.4661 - EDDAV: cpu time 2101.3833: real time 2109.5333 - DOS: cpu time 0.0013: real time 0.0023 - CHARGE: cpu time 3.6663: real time 3.6758 - MIXING: cpu time 0.0430: real time 0.0437 - -------------------------------------------- - LOOP: cpu time 2117.8067: real time 2125.9974 - - eigenvalue-minimisations : 21368 - total energy-change (2. order) : 0.9010709E-02 (-0.4806393E-02) - number of electron 1151.9999467 magnetization - augmentation part 393.9509632 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35972.61719043 - -exchange EXHF = 2573.56619926 - -V(xc)+E(xc) XCENC = 2011.09983028 - PAW double counting = 83947.72621535 -87177.83683668 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5617.07004007 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08722540 eV - - energy without entropy = -666.08722540 energy(sigma->0) = -666.08722540 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 12) --------------------------------------- - - - POTLOK: cpu time 12.1516: real time 12.1823 - SETDIJ: cpu time 0.4642: real time 0.4665 - EDDAV: cpu time 2098.3760: real time 2106.2433 - DOS: cpu time 0.0012: real time 0.0017 - CHARGE: cpu time 3.6754: real time 3.6978 - MIXING: cpu time 0.0414: real time 0.0419 - -------------------------------------------- - LOOP: cpu time 2114.7097: real time 2122.6336 - - eigenvalue-minimisations : 20384 - total energy-change (2. order) :-0.8901095E-03 (-0.1003013E-02) - number of electron 1151.9999460 magnetization - augmentation part 393.9330520 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35969.08836569 - -exchange EXHF = 2573.75773200 - -V(xc)+E(xc) XCENC = 2011.21100232 - PAW double counting = 84012.92287998 -87247.18014371 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.75581732 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08811551 eV - - energy without entropy = -666.08811551 energy(sigma->0) = -666.08811551 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 13) --------------------------------------- - - - POTLOK: cpu time 11.9632: real time 11.9945 - SETDIJ: cpu time 0.4652: real time 0.4663 - EDDAV: cpu time 2099.9093: real time 2107.6566 - DOS: cpu time 0.0013: real time 0.0023 - CHARGE: cpu time 3.6703: real time 3.6790 - MIXING: cpu time 0.0430: real time 0.0435 - -------------------------------------------- - LOOP: cpu time 2116.0522: real time 2123.8422 - - eigenvalue-minimisations : 20656 - total energy-change (2. order) :-0.1309232E-02 (-0.2143340E-03) - number of electron 1151.9999457 magnetization - augmentation part 393.9339780 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.47944341 - -exchange EXHF = 2573.87625433 - -V(xc)+E(xc) XCENC = 2011.30057291 - PAW double counting = 84052.01788997 -87288.71412257 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.13517287 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08942474 eV - - energy without entropy = -666.08942474 energy(sigma->0) = -666.08942474 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 14) --------------------------------------- - - - POTLOK: cpu time 12.0132: real time 12.0637 - SETDIJ: cpu time 0.4651: real time 0.4676 - EDDAV: cpu time 2097.9405: real time 2105.0778 - DOS: cpu time 0.0012: real time 0.0017 - CHARGE: cpu time 3.6709: real time 3.6825 - MIXING: cpu time 0.0420: real time 0.0425 - -------------------------------------------- - LOOP: cpu time 2114.1328: real time 2121.3358 - - eigenvalue-minimisations : 20120 - total energy-change (2. order) :-0.1031326E-02 (-0.1091694E-03) - number of electron 1151.9999455 magnetization - augmentation part 393.9290508 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.08266273 - -exchange EXHF = 2573.92291303 - -V(xc)+E(xc) XCENC = 2011.37231596 - PAW double counting = 84076.33077623 -87314.62201144 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5615.05638402 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09045607 eV - - energy without entropy = -666.09045607 energy(sigma->0) = -666.09045607 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 15) --------------------------------------- - - - POTLOK: cpu time 12.1581: real time 12.1931 - SETDIJ: cpu time 0.4650: real time 0.4785 - EDDAV: cpu time 2095.2246: real time 2102.3759 - DOS: cpu time 0.0013: real time 0.0022 - CHARGE: cpu time 3.6713: real time 3.6841 - MIXING: cpu time 0.0430: real time 0.0435 - -------------------------------------------- - LOOP: cpu time 2111.5632: real time 2118.7774 - - eigenvalue-minimisations : 18512 - total energy-change (2. order) :-0.7197375E-03 (-0.5733245E-04) - number of electron 1151.9999453 magnetization - augmentation part 393.9283733 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.90444934 - -exchange EXHF = 2573.90756409 - -V(xc)+E(xc) XCENC = 2011.41494420 - PAW double counting = 84091.10034481 -87330.30062961 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5614.35354686 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09117581 eV - - energy without entropy = -666.09117581 energy(sigma->0) = -666.09117581 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 16) --------------------------------------- - - - POTLOK: cpu time 12.1126: real time 12.1409 - SETDIJ: cpu time 0.4645: real time 0.4669 - EDDAV: cpu time 2087.6512: real time 2095.8420 - DOS: cpu time 0.0012: real time 0.0016 - CHARGE: cpu time 3.6815: real time 3.6903 - MIXING: cpu time 0.0430: real time 0.0436 - -------------------------------------------- - LOOP: cpu time 2103.9540: real time 2112.1853 - - eigenvalue-minimisations : 16336 - total energy-change (2. order) :-0.4333971E-03 (-0.3106369E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9264598 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.92648609 - -exchange EXHF = 2573.90208845 - -V(xc)+E(xc) XCENC = 2011.44319441 - PAW double counting = 84100.15403651 -87339.93503901 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.77400039 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09160921 eV - - energy without entropy = -666.09160921 energy(sigma->0) = -666.09160921 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 17) --------------------------------------- - - - POTLOK: cpu time 12.1271: real time 12.1748 - SETDIJ: cpu time 0.4649: real time 0.4661 - EDDAV: cpu time 2089.8802: real time 2097.1449 - DOS: cpu time 0.0015: real time 0.0041 - CHARGE: cpu time 3.6695: real time 3.7038 - MIXING: cpu time 0.0419: real time 0.0421 - -------------------------------------------- - LOOP: cpu time 2106.1850: real time 2113.5358 - - eigenvalue-minimisations : 16504 - total energy-change (2. order) :-0.2401861E-03 (-0.1558018E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9259341 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.96196099 - -exchange EXHF = 2573.89290830 - -V(xc)+E(xc) XCENC = 2011.45978153 - PAW double counting = 84105.64965945 -87345.77423638 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.40259819 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09184939 eV - - energy without entropy = -666.09184939 energy(sigma->0) = -666.09184939 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 18) --------------------------------------- - - - POTLOK: cpu time 12.1692: real time 12.2114 - SETDIJ: cpu time 0.4665: real time 0.4795 - EDDAV: cpu time 2086.8031: real time 2093.8981 - DOS: cpu time 0.0014: real time 0.0033 - CHARGE: cpu time 3.6684: real time 3.6856 - MIXING: cpu time 0.0414: real time 0.0418 - -------------------------------------------- - LOOP: cpu time 2103.1501: real time 2110.3198 - - eigenvalue-minimisations : 15512 - total energy-change (2. order) :-0.1276520E-03 (-0.7827415E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9252625 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.02836811 - -exchange EXHF = 2573.89019545 - -V(xc)+E(xc) XCENC = 2011.47054742 - PAW double counting = 84109.01016986 -87349.34338175 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.13573682 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09197704 eV - - energy without entropy = -666.09197704 energy(sigma->0) = -666.09197704 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 19) --------------------------------------- - - - POTLOK: cpu time 12.0230: real time 12.0591 - SETDIJ: cpu time 0.4657: real time 0.4710 - EDDAV: cpu time 2087.1753: real time 2094.3414 - DOS: cpu time 0.0014: real time 0.0036 - CHARGE: cpu time 3.6791: real time 3.6990 - MIXING: cpu time 0.0424: real time 0.0426 - -------------------------------------------- - LOOP: cpu time 2103.3869: real time 2110.6167 - - eigenvalue-minimisations : 15272 - total energy-change (2. order) :-0.6740758E-04 (-0.4087980E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9250383 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.09029764 - -exchange EXHF = 2573.88848370 - -V(xc)+E(xc) XCENC = 2011.47743175 - PAW double counting = 84111.03899412 -87351.49594381 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.95530947 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09204445 eV - - energy without entropy = -666.09204445 energy(sigma->0) = -666.09204445 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 20) --------------------------------------- - - - POTLOK: cpu time 12.0562: real time 12.1149 - SETDIJ: cpu time 0.4650: real time 0.4775 - EDDAV: cpu time 2075.9065: real time 2083.1140 - DOS: cpu time 0.0013: real time 0.0031 - CHARGE: cpu time 3.6684: real time 3.6813 - MIXING: cpu time 0.0428: real time 0.0433 - -------------------------------------------- - LOOP: cpu time 2092.1402: real time 2099.4342 - - eigenvalue-minimisations : 11360 - total energy-change (2. order) :-0.3472363E-04 (-0.1970992E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9246187 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.15199204 - -exchange EXHF = 2573.88834319 - -V(xc)+E(xc) XCENC = 2011.48216169 - PAW double counting = 84112.26609611 -87352.79705703 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.82422799 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09207917 eV - - energy without entropy = -666.09207917 energy(sigma->0) = -666.09207917 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 21) --------------------------------------- - - - POTLOK: cpu time 12.0260: real time 12.0848 - SETDIJ: cpu time 0.4644: real time 0.4691 - EDDAV: cpu time 2074.8120: real time 2081.7966 - DOS: cpu time 0.0012: real time 0.0016 - CHARGE: cpu time 3.6749: real time 3.6841 - MIXING: cpu time 0.0430: real time 0.0435 - -------------------------------------------- - LOOP: cpu time 2091.0215: real time 2098.0797 - - eigenvalue-minimisations : 10560 - total energy-change (2. order) :-0.1796232E-04 (-0.1281860E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.20231825 - -exchange EXHF = 2573.88831701 - -V(xc)+E(xc) XCENC = 2011.48535650 - PAW double counting = 84112.98723893 -87353.56137473 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.73391349 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09209714 eV - - energy without entropy = -666.09209714 energy(sigma->0) = -666.09209714 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 22) --------------------------------------- - - - POTLOK: cpu time 12.0262: real time 12.0720 - SETDIJ: cpu time 0.4648: real time 0.4724 - EDDAV: cpu time 2072.8781: real time 2080.2783 - DOS: cpu time 0.0012: real time 0.0017 - -------------------------------------------- - LOOP: cpu time 2085.3706: real time 2092.8246 - - eigenvalue-minimisations : 10160 - total energy-change (2. order) :-0.9473668E-05 (-0.9127510E-06) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.24683248 - -exchange EXHF = 2573.88860324 - -V(xc)+E(xc) XCENC = 2011.48766800 - PAW double counting = 84113.41750643 -87354.01800035 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.66564836 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy = -666.09210661 energy(sigma->0) = -666.09210661 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - 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----------------------------------------------------------------------------------- - total drift: 0.000076 0.000100 0.000013 - - --------------------------------------------------------------------------------------------------------- - - - - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy= -666.09210661 energy(sigma->0) = -666.09210661 - - - --------------------------------------------------------------------------------------------------------- - - - POTLOK: cpu time 12.5238: real time 12.5764 - - --------------------------------------------------------------------------------------------------------- - - - writing wavefunctions - LOOP+: cpu time 40643.9124: real time 40841.7771 - 4ORBIT: cpu time 0.0001: real time 0.0006 - - total amount of memory used by VASP MPI-rank0 17972214. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 67968. kBytes - wavefun : 14035370. kBytes - fock_wrk : 1621586. kBytes - - - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 40703.121 - User time (sec): 40679.702 - System time (sec): 23.417 - Elapsed time (sec): 40901.405 - - Maximum memory used (kb): 32382584. - Average memory used (kb): N/A - - Minor page faults: 422418 - Major page faults: 8530 - Voluntary context switches: 743782 diff --git a/VASP/bench1/NREL-results/OUTCAR-G2 b/VASP/bench1/NREL-results/OUTCAR-G2 deleted file mode 100644 index dc2347e..0000000 --- a/VASP/bench1/NREL-results/OUTCAR-G2 +++ /dev/null @@ -1,10838 +0,0 @@ - vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex - executed on LinuxNV date 2025.10.26 21:30:31 - running 2 mpi-ranks, with 1 threads/rank, on 1 nodes - distrk: each k-point on 1 cores, 2 groups - distr: one band on NCORE= 1 cores, 1 groups - Offloading initialized ... 2 GPUs detected - - --------------------------------------------------------------------------------------------------------- - - - INCAR: - SYSTEM = CuInSe - ISTART = 1 - ENCUT = 600 - ISMEAR = 0 - SIGMA = 0.01 - LMAXMIX = 4 - PREC = accurate - KPAR = 2 - LHFCALC = .TRUE. - PRECFOCK = Normal - AEXX = 0.25 - HFSCREEN = 0.2 - ALGO = Normal - TIME = 0.4 - NKRED = 2 - NELMIN = 3 - EDIFF = 1E-5 - - POTCAR: PAW_PBE Cu 05Jan2001 - POTCAR: PAW_PBE In_d 06Sep2000 - POTCAR: PAW_PBE Se 06Sep2000 - POTCAR: PAW_PBE Cu 05Jan2001 - VRHFIN =Cu: d10 p1 - LEXCH = PE - EATOM = 1390.9800 eV, 102.2341 Ry - - TITEL = PAW_PBE Cu 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.000 partial core radius - POMASS = 63.546; ZVAL = 11.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) - ENMAX = 273.214; ENMIN = 204.910 eV - RCLOC = 1.712 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 516.456 - DEXC = -.008 - RMAX = 2.789 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.302 radius for radial grids - QCUT = -4.481; QGAM = 8.962 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.300 - 2 .000 23 2.300 - 0 .000 23 2.300 - 0 .000 23 2.300 - 1 -.200 23 2.300 - 1 .000 23 2.300 - 3 .000 7 .000 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE In_d 06Sep2000 - VRHFIN =In: s2p1 - LEXCH = PE - EATOM = 1576.8738 eV, 115.8970 Ry - - TITEL = PAW_PBE In_d 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.200 partial core radius - POMASS = 114.820; ZVAL = 13.000 mass and valenz - RCORE = 2.500 outmost cutoff radius - RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) - ENMAX = 239.218; ENMIN = 179.413 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 449.704 - DEXC = -.003 - RMAX = 2.981 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.630 radius for radial grids - QCUT = -4.193; QGAM = 8.386 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.500 - 2 -.100 23 2.500 - 0 .000 23 2.500 - 0 .000 23 2.500 - 1 .000 23 2.500 - 1 .000 23 2.500 - 3 -.100 7 2.500 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE Se 06Sep2000 - VRHFIN =Se: s2p4 - LEXCH = PE - EATOM = 256.9644 eV, 18.8864 Ry - - TITEL = PAW_PBE Se 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.900 partial core radius - POMASS = 78.960; ZVAL = 6.000 mass and valenz - RCORE = 2.100 outmost cutoff radius - RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) - ENMAX = 211.534; ENMIN = 158.651 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 446.842 - DEXC = -.031 - RMAX = 3.170 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.177 radius for radial grids - QCUT = -3.943; QGAM = 7.886 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 2.100 - 0 .000 23 2.100 - 1 .000 23 2.100 - 1 .000 23 2.100 - 2 .000 23 2.100 - 3 -.100 7 2.100 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 5 - number of lm-projection operators is LMMAX = 13 - - ----------------------------------------------------------------------------- -| | -| ----> ADVICE to this user running VASP <---- | -| | -| You have a (more or less) 'large supercell' and for larger cells it | -| might be more efficient to use real-space projection operators. | -| Therefore, try LREAL= Auto in the INCAR file. | -| Mind: If you want to do very accurate calculations, keep the | -| reciprocal projection scheme (i.e. LREAL=.FALSE.). | -| | - ----------------------------------------------------------------------------- - - PAW_PBE Cu 05Jan2001 : - energy of atom 1 EATOM=-1390.9800 - kinetic energy error for atom= 0.0021 (will be added to EATOM!!) - PAW_PBE In_d 06Sep2000 : - energy of atom 2 EATOM=-1576.8738 - kinetic energy error for atom= 0.0011 (will be added to EATOM!!) - PAW_PBE Se 06Sep2000 : - energy of atom 3 EATOM= -256.9644 - kinetic energy error for atom= 0.0006 (will be added to EATOM!!) - - - POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 - positions in direct lattice - No initial velocities read in - - - exchange-correlation table for PE - RHO(1)= 0.500 N(1) = 2000 - RHO(2)= 100.500 N(2) = 4000 - - - --------------------------------------------------------------------------------------------------------- - - - ion position nearest neighbor table - 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 - 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 - 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 - 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 - 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 - 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 - 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 - 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 - 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 - 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 - 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 - 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 - 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 - 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 - 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 - 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 - 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 - 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 - 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 - 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 - 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 - 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 - 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 - 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 - 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 - 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 - 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 - 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 - 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 - 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 - 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 - 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 - 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 - 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 - 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 - 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 - 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 - 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 - 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 - 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 - 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 - 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 - 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 - 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 - 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 - 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 - 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 - 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 - 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 - 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 - 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 - 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 - 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 - 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 - 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 - 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 - 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 - 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 - 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 - 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 - 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 - 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 - 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 - 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 - 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 - 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 - 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 - 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 - 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 - 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 - 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 - 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 - 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 - 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 - 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 - 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 - 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 - 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 - 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 - 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 - 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 - 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 - 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 - 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 - 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 - 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 - 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 - 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 - 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 - 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 - 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 - 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 - 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 - 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 - 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 - 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 - 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 - 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 - 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 - 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 - 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 - 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 - 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 - 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 - 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 - 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 - 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 - 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 - 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 - 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 - 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 - 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 - 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 - 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 - 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 - 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 - 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 - 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 - 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 - 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 - 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 - 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 - 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 - 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 - 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 - 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 - 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 - 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 - - LATTYP: Found a simple tetragonal cell. - ALAT = 11.5648002625 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) - A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) - A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) - - -Analysis of symmetry for initial positions (statically): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The static configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - -Analysis of symmetry for dynamics (positions and initial velocities): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The dynamic configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - - Subroutine INISYM returns: Found 8 space group operations - (whereof 4 operations are pure point group operations), - and found 16 'primitive' translations - - ----------------------------------------------------------------------------------------- - - Primitive cell - - volume of cell : 194.2507 - - direct lattice vectors reciprocal lattice vectors - 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 - -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 - 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 - - length of vectors - 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 - - position of ions in fractional coordinates (direct lattice) - 0.750000000 0.250000000 0.500000000 - 0.000000000 0.000000000 0.000000000 - 0.250000000 0.750000000 0.500000000 - 0.500000000 0.500000000 0.000000000 - 0.375000000 0.889999986 0.014999986 - 0.875000000 0.360000014 0.985000014 - 0.110000000 0.125000000 0.485000000 - 0.639999986 0.625000000 0.514999986 - - ion indices of the primitive-cell ions - primitive index ion index - 1 1 - 2 9 - 3 33 - 4 41 - 5 69 - 6 81 - 7 97 - 8 109 - ----------------------------------------------------------------------------------------- - - - - KPOINTS: KPOINTS - -Automatic generation of k-mesh. - Grid dimensions read from file: - generate k-points for: 4 4 2 - - Generating k-lattice: - - Cartesian coordinates Fractional coordinates (reciprocal lattice) - 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000 - 0.000000000 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 - 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 - - Length of vectors - 0.021617321 0.021617321 0.021516112 - - Shift w.r.t. Gamma in fractional coordinates (k-lattice) - 0.000000000 0.000000000 0.000000000 - - - Subroutine IBZKPT returns following result: - =========================================== - - Found 12 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.250000 0.000000 0.000000 4.000000 - 0.500000 0.000000 0.000000 2.000000 - 0.250000 0.250000 0.000000 4.000000 - 0.500000 0.250000 0.000000 4.000000 - 0.500000 0.500000 0.000000 1.000000 - 0.000000 0.000000 0.500000 1.000000 - 0.250000 0.000000 0.500000 4.000000 - 0.500000 0.000000 0.500000 2.000000 - 0.250000 0.250000 0.500000 4.000000 - 0.500000 0.250000 0.500000 4.000000 - 0.500000 0.500000 0.500000 1.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.021617 0.000000 0.000000 4.000000 - 0.043235 0.000000 0.000000 2.000000 - 0.021617 0.021617 0.000000 4.000000 - 0.043235 0.021617 0.000000 4.000000 - 0.043235 0.043235 0.000000 1.000000 - 0.000000 0.000000 0.021516 1.000000 - 0.021617 0.000000 0.021516 4.000000 - 0.043235 0.000000 0.021516 2.000000 - 0.021617 0.021617 0.021516 4.000000 - 0.043235 0.021617 0.021516 4.000000 - 0.043235 0.043235 0.021516 1.000000 - - - Subroutine IBZKPT_HF returns following result: - ============================================== - - Found 32 k-points in 1st BZ - the following 32 k-points will be used (e.g. in the exchange kernel) - Following reciprocal coordinates: # in IRBZ - 0.000000 0.000000 0.000000 0.03125000 1 t-inv F - 0.250000 0.000000 0.000000 0.03125000 2 t-inv F - 0.500000 0.000000 0.000000 0.03125000 3 t-inv F - 0.250000 0.250000 0.000000 0.03125000 4 t-inv F - 0.500000 0.250000 0.000000 0.03125000 5 t-inv F - 0.500000 0.500000 0.000000 0.03125000 6 t-inv F - 0.000000 0.000000 0.500000 0.03125000 7 t-inv F - 0.250000 0.000000 0.500000 0.03125000 8 t-inv F - 0.500000 0.000000 0.500000 0.03125000 9 t-inv F - 0.250000 0.250000 0.500000 0.03125000 10 t-inv F - 0.500000 0.250000 0.500000 0.03125000 11 t-inv F - 0.500000 0.500000 0.500000 0.03125000 12 t-inv F - 0.000000 -0.250000 -0.000000 0.03125000 2 t-inv F - -0.250000 -0.000000 0.000000 0.03125000 2 t-inv F - -0.000000 0.250000 -0.000000 0.03125000 2 t-inv F - 0.000000 -0.500000 -0.000000 0.03125000 3 t-inv F - 0.250000 -0.250000 -0.000000 0.03125000 4 t-inv F - -0.250000 -0.250000 0.000000 0.03125000 4 t-inv F - -0.250000 0.250000 -0.000000 0.03125000 4 t-inv F - 0.250000 -0.500000 -0.000000 0.03125000 5 t-inv F - -0.500000 -0.250000 0.000000 0.03125000 5 t-inv F - -0.250000 0.500000 -0.000000 0.03125000 5 t-inv F - 0.000000 -0.250000 -0.500000 0.03125000 8 t-inv F - -0.250000 -0.000000 0.500000 0.03125000 8 t-inv F - -0.000000 0.250000 -0.500000 0.03125000 8 t-inv F - 0.000000 -0.500000 -0.500000 0.03125000 9 t-inv F - 0.250000 -0.250000 -0.500000 0.03125000 10 t-inv F - -0.250000 -0.250000 0.500000 0.03125000 10 t-inv F - -0.250000 0.250000 -0.500000 0.03125000 10 t-inv F - 0.250000 -0.500000 -0.500000 0.03125000 11 t-inv F - -0.500000 -0.250000 0.500000 0.03125000 11 t-inv F - -0.250000 0.500000 -0.500000 0.03125000 11 t-inv F - - --------------------------------------------------------------------------------------------------------- - - - - - Dimension of arrays: - k-points NKPTS = 12 k-points in BZ NKDIM = 32 number of bands NBANDS= 691 - number of dos NEDOS = 301 number of ions NIONS = 128 - non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 - total plane-waves NPLWV = ****** - max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 - dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 - dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 - support grid NGXF= 192 NGYF= 192 NGZF= 384 - ions per type = 32 32 64 - NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. - NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. - - SYSTEM = CuInSe - POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 - - Startparameter for this run: - NWRITE = 2 write-flag & timer - PREC = accura normal or accurate (medium, high low for compatibility) - ISTART = 0 job : 0-new 1-cont 2-samecut - ICHARG = 2 charge: 1-file 2-atom 10-const - ISPIN = 1 spin polarized calculation? - LNONCOLLINEAR = F non collinear calculations - LSORBIT = F spin-orbit coupling - INIWAV = 1 electr: 0-lowe 1-rand 2-diag - LASPH = F aspherical Exc in radial PAW - Electronic Relaxation 1 - ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z - ENINI = 600.0 initial cutoff - ENAUG = 516.5 eV augmentation charge cutoff - NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps - EDIFF = 0.1E-04 stopping-criterion for ELM - LREAL = F real-space projection - NLSPLINE = F spline interpolate recip. space projectors - LCOMPAT= F compatible to vasp.4.4 - GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 - LMAXPAW = -100 max onsite density - LMAXMIX = 4 max onsite mixed and CHGCAR - VOSKOWN= 0 Vosko Wilk Nusair interpolation - ROPT = 0.00000 0.00000 0.00000 - Ionic relaxation - EDIFFG = 0.1E-03 stopping-criterion for IOM - NSW = 0 number of steps for IOM - NBLOCK = 1; KBLOCK = 1 inner block; outer block - IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 0 steps in history (QN), initial steepest desc. (CG) - ISIF = 0 stress and relaxation - IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb - ISYM = 3 0-nonsym 1-usesym 2-fastsym - LCORR = T Harris-Foulkes like correction to forces - - POTIM = 0.5000 time-step for ionic-motion - TEIN = 0.0 initial temperature - TEBEG = 0.0; TEEND = 0.0 temperature during run - SMASS = -3.00 Nose mass-parameter (am) - estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. - SCALEE = 1.0000 scale energy and forces - NPACO = 256; APACO = 10.0 distance and # of slots for P.C. - PSTRESS= 0.0 pullay stress - - Mass of Ions in am - POMASS = 63.55114.82 78.96 - Ionic Valenz - ZVAL = 11.00 13.00 6.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 -1.00 -1.00 - virtual crystal weights - VCA = 1.00 1.00 1.00 - NELECT = 1152.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down - - DOS related values: - EMIN = 10.00; EMAX =-10.00 energy-range for DOS - EFERMI = 0.00; METHOD = LEGACY - ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus - EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 - - Electronic relaxation 2 (details) - IALGO = 38 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= F optimize rotation matrix (better conditioning) - LROBUST= F robust break criterion during scf (extrapolated energy error) - ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) - TURBO = 0 0=normal 1=particle mesh - IRESTART = 0 0=no restart 2=restart with 2 vectors - NREBOOT = 0 no. of reboots - NMIN = 0 reboot dimension - EREF = 0.00 reference energy to select bands - IMIX = 1 mixing-type and parameters - AMIX = 0.40; BMIX = 1.00 - AMIX_MAG = 1.60; BMIX_MAG = 1.00 - AMIN = 0.10 - WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 - - Intra band minimization: - WEIMIN = 0.0000 energy-eigenvalue tresh-hold - EBREAK = 0.36E-08 absolut break condition - DEPER = 0.30 relativ break condition - - TIME = 0.40 timestep for ELM - - volume/ion in A,a.u. = 24.28 163.86 - Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 - Thomas-Fermi vector in A = 2.312347 - - Write flags - LWAVE = T write WAVECAR - LDOWNSAMPLE = F k-point downsampling of WAVECAR - LCHARG = T write CHGCAR - LVTOT = F write LOCPOT, total local potential - LVHAR = F write LOCPOT, Hartree potential only - WRT_POTENTIAL= false ! write potential to hdf5 file - LELF = F write electronic localiz. function (ELF) - LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes - - - Python interface - PLUGINS active = F recompile with -DPLUGINS to activate - - Dipole corrections - LMONO = F monopole corrections only (constant potential shift) - LDIPOL = F correct potential (dipole corrections) - IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions - EPSILON = 1.0000000 bulk dielectric constant - LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density - VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential - -Coulomb truncation method - LTRUNCATE = F Coulomb kernel truncation to be used - - - Exchange correlation treatment: - GGA = PE functional components - XC_C = 1 coefficients multiplying the functional components - LIBXC = F Libxc - VOSKOWN = 0 Vosko Wilk Nusair interpolation - EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP - LHFCALC = T Hartree Fock is set to - LSYMGRAD= F symmetrize gradient (conserves proper symmetry) - PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) - LRHFCALC= F long range Hartree Fock - LRSCOR = F long range correlation only (use DFT for short range part) - LTHOMAS = F Thomas Fermi screening in HF - LMODELHF= F short range full HF, long range fraction AEXX - FOCKCORR= 1 mode to apply convergence corrections - LFOCKACE= T use Adeptively-Compressed-Exchange operator - ENCUT4O = -1.0 cutoff for four orbital integrals eV - LMAXFOCK= 4 L truncation for augmentation on plane wave grid - LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid - NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration - LFOCKAEDFT= F apply the AE augmentation even for DFT - NKREDX = 2 reduce k-point grid by - NKREDY = 2 reduce k-point grid by - NKREDZ = 2 reduce k-point grid by - SHIFTRED= F shift reduced grid of Gamma - HFKIDENT= F idential grid for each k-point - ODDONLY = F use only odd q-grid points - EVENONLY= F use only even q-grid points - HFALPHA = -1.0000 decay constant for conv. correction - MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion - AEXX = 0.2500 exact exchange contribution - HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) - HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) - HFRCUT = 0.0000 spherical cutoff for potential kernel - ALDAX = 0.7500 LDA exchange part - AGGAX = 0.7500 GGA exchange part - AMGGAX = 0.7500 meta-GGA exchange part - ALDAC = 1.0000 LDA correlation - AGGAC = 1.0000 GGA correlation - AMGGAC = 1.0000 meta-GGA correlation - ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel - NBANDSGWLOW= 1 first orbital included in HF term - NBLOCK_FOCK= 64 blocking factor in FOCK_ACC - - Parameters of functionals: - PE: - No parameter - - Van der Waals corrections - IVDW = 0 specifies the selected vdW correction - - Linear response parameters - LEPSILON= F determine dielectric tensor - LRPA = F only Hartree local field effects (RPA) - LNABLA = F use nabla operator in PAW spheres - LVEL = F velocity operator in full k-point grid - CSHIFT =0.1000 complex shift for real part using Kramers Kronig - OMEGAMAX= -1.0 maximum frequency - DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate - RTIME = -0.100 relaxation time in fs - (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) - DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time - - Optional k-point grid parameters - LKPOINTS_OPT = F use optional k-point grid - KPOINTS_OPT_MODE= 1 mode for optional k-point grid - - Orbital magnetization related: - ORBITALMAG= F switch on orbital magnetization - LCHIMAG = F perturbation theory with respect to B field - DQ = 0.001000 dq finite difference perturbation B field - LLRAUG = F two centre corrections for induced B field - LBONE = F B-component reconstruction in AE one-centre - LVGVCALC = T calculate vGv susceptibility - LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 - - Random number generation: - RANDOM_GENERATOR = DEFAULT - PCG_SEED = not used - - --------------------------------------------------------------------------------------------------------- - - - Static calculation - charge density and potential will be updated during run - non-spin polarized calculation - Variant of blocked Davidson - Davidson routine will perform the subspace rotation - perform sub-space diagonalisation - after iterative eigenvector-optimisation - Kerker-like mixing scheme - using additional bands 115 - reciprocal scheme for non local part - use partial core corrections - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Gauss-broadening in eV SIGMA = 0.01 - - --------------------------------------------------------------------------------------------------------- - - - energy-cutoff : 600.00 - volume of cell : 3108.01 - direct lattice vectors reciprocal lattice vectors - 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 0.000000000 - 0.000000000 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 - 0.000000000 0.000000000 23.238399506 0.000000000 0.000000000 0.043032223 - - length of vectors - 11.564800263 11.564800263 23.238399506 0.086469284 0.086469284 0.043032223 - - - - k-points in units of 2pi/SCALE and weight: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.02161732 0.00000000 0.00000000 0.125 - 0.04323464 0.00000000 0.00000000 0.063 - 0.02161732 0.02161732 0.00000000 0.125 - 0.04323464 0.02161732 0.00000000 0.125 - 0.04323464 0.04323464 0.00000000 0.031 - 0.00000000 0.00000000 0.02151611 0.031 - 0.02161732 0.00000000 0.02151611 0.125 - 0.04323464 0.00000000 0.02151611 0.063 - 0.02161732 0.02161732 0.02151611 0.125 - 0.04323464 0.02161732 0.02151611 0.125 - 0.04323464 0.04323464 0.02151611 0.031 - - k-points in reciprocal lattice and weights: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.25000000 0.00000000 0.00000000 0.125 - 0.50000000 0.00000000 0.00000000 0.063 - 0.25000000 0.25000000 0.00000000 0.125 - 0.50000000 0.25000000 0.00000000 0.125 - 0.50000000 0.50000000 0.00000000 0.031 - 0.00000000 0.00000000 0.50000000 0.031 - 0.25000000 0.00000000 0.50000000 0.125 - 0.50000000 0.00000000 0.50000000 0.063 - 0.25000000 0.25000000 0.50000000 0.125 - 0.50000000 0.25000000 0.50000000 0.125 - 0.50000000 0.50000000 0.50000000 0.031 - - position of ions in fractional coordinates (direct lattice) - 0.00000000 0.25000000 0.12500000 - 0.00000000 0.25000000 0.62500000 - 0.00000000 0.75000000 0.12500000 - 0.00000000 0.75000000 0.62500000 - 0.50000000 0.25000000 0.12500000 - 0.50000000 0.25000000 0.62500000 - 0.50000000 0.75000000 0.12500000 - 0.50000000 0.75000000 0.62500000 - 0.00000000 0.00000000 0.00000000 - 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k-point 5 : 0.5000 0.2500 0.0000 plane waves: 103806 - k-point 6 : 0.5000 0.5000 0.0000 plane waves: 103776 - k-point 7 : 0.0000 0.0000 0.5000 plane waves: 103620 - k-point 8 : 0.2500 0.0000 0.5000 plane waves: 103670 - k-point 9 : 0.5000 0.0000 0.5000 plane waves: 103728 - k-point 10 : 0.2500 0.2500 0.5000 plane waves: 103756 - k-point 11 : 0.5000 0.2500 0.5000 plane waves: 103732 - k-point 12 : 0.5000 0.5000 0.5000 plane waves: 103688 - - maximum and minimum number of plane-waves per node : 103806 103620 - - maximum number of plane-waves: 103806 - maximum index in each direction: - IXMAX= 23 IYMAX= 23 IZMAX= 46 - IXMIN= -23 IYMIN= -23 IZMIN= -46 - - - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) - - - FFT grid for exact exchange (Hartree Fock) - NGX = 70; NGY = 70; NGZ =140 - - - Radii for the augmentation spheres in the non-local exchange - for species 1 augmentation radius 1.218 (default was 1.005) - energy cutoff for augmentation 2400.0 - for species 2 augmentation radius 1.347 (default was 1.077) - energy cutoff for augmentation 2400.0 - for species 3 augmentation radius 1.152 (default was 1.081) - energy cutoff for augmentation 2400.0 - Maximum index for augmentation-charges in exchange 2277 - SETUP_FOCK is finished - - total amount of memory used by VASP MPI-rank0 16335244. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 52584. kBytes - wavefun : 14035370. kBytes - - INWAV: cpu time 0.0001: real time 0.0001 - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 1152.0000000 magnetization - keeping initial charge density in first step - - --------------------------------------------------------------------------------------------------------- - - - Maximum index for augmentation-charges 24086 (set IRDMAX) - - --------------------------------------------------------------------------------------------------------- - - - First call to EWALD: gamma= 0.121 - Maximum number of real-space cells 3x 3x 2 - Maximum number of reciprocal cells 2x 2x 4 - - FEWALD: cpu time 0.3613: real time 0.3620 - - ---------------------------------------- Ionic step 1 ------------------------------------------- - - - - ---------------------------------------- Iteration 1( 1) --------------------------------------- - - - POTLOK: cpu time 0.0501: real time 0.0503 - SETDIJ: cpu time 0.2194: real time 0.2199 - EDDAV: cpu time 38.2191: real time 38.4823 - DOS: cpu time 0.0012: real time 0.0012 - -------------------------------------------- - LOOP: cpu time 38.4902: real time 38.7540 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.6702369E+05 (-0.5169623E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00098635 - eigenvalues EBANDS = 8764.52664351 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -67023.68655189 eV - - energy without entropy = -67023.68556554 energy(sigma->0) = -67023.68605872 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 2) --------------------------------------- - - - EDDAV: cpu time 26.0261: real time 26.0993 - DOS: cpu time 0.0012: real time 0.0012 - -------------------------------------------- - LOOP: cpu time 26.0274: real time 26.1005 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.1195392E+05 (-0.1169628E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00103885 - eigenvalues EBANDS = -3189.39615906 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -78977.60940695 eV - - energy without entropy = -78977.60836811 energy(sigma->0) = -78977.60888753 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 3) --------------------------------------- - - - EDDAV: cpu time 26.9626: real time 27.0358 - DOS: cpu time 0.0007: real time 0.0007 - -------------------------------------------- - LOOP: cpu time 26.9633: real time 27.0365 - - eigenvalue-minimisations : 17350 - total energy-change (2. order) :-0.2830232E+04 (-0.2650468E+04) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6019.62906060 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -81807.84126965 eV - - energy without entropy = -81807.84126965 energy(sigma->0) = -81807.84126965 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 4) --------------------------------------- - - - EDDAV: cpu time 29.8184: real time 29.8970 - DOS: cpu time 0.0008: real time 0.0008 - -------------------------------------------- - LOOP: cpu time 29.8191: real time 29.8977 - - eigenvalue-minimisations : 19656 - total energy-change (2. order) :-0.3644269E+03 (-0.3566506E+03) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6384.05598941 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -82172.26819846 eV - - energy without entropy = -82172.26819846 energy(sigma->0) = -82172.26819846 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 5) --------------------------------------- - - - POTLOK: cpu time 12.2230: real time 12.2491 - SETDIJ: cpu time 0.3545: real time 0.3555 - EDDAV: cpu time 1054.1391: real time 1057.9964 - DOS: cpu time 0.0008: real time 0.0008 - CHARGE: cpu time 2.0501: real time 2.0570 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1068.8102: real time 1072.7015 - - eigenvalue-minimisations : 20096 - total energy-change (2. order) : 0.8149877E+05 (-0.6578058E+02) - number of electron 1151.9999780 magnetization - augmentation part 394.1642124 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 2663.24070540 - -V(xc)+E(xc) XCENC = 2001.70111127 - PAW double counting = 80981.54612387 -84139.69796555 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.38101504 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -673.50052766 eV - - energy without entropy = -673.50052766 energy(sigma->0) = -673.50052766 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 6) --------------------------------------- - - - POTLOK: cpu time 12.1897: real time 12.2160 - SETDIJ: cpu time 0.3535: real time 0.3543 - EDDAV: cpu time 1054.6236: real time 1061.3014 - DOS: cpu time 0.0011: real time 0.0039 - CHARGE: cpu time 2.0243: real time 2.0441 - MIXING: cpu time 0.0414: real time 0.0420 - -------------------------------------------- - LOOP: cpu time 1069.2336: real time 1075.9617 - - eigenvalue-minimisations : 23560 - total energy-change (2. order) : 0.4973375E+01 (-0.5542553E+01) - number of electron 1151.9999650 magnetization - augmentation part 390.5699888 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36161.92304027 - -exchange EXHF = 2598.11532842 - -V(xc)+E(xc) XCENC = 2009.41516121 - PAW double counting = 82275.28772816 -85463.73576508 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5494.73116246 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -668.52715312 eV - - energy without entropy = -668.52715312 energy(sigma->0) = -668.52715312 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 7) --------------------------------------- - - - POTLOK: cpu time 12.0509: real time 12.1554 - SETDIJ: cpu time 0.4580: real time 0.4715 - EDDAV: cpu time 1056.0006: real time 1060.0512 - DOS: cpu time 0.0011: real time 0.0039 - CHARGE: cpu time 2.0244: real time 2.0444 - MIXING: cpu time 0.0425: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 1070.5774: real time 1074.7694 - - eigenvalue-minimisations : 24048 - total energy-change (2. order) : 0.2773724E+01 (-0.2197912E+01) - number of electron 1151.9999570 magnetization - augmentation part 394.3677338 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35984.64355223 - -exchange EXHF = 2574.27733849 - -V(xc)+E(xc) XCENC = 2007.61880356 - PAW double counting = 82773.33281837 -85921.03018035 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5684.35325393 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -665.75342920 eV - - energy without entropy = -665.75342920 energy(sigma->0) = -665.75342920 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 8) --------------------------------------- - - - POTLOK: cpu time 12.1208: real time 12.1691 - SETDIJ: cpu time 0.4634: real time 0.4765 - EDDAV: cpu time 1050.1498: real time 1053.9080 - DOS: cpu time 0.0011: real time 0.0043 - CHARGE: cpu time 2.0282: real time 2.0495 - MIXING: cpu time 0.0430: real time 0.0436 - -------------------------------------------- - LOOP: cpu time 1064.8063: real time 1068.6509 - - eigenvalue-minimisations : 19560 - total energy-change (2. order) :-0.4439043E+00 (-0.7593610E+00) - number of electron 1151.9999522 magnetization - augmentation part 394.5174407 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.64548116 - -exchange EXHF = 2578.95995096 - -V(xc)+E(xc) XCENC = 2010.10038854 - PAW double counting = 83307.93536118 -86497.30690224 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5637.28524769 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.19733350 eV - - energy without entropy = -666.19733350 energy(sigma->0) = -666.19733350 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 9) --------------------------------------- - - - POTLOK: cpu time 11.8001: real time 12.1460 - SETDIJ: cpu time 0.5325: real time 0.5472 - EDDAV: cpu time 1051.7305: real time 1055.9303 - DOS: cpu time 0.0010: real time 0.0039 - CHARGE: cpu time 2.0294: real time 2.0480 - MIXING: cpu time 0.0430: real time 0.0436 - -------------------------------------------- - LOOP: cpu time 1066.1366: real time 1070.7190 - - eigenvalue-minimisations : 20728 - total energy-change (2. order) : 0.4576559E-01 (-0.5141763E-01) - number of electron 1151.9999494 magnetization - augmentation part 393.9801244 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.48483157 - -exchange EXHF = 2574.92385067 - -V(xc)+E(xc) XCENC = 2011.02229549 - PAW double counting = 83656.37477063 -86870.12813242 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5609.90411762 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.15156791 eV - - energy without entropy = -666.15156791 energy(sigma->0) = -666.15156791 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 10) --------------------------------------- - - - POTLOK: cpu time 12.1633: real time 12.2467 - SETDIJ: cpu time 0.3532: real time 0.3580 - EDDAV: cpu time 1052.4694: real time 1057.2816 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0273: real time 2.0319 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1067.0569: real time 1071.9620 - - eigenvalue-minimisations : 22296 - total energy-change (2. order) : 0.5533180E-01 (-0.1754839E-01) - number of electron 1151.9999477 magnetization - augmentation part 394.0289924 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35977.96914534 - -exchange EXHF = 2572.77015417 - -V(xc)+E(xc) XCENC = 2010.92387935 - PAW double counting = 83835.52737322 -87057.22367694 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.16941746 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09623611 eV - - energy without entropy = -666.09623611 energy(sigma->0) = -666.09623611 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 11) --------------------------------------- - - - POTLOK: cpu time 12.1354: real time 12.1990 - SETDIJ: cpu time 0.4559: real time 0.4570 - EDDAV: cpu time 1052.6722: real time 1057.9892 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0397: real time 2.0455 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1067.3469: real time 1072.7345 - - eigenvalue-minimisations : 21368 - total energy-change (2. order) : 0.9010709E-02 (-0.4806393E-02) - number of electron 1151.9999467 magnetization - augmentation part 393.9509632 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35972.61719072 - -exchange EXHF = 2573.56619928 - -V(xc)+E(xc) XCENC = 2011.09983029 - PAW double counting = 83947.72621592 -87177.83683735 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5617.07003972 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08722540 eV - - energy without entropy = -666.08722540 energy(sigma->0) = -666.08722540 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 12) --------------------------------------- - - - POTLOK: cpu time 12.1436: real time 12.1736 - SETDIJ: cpu time 0.3522: real time 0.3532 - EDDAV: cpu time 1052.5354: real time 1056.2966 - DOS: cpu time 0.0009: real time 0.0024 - CHARGE: cpu time 2.0370: real time 2.0614 - MIXING: cpu time 0.0430: real time 0.0435 - -------------------------------------------- - LOOP: cpu time 1067.1121: real time 1070.9306 - - eigenvalue-minimisations : 20384 - total energy-change (2. order) :-0.8901096E-03 (-0.1003013E-02) - number of electron 1151.9999460 magnetization - augmentation part 393.9330520 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35969.08836564 - -exchange EXHF = 2573.75773198 - -V(xc)+E(xc) XCENC = 2011.21100232 - PAW double counting = 84012.92288007 -87247.18014372 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.75581741 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08811551 eV - - energy without entropy = -666.08811551 energy(sigma->0) = -666.08811551 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 13) --------------------------------------- - - - POTLOK: cpu time 12.1891: real time 12.2172 - SETDIJ: cpu time 0.3542: real time 0.3553 - EDDAV: cpu time 1052.6113: real time 1056.8495 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0311: real time 2.0366 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1067.2295: real time 1071.5025 - - eigenvalue-minimisations : 20656 - total energy-change (2. order) :-0.1309231E-02 (-0.2143339E-03) - number of electron 1151.9999457 magnetization - augmentation part 393.9339780 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.47944351 - -exchange EXHF = 2573.87625434 - -V(xc)+E(xc) XCENC = 2011.30057292 - PAW double counting = 84052.01789009 -87288.71412273 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.13517274 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08942474 eV - - energy without entropy = -666.08942474 energy(sigma->0) = -666.08942474 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 14) --------------------------------------- - - - POTLOK: cpu time 12.2621: real time 12.2933 - SETDIJ: cpu time 0.3537: real time 0.3546 - EDDAV: cpu time 1052.0050: real time 1055.1061 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0325: real time 2.0379 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1066.6969: real time 1069.8357 - - eigenvalue-minimisations : 20120 - total energy-change (2. order) :-0.1031326E-02 (-0.1091693E-03) - number of electron 1151.9999455 magnetization - augmentation part 393.9290508 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.08266270 - -exchange EXHF = 2573.92291302 - -V(xc)+E(xc) XCENC = 2011.37231596 - PAW double counting = 84076.33077611 -87314.62201127 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5615.05638409 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09045607 eV - - energy without entropy = -666.09045607 energy(sigma->0) = -666.09045607 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 15) --------------------------------------- - - - POTLOK: cpu time 12.2118: real time 12.2421 - SETDIJ: cpu time 0.3566: real time 0.3576 - EDDAV: cpu time 1051.6685: real time 1054.4010 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0501: real time 2.0551 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1066.3307: real time 1069.0995 - - eigenvalue-minimisations : 18512 - total energy-change (2. order) :-0.7197376E-03 (-0.5733235E-04) - number of electron 1151.9999453 magnetization - augmentation part 393.9283732 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.90444959 - -exchange EXHF = 2573.90756411 - -V(xc)+E(xc) XCENC = 2011.41494420 - PAW double counting = 84091.10034494 -87330.30062985 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5614.35354651 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09117581 eV - - energy without entropy = -666.09117581 energy(sigma->0) = -666.09117581 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 16) --------------------------------------- - - - POTLOK: cpu time 12.2199: real time 12.2444 - SETDIJ: cpu time 0.3538: real time 0.3546 - EDDAV: cpu time 1049.7497: real time 1052.2316 - DOS: cpu time 0.0010: real time 0.0038 - CHARGE: cpu time 2.0258: real time 2.0455 - MIXING: cpu time 0.0419: real time 0.0425 - -------------------------------------------- - LOOP: cpu time 1064.3923: real time 1066.9224 - - eigenvalue-minimisations : 16336 - total energy-change (2. order) :-0.4333972E-03 (-0.3106360E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9264598 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.92648589 - -exchange EXHF = 2573.90208842 - -V(xc)+E(xc) XCENC = 2011.44319440 - PAW double counting = 84100.15403610 -87339.93503845 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.77400068 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09160921 eV - - energy without entropy = -666.09160921 energy(sigma->0) = -666.09160921 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 17) --------------------------------------- - - - POTLOK: cpu time 12.2154: real time 12.2602 - SETDIJ: cpu time 0.3554: real time 0.3598 - EDDAV: cpu time 1046.8220: real time 1051.5453 - DOS: cpu time 0.0010: real time 0.0013 - CHARGE: cpu time 2.0273: real time 2.0325 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1061.4640: real time 1066.2422 - - eigenvalue-minimisations : 16504 - total energy-change (2. order) :-0.2401860E-03 (-0.1558016E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9259341 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.96196116 - -exchange EXHF = 2573.89290832 - -V(xc)+E(xc) XCENC = 2011.45978153 - PAW double counting = 84105.64965953 -87345.77423658 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.40259793 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09184939 eV - - energy without entropy = -666.09184939 energy(sigma->0) = -666.09184939 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 18) --------------------------------------- - - - POTLOK: cpu time 12.1633: real time 12.1929 - SETDIJ: cpu time 0.3550: real time 0.3561 - EDDAV: cpu time 1045.4839: real time 1049.6516 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 2.0284: real time 2.0330 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1060.0743: real time 1064.2775 - - eigenvalue-minimisations : 15512 - total energy-change (2. order) :-0.1276518E-03 (-0.7827400E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9252625 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.02836802 - -exchange EXHF = 2573.89019544 - -V(xc)+E(xc) XCENC = 2011.47054742 - PAW double counting = 84109.01016966 -87349.34338146 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.13573697 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09197704 eV - - energy without entropy = -666.09197704 energy(sigma->0) = -666.09197704 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 19) --------------------------------------- - - - POTLOK: cpu time 12.0955: real time 12.1702 - SETDIJ: cpu time 0.3551: real time 0.3561 - EDDAV: cpu time 1046.4673: real time 1051.2987 - DOS: cpu time 0.0009: real time 0.0028 - CHARGE: cpu time 2.0280: real time 2.0466 - MIXING: cpu time 0.0414: real time 0.0416 - -------------------------------------------- - LOOP: cpu time 1060.9883: real time 1065.9160 - - eigenvalue-minimisations : 15272 - total energy-change (2. order) :-0.6740852E-04 (-0.4087972E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9250383 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.09029770 - -exchange EXHF = 2573.88848371 - -V(xc)+E(xc) XCENC = 2011.47743175 - PAW double counting = 84111.03899412 -87351.49594384 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.95530939 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09204445 eV - - energy without entropy = -666.09204445 energy(sigma->0) = -666.09204445 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 20) --------------------------------------- - - - POTLOK: cpu time 12.1884: real time 12.2219 - SETDIJ: cpu time 0.3551: real time 0.3595 - EDDAV: cpu time 1039.6054: real time 1044.4018 - DOS: cpu time 0.0009: real time 0.0022 - CHARGE: cpu time 2.0291: real time 2.0370 - MIXING: cpu time 0.0414: real time 0.0419 - -------------------------------------------- - LOOP: cpu time 1054.2204: real time 1059.0643 - - eigenvalue-minimisations : 11360 - total energy-change (2. order) :-0.3472334E-04 (-0.1970989E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9246187 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.15199199 - -exchange EXHF = 2573.88834318 - -V(xc)+E(xc) XCENC = 2011.48216169 - PAW double counting = 84112.26609602 -87352.79705691 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.82422807 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09207917 eV - - energy without entropy = -666.09207917 energy(sigma->0) = -666.09207917 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 21) --------------------------------------- - - - POTLOK: cpu time 12.1738: real time 12.2100 - SETDIJ: cpu time 0.3839: real time 0.3883 - EDDAV: cpu time 1038.9664: real time 1044.1369 - DOS: cpu time 0.0012: real time 0.0012 - CHARGE: cpu time 2.0201: real time 2.0276 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 1053.5883: real time 1058.8071 - - eigenvalue-minimisations : 10560 - total energy-change (2. order) :-0.1796227E-04 (-0.1281857E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.20231828 - -exchange EXHF = 2573.88831701 - -V(xc)+E(xc) XCENC = 2011.48535650 - PAW double counting = 84112.98723895 -87353.56137476 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.73391345 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09209714 eV - - energy without entropy = -666.09209714 energy(sigma->0) = -666.09209714 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 22) --------------------------------------- - - - POTLOK: cpu time 12.0580: real time 12.1354 - SETDIJ: cpu time 0.4047: real time 0.4057 - EDDAV: cpu time 1038.7780: real time 1042.0190 - DOS: cpu time 0.0011: real time 0.0037 - -------------------------------------------- - LOOP: cpu time 1051.2422: real time 1054.5842 - - eigenvalue-minimisations : 10160 - total energy-change (2. order) :-0.9472729E-05 (-0.9127502E-06) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.24683244 - -exchange EXHF = 2573.88860324 - -V(xc)+E(xc) XCENC = 2011.48766800 - PAW double counting = 84113.41750638 -87354.01800027 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.66564842 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy = -666.09210661 energy(sigma->0) = -666.09210661 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - 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----------------------------------------------------------------------------------- - total drift: 0.000075 0.000095 0.000009 - - --------------------------------------------------------------------------------------------------------- - - - - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy= -666.09210661 energy(sigma->0) = -666.09210661 - - - --------------------------------------------------------------------------------------------------------- - - - POTLOK: cpu time 12.6360: real time 12.6660 - - --------------------------------------------------------------------------------------------------------- - - - writing wavefunctions - LOOP+: cpu time 20528.4730: real time 20610.3857 - 4ORBIT: cpu time 0.0000: real time 0.0000 - - total amount of memory used by VASP MPI-rank0 17972214. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 67968. kBytes - wavefun : 14035370. kBytes - fock_wrk : 1621586. kBytes - - - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 20589.178 - User time (sec): 20555.614 - System time (sec): 33.565 - Elapsed time (sec): 20672.133 - - Maximum memory used (kb): 32458832. - Average memory used (kb): N/A - - Minor page faults: 432268 - Major page faults: 35853 - Voluntary context switches: 407317 diff --git a/VASP/bench1/NREL-results/OUTCAR-G4 b/VASP/bench1/NREL-results/OUTCAR-G4 deleted file mode 100644 index da0516e..0000000 --- a/VASP/bench1/NREL-results/OUTCAR-G4 +++ /dev/null @@ -1,10838 +0,0 @@ - vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex - executed on LinuxNV date 2025.10.26 21:31:44 - running 4 mpi-ranks, with 1 threads/rank, on 1 nodes - distrk: each k-point on 1 cores, 4 groups - distr: one band on NCORE= 1 cores, 1 groups - Offloading initialized ... 4 GPUs detected - - --------------------------------------------------------------------------------------------------------- - - - INCAR: - SYSTEM = CuInSe - ISTART = 1 - ENCUT = 600 - ISMEAR = 0 - SIGMA = 0.01 - LMAXMIX = 4 - PREC = accurate - KPAR = 4 - LHFCALC = .TRUE. - PRECFOCK = Normal - AEXX = 0.25 - HFSCREEN = 0.2 - ALGO = Normal - TIME = 0.4 - NKRED = 2 - NELMIN = 3 - EDIFF = 1E-5 - - POTCAR: PAW_PBE Cu 05Jan2001 - POTCAR: PAW_PBE In_d 06Sep2000 - POTCAR: PAW_PBE Se 06Sep2000 - POTCAR: PAW_PBE Cu 05Jan2001 - VRHFIN =Cu: d10 p1 - LEXCH = PE - EATOM = 1390.9800 eV, 102.2341 Ry - - TITEL = PAW_PBE Cu 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.000 partial core radius - POMASS = 63.546; ZVAL = 11.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) - ENMAX = 273.214; ENMIN = 204.910 eV - RCLOC = 1.712 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 516.456 - DEXC = -.008 - RMAX = 2.789 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.302 radius for radial grids - QCUT = -4.481; QGAM = 8.962 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.300 - 2 .000 23 2.300 - 0 .000 23 2.300 - 0 .000 23 2.300 - 1 -.200 23 2.300 - 1 .000 23 2.300 - 3 .000 7 .000 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE In_d 06Sep2000 - VRHFIN =In: s2p1 - LEXCH = PE - EATOM = 1576.8738 eV, 115.8970 Ry - - TITEL = PAW_PBE In_d 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.200 partial core radius - POMASS = 114.820; ZVAL = 13.000 mass and valenz - RCORE = 2.500 outmost cutoff radius - RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) - ENMAX = 239.218; ENMIN = 179.413 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 449.704 - DEXC = -.003 - RMAX = 2.981 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.630 radius for radial grids - QCUT = -4.193; QGAM = 8.386 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.500 - 2 -.100 23 2.500 - 0 .000 23 2.500 - 0 .000 23 2.500 - 1 .000 23 2.500 - 1 .000 23 2.500 - 3 -.100 7 2.500 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 6 - number of lm-projection operators is LMMAX = 18 - - POTCAR: PAW_PBE Se 06Sep2000 - VRHFIN =Se: s2p4 - LEXCH = PE - EATOM = 256.9644 eV, 18.8864 Ry - - TITEL = PAW_PBE Se 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.900 partial core radius - POMASS = 78.960; ZVAL = 6.000 mass and valenz - RCORE = 2.100 outmost cutoff radius - RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) - ENMAX = 211.534; ENMIN = 158.651 eV - ICORE = 3 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 446.842 - DEXC = -.031 - RMAX = 3.170 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.177 radius for radial grids - QCUT = -3.943; QGAM = 7.886 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 2.100 - 0 .000 23 2.100 - 1 .000 23 2.100 - 1 .000 23 2.100 - 2 .000 23 2.100 - 3 -.100 7 2.100 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 5 - number of lm-projection operators is LMMAX = 13 - - ----------------------------------------------------------------------------- -| | -| ----> ADVICE to this user running VASP <---- | -| | -| You have a (more or less) 'large supercell' and for larger cells it | -| might be more efficient to use real-space projection operators. | -| Therefore, try LREAL= Auto in the INCAR file. | -| Mind: If you want to do very accurate calculations, keep the | -| reciprocal projection scheme (i.e. LREAL=.FALSE.). | -| | - ----------------------------------------------------------------------------- - - PAW_PBE Cu 05Jan2001 : - energy of atom 1 EATOM=-1390.9800 - kinetic energy error for atom= 0.0021 (will be added to EATOM!!) - PAW_PBE In_d 06Sep2000 : - energy of atom 2 EATOM=-1576.8738 - kinetic energy error for atom= 0.0011 (will be added to EATOM!!) - PAW_PBE Se 06Sep2000 : - energy of atom 3 EATOM= -256.9644 - kinetic energy error for atom= 0.0006 (will be added to EATOM!!) - - - POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 - positions in direct lattice - No initial velocities read in - - - exchange-correlation table for PE - RHO(1)= 0.500 N(1) = 2000 - RHO(2)= 100.500 N(2) = 4000 - - - --------------------------------------------------------------------------------------------------------- - - - ion position nearest neighbor table - 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 - 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 - 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 - 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 - 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 - 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 - 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 - 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 - 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 - 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 - 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 - 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 - 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 - 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 - 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 - 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 - 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 - 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 - 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 - 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 - 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 - 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 - 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 - 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 - 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 - 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 - 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 - 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 - 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 - 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 - 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 - 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 - 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 - 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 - 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 - 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 - 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 - 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 - 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 - 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 - 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 - 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 - 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 - 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 - 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 - 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 - 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 - 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 - 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 - 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 - 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 - 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 - 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 - 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 - 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 - 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 - 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 - 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 - 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 - 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 - 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 - 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 - 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 - 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 - 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 - 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 - 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 - 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 - 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 - 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 - 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 - 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 - 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 - 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 - 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 - 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 - 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 - 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 - 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 - 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 - 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 - 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 - 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 - 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 - 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 - 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 - 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 - 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 - 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 - 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 - 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 - 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 - 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 - 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 - 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 - 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 - 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 - 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 - 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 - 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 - 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 - 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 - 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 - 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 - 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 - 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 - 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 - 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 - 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 - 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 - 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 - 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 - 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 - 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 - 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 - 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 - 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 - 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 - 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 - 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 - 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 - 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 - 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 - 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 - 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 - 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 - 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 - 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 - - LATTYP: Found a simple tetragonal cell. - ALAT = 11.5648002625 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) - A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) - A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) - - -Analysis of symmetry for initial positions (statically): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The static configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - -Analysis of symmetry for dynamics (positions and initial velocities): -===================================================================== - Subroutine PRICEL returns following result: - - LATTYP: Found a body centered tetragonal cell. - ALAT = 5.7824001313 - C/A-ratio = 2.0094077700 - - Lattice vectors: - - A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) - A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) - A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) - - 16 primitive cells build up your supercell. - - - Routine SETGRP: Setting up the symmetry group for a - simple tetragonal supercell. - - - Subroutine GETGRP returns: Found 8 space group operations - (whereof 4 operations were pure point group operations) - out of a pool of 16 trial point group operations. - - -The dynamic configuration has the point symmetry S_4 . - The point group associated with its full space group is D_2d. - - - Subroutine INISYM returns: Found 8 space group operations - (whereof 4 operations are pure point group operations), - and found 16 'primitive' translations - - ----------------------------------------------------------------------------------------- - - Primitive cell - - volume of cell : 194.2507 - - direct lattice vectors reciprocal lattice vectors - 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 - -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 - 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 - - length of vectors - 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 - - position of ions in fractional coordinates (direct lattice) - 0.750000000 0.250000000 0.500000000 - 0.000000000 0.000000000 0.000000000 - 0.250000000 0.750000000 0.500000000 - 0.500000000 0.500000000 0.000000000 - 0.375000000 0.889999986 0.014999986 - 0.875000000 0.360000014 0.985000014 - 0.110000000 0.125000000 0.485000000 - 0.639999986 0.625000000 0.514999986 - - ion indices of the primitive-cell ions - primitive index ion index - 1 1 - 2 9 - 3 33 - 4 41 - 5 69 - 6 81 - 7 97 - 8 109 - ----------------------------------------------------------------------------------------- - - - - KPOINTS: KPOINTS - -Automatic generation of k-mesh. - Grid dimensions read from file: - generate k-points for: 4 4 2 - - Generating k-lattice: - - Cartesian coordinates Fractional coordinates (reciprocal lattice) - 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000 - 0.000000000 0.021617321 0.000000000 0.000000000 0.250000000 0.000000000 - 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 - - Length of vectors - 0.021617321 0.021617321 0.021516112 - - Shift w.r.t. Gamma in fractional coordinates (k-lattice) - 0.000000000 0.000000000 0.000000000 - - - Subroutine IBZKPT returns following result: - =========================================== - - Found 12 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.250000 0.000000 0.000000 4.000000 - 0.500000 0.000000 0.000000 2.000000 - 0.250000 0.250000 0.000000 4.000000 - 0.500000 0.250000 0.000000 4.000000 - 0.500000 0.500000 0.000000 1.000000 - 0.000000 0.000000 0.500000 1.000000 - 0.250000 0.000000 0.500000 4.000000 - 0.500000 0.000000 0.500000 2.000000 - 0.250000 0.250000 0.500000 4.000000 - 0.500000 0.250000 0.500000 4.000000 - 0.500000 0.500000 0.500000 1.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.021617 0.000000 0.000000 4.000000 - 0.043235 0.000000 0.000000 2.000000 - 0.021617 0.021617 0.000000 4.000000 - 0.043235 0.021617 0.000000 4.000000 - 0.043235 0.043235 0.000000 1.000000 - 0.000000 0.000000 0.021516 1.000000 - 0.021617 0.000000 0.021516 4.000000 - 0.043235 0.000000 0.021516 2.000000 - 0.021617 0.021617 0.021516 4.000000 - 0.043235 0.021617 0.021516 4.000000 - 0.043235 0.043235 0.021516 1.000000 - - - Subroutine IBZKPT_HF returns following result: - ============================================== - - Found 32 k-points in 1st BZ - the following 32 k-points will be used (e.g. in the exchange kernel) - Following reciprocal coordinates: # in IRBZ - 0.000000 0.000000 0.000000 0.03125000 1 t-inv F - 0.250000 0.000000 0.000000 0.03125000 2 t-inv F - 0.500000 0.000000 0.000000 0.03125000 3 t-inv F - 0.250000 0.250000 0.000000 0.03125000 4 t-inv F - 0.500000 0.250000 0.000000 0.03125000 5 t-inv F - 0.500000 0.500000 0.000000 0.03125000 6 t-inv F - 0.000000 0.000000 0.500000 0.03125000 7 t-inv F - 0.250000 0.000000 0.500000 0.03125000 8 t-inv F - 0.500000 0.000000 0.500000 0.03125000 9 t-inv F - 0.250000 0.250000 0.500000 0.03125000 10 t-inv F - 0.500000 0.250000 0.500000 0.03125000 11 t-inv F - 0.500000 0.500000 0.500000 0.03125000 12 t-inv F - 0.000000 -0.250000 -0.000000 0.03125000 2 t-inv F - -0.250000 -0.000000 0.000000 0.03125000 2 t-inv F - -0.000000 0.250000 -0.000000 0.03125000 2 t-inv F - 0.000000 -0.500000 -0.000000 0.03125000 3 t-inv F - 0.250000 -0.250000 -0.000000 0.03125000 4 t-inv F - -0.250000 -0.250000 0.000000 0.03125000 4 t-inv F - -0.250000 0.250000 -0.000000 0.03125000 4 t-inv F - 0.250000 -0.500000 -0.000000 0.03125000 5 t-inv F - -0.500000 -0.250000 0.000000 0.03125000 5 t-inv F - -0.250000 0.500000 -0.000000 0.03125000 5 t-inv F - 0.000000 -0.250000 -0.500000 0.03125000 8 t-inv F - -0.250000 -0.000000 0.500000 0.03125000 8 t-inv F - -0.000000 0.250000 -0.500000 0.03125000 8 t-inv F - 0.000000 -0.500000 -0.500000 0.03125000 9 t-inv F - 0.250000 -0.250000 -0.500000 0.03125000 10 t-inv F - -0.250000 -0.250000 0.500000 0.03125000 10 t-inv F - -0.250000 0.250000 -0.500000 0.03125000 10 t-inv F - 0.250000 -0.500000 -0.500000 0.03125000 11 t-inv F - -0.500000 -0.250000 0.500000 0.03125000 11 t-inv F - -0.250000 0.500000 -0.500000 0.03125000 11 t-inv F - - --------------------------------------------------------------------------------------------------------- - - - - - Dimension of arrays: - k-points NKPTS = 12 k-points in BZ NKDIM = 32 number of bands NBANDS= 691 - number of dos NEDOS = 301 number of ions NIONS = 128 - non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 - total plane-waves NPLWV = ****** - max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 - dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 - dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 - support grid NGXF= 192 NGYF= 192 NGZF= 384 - ions per type = 32 32 64 - NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. - NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. - - SYSTEM = CuInSe - POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 - - Startparameter for this run: - NWRITE = 2 write-flag & timer - PREC = accura normal or accurate (medium, high low for compatibility) - ISTART = 0 job : 0-new 1-cont 2-samecut - ICHARG = 2 charge: 1-file 2-atom 10-const - ISPIN = 1 spin polarized calculation? - LNONCOLLINEAR = F non collinear calculations - LSORBIT = F spin-orbit coupling - INIWAV = 1 electr: 0-lowe 1-rand 2-diag - LASPH = F aspherical Exc in radial PAW - Electronic Relaxation 1 - ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z - ENINI = 600.0 initial cutoff - ENAUG = 516.5 eV augmentation charge cutoff - NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps - EDIFF = 0.1E-04 stopping-criterion for ELM - LREAL = F real-space projection - NLSPLINE = F spline interpolate recip. space projectors - LCOMPAT= F compatible to vasp.4.4 - GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 - LMAXPAW = -100 max onsite density - LMAXMIX = 4 max onsite mixed and CHGCAR - VOSKOWN= 0 Vosko Wilk Nusair interpolation - ROPT = 0.00000 0.00000 0.00000 - Ionic relaxation - EDIFFG = 0.1E-03 stopping-criterion for IOM - NSW = 0 number of steps for IOM - NBLOCK = 1; KBLOCK = 1 inner block; outer block - IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 0 steps in history (QN), initial steepest desc. (CG) - ISIF = 0 stress and relaxation - IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb - ISYM = 3 0-nonsym 1-usesym 2-fastsym - LCORR = T Harris-Foulkes like correction to forces - - POTIM = 0.5000 time-step for ionic-motion - TEIN = 0.0 initial temperature - TEBEG = 0.0; TEEND = 0.0 temperature during run - SMASS = -3.00 Nose mass-parameter (am) - estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. - SCALEE = 1.0000 scale energy and forces - NPACO = 256; APACO = 10.0 distance and # of slots for P.C. - PSTRESS= 0.0 pullay stress - - Mass of Ions in am - POMASS = 63.55114.82 78.96 - Ionic Valenz - ZVAL = 11.00 13.00 6.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 -1.00 -1.00 - virtual crystal weights - VCA = 1.00 1.00 1.00 - NELECT = 1152.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down - - DOS related values: - EMIN = 10.00; EMAX =-10.00 energy-range for DOS - EFERMI = 0.00; METHOD = LEGACY - ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus - EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 - - Electronic relaxation 2 (details) - IALGO = 38 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= F optimize rotation matrix (better conditioning) - LROBUST= F robust break criterion during scf (extrapolated energy error) - ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) - TURBO = 0 0=normal 1=particle mesh - IRESTART = 0 0=no restart 2=restart with 2 vectors - NREBOOT = 0 no. of reboots - NMIN = 0 reboot dimension - EREF = 0.00 reference energy to select bands - IMIX = 1 mixing-type and parameters - AMIX = 0.40; BMIX = 1.00 - AMIX_MAG = 1.60; BMIX_MAG = 1.00 - AMIN = 0.10 - WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 - - Intra band minimization: - WEIMIN = 0.0000 energy-eigenvalue tresh-hold - EBREAK = 0.36E-08 absolut break condition - DEPER = 0.30 relativ break condition - - TIME = 0.40 timestep for ELM - - volume/ion in A,a.u. = 24.28 163.86 - Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 - Thomas-Fermi vector in A = 2.312347 - - Write flags - LWAVE = T write WAVECAR - LDOWNSAMPLE = F k-point downsampling of WAVECAR - LCHARG = T write CHGCAR - LVTOT = F write LOCPOT, total local potential - LVHAR = F write LOCPOT, Hartree potential only - WRT_POTENTIAL= false ! write potential to hdf5 file - LELF = F write electronic localiz. function (ELF) - LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes - - - Python interface - PLUGINS active = F recompile with -DPLUGINS to activate - - Dipole corrections - LMONO = F monopole corrections only (constant potential shift) - LDIPOL = F correct potential (dipole corrections) - IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions - EPSILON = 1.0000000 bulk dielectric constant - LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density - VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential - -Coulomb truncation method - LTRUNCATE = F Coulomb kernel truncation to be used - - - Exchange correlation treatment: - GGA = PE functional components - XC_C = 1 coefficients multiplying the functional components - LIBXC = F Libxc - VOSKOWN = 0 Vosko Wilk Nusair interpolation - EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP - LHFCALC = T Hartree Fock is set to - LSYMGRAD= F symmetrize gradient (conserves proper symmetry) - PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) - LRHFCALC= F long range Hartree Fock - LRSCOR = F long range correlation only (use DFT for short range part) - LTHOMAS = F Thomas Fermi screening in HF - LMODELHF= F short range full HF, long range fraction AEXX - FOCKCORR= 1 mode to apply convergence corrections - LFOCKACE= T use Adeptively-Compressed-Exchange operator - ENCUT4O = -1.0 cutoff for four orbital integrals eV - LMAXFOCK= 4 L truncation for augmentation on plane wave grid - LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid - NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration - LFOCKAEDFT= F apply the AE augmentation even for DFT - NKREDX = 2 reduce k-point grid by - NKREDY = 2 reduce k-point grid by - NKREDZ = 2 reduce k-point grid by - SHIFTRED= F shift reduced grid of Gamma - HFKIDENT= F idential grid for each k-point - ODDONLY = F use only odd q-grid points - EVENONLY= F use only even q-grid points - HFALPHA = -1.0000 decay constant for conv. correction - MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion - AEXX = 0.2500 exact exchange contribution - HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) - HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) - HFRCUT = 0.0000 spherical cutoff for potential kernel - ALDAX = 0.7500 LDA exchange part - AGGAX = 0.7500 GGA exchange part - AMGGAX = 0.7500 meta-GGA exchange part - ALDAC = 1.0000 LDA correlation - AGGAC = 1.0000 GGA correlation - AMGGAC = 1.0000 meta-GGA correlation - ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel - NBANDSGWLOW= 1 first orbital included in HF term - NBLOCK_FOCK= 64 blocking factor in FOCK_ACC - - Parameters of functionals: - PE: - No parameter - - Van der Waals corrections - IVDW = 0 specifies the selected vdW correction - - Linear response parameters - LEPSILON= F determine dielectric tensor - LRPA = F only Hartree local field effects (RPA) - LNABLA = F use nabla operator in PAW spheres - LVEL = F velocity operator in full k-point grid - CSHIFT =0.1000 complex shift for real part using Kramers Kronig - OMEGAMAX= -1.0 maximum frequency - DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate - RTIME = -0.100 relaxation time in fs - (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) - DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time - - Optional k-point grid parameters - LKPOINTS_OPT = F use optional k-point grid - KPOINTS_OPT_MODE= 1 mode for optional k-point grid - - Orbital magnetization related: - ORBITALMAG= F switch on orbital magnetization - LCHIMAG = F perturbation theory with respect to B field - DQ = 0.001000 dq finite difference perturbation B field - LLRAUG = F two centre corrections for induced B field - LBONE = F B-component reconstruction in AE one-centre - LVGVCALC = T calculate vGv susceptibility - LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 - - Random number generation: - RANDOM_GENERATOR = DEFAULT - PCG_SEED = not used - - --------------------------------------------------------------------------------------------------------- - - - Static calculation - charge density and potential will be updated during run - non-spin polarized calculation - Variant of blocked Davidson - Davidson routine will perform the subspace rotation - perform sub-space diagonalisation - after iterative eigenvector-optimisation - Kerker-like mixing scheme - using additional bands 115 - reciprocal scheme for non local part - use partial core corrections - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Gauss-broadening in eV SIGMA = 0.01 - - --------------------------------------------------------------------------------------------------------- - - - energy-cutoff : 600.00 - volume of cell : 3108.01 - direct lattice vectors reciprocal lattice vectors - 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 0.000000000 - 0.000000000 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 - 0.000000000 0.000000000 23.238399506 0.000000000 0.000000000 0.043032223 - - length of vectors - 11.564800263 11.564800263 23.238399506 0.086469284 0.086469284 0.043032223 - - - - k-points in units of 2pi/SCALE and weight: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.02161732 0.00000000 0.00000000 0.125 - 0.04323464 0.00000000 0.00000000 0.063 - 0.02161732 0.02161732 0.00000000 0.125 - 0.04323464 0.02161732 0.00000000 0.125 - 0.04323464 0.04323464 0.00000000 0.031 - 0.00000000 0.00000000 0.02151611 0.031 - 0.02161732 0.00000000 0.02151611 0.125 - 0.04323464 0.00000000 0.02151611 0.063 - 0.02161732 0.02161732 0.02151611 0.125 - 0.04323464 0.02161732 0.02151611 0.125 - 0.04323464 0.04323464 0.02151611 0.031 - - k-points in reciprocal lattice and weights: KPOINTS - 0.00000000 0.00000000 0.00000000 0.031 - 0.25000000 0.00000000 0.00000000 0.125 - 0.50000000 0.00000000 0.00000000 0.063 - 0.25000000 0.25000000 0.00000000 0.125 - 0.50000000 0.25000000 0.00000000 0.125 - 0.50000000 0.50000000 0.00000000 0.031 - 0.00000000 0.00000000 0.50000000 0.031 - 0.25000000 0.00000000 0.50000000 0.125 - 0.50000000 0.00000000 0.50000000 0.063 - 0.25000000 0.25000000 0.50000000 0.125 - 0.50000000 0.25000000 0.50000000 0.125 - 0.50000000 0.50000000 0.50000000 0.031 - - position of ions in fractional coordinates (direct lattice) - 0.00000000 0.25000000 0.12500000 - 0.00000000 0.25000000 0.62500000 - 0.00000000 0.75000000 0.12500000 - 0.00000000 0.75000000 0.62500000 - 0.50000000 0.25000000 0.12500000 - 0.50000000 0.25000000 0.62500000 - 0.50000000 0.75000000 0.12500000 - 0.50000000 0.75000000 0.62500000 - 0.00000000 0.00000000 0.00000000 - 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k-point 5 : 0.5000 0.2500 0.0000 plane waves: 103806 - k-point 6 : 0.5000 0.5000 0.0000 plane waves: 103776 - k-point 7 : 0.0000 0.0000 0.5000 plane waves: 103620 - k-point 8 : 0.2500 0.0000 0.5000 plane waves: 103670 - k-point 9 : 0.5000 0.0000 0.5000 plane waves: 103728 - k-point 10 : 0.2500 0.2500 0.5000 plane waves: 103756 - k-point 11 : 0.5000 0.2500 0.5000 plane waves: 103732 - k-point 12 : 0.5000 0.5000 0.5000 plane waves: 103688 - - maximum and minimum number of plane-waves per node : 103806 103620 - - maximum number of plane-waves: 103806 - maximum index in each direction: - IXMAX= 23 IYMAX= 23 IZMAX= 46 - IXMIN= -23 IYMIN= -23 IZMIN= -46 - - - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) - - - FFT grid for exact exchange (Hartree Fock) - NGX = 70; NGY = 70; NGZ =140 - - - Radii for the augmentation spheres in the non-local exchange - for species 1 augmentation radius 1.218 (default was 1.005) - energy cutoff for augmentation 2400.0 - for species 2 augmentation radius 1.347 (default was 1.077) - energy cutoff for augmentation 2400.0 - for species 3 augmentation radius 1.152 (default was 1.081) - energy cutoff for augmentation 2400.0 - Maximum index for augmentation-charges in exchange 2277 - SETUP_FOCK is finished - - total amount of memory used by VASP MPI-rank0 16335244. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 52584. kBytes - wavefun : 14035370. kBytes - - INWAV: cpu time 0.0001: real time 0.0003 - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 1152.0000000 magnetization - keeping initial charge density in first step - - --------------------------------------------------------------------------------------------------------- - - - Maximum index for augmentation-charges 24086 (set IRDMAX) - - --------------------------------------------------------------------------------------------------------- - - - First call to EWALD: gamma= 0.121 - Maximum number of real-space cells 3x 3x 2 - Maximum number of reciprocal cells 2x 2x 4 - - FEWALD: cpu time 0.3600: real time 0.3607 - - ---------------------------------------- Ionic step 1 ------------------------------------------- - - - - ---------------------------------------- Iteration 1( 1) --------------------------------------- - - - POTLOK: cpu time 0.0519: real time 0.0520 - SETDIJ: cpu time 0.1807: real time 0.1811 - EDDAV: cpu time 49.6042: real time 49.8860 - DOS: cpu time 0.0012: real time 0.0012 - -------------------------------------------- - LOOP: cpu time 49.8383: real time 50.1207 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.6702369E+05 (-0.5169623E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00098635 - eigenvalues EBANDS = 8764.52664351 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -67023.68655190 eV - - energy without entropy = -67023.68556554 energy(sigma->0) = -67023.68605872 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 2) --------------------------------------- - - - EDDAV: cpu time 13.1744: real time 13.2095 - DOS: cpu time 0.0011: real time 0.0011 - -------------------------------------------- - LOOP: cpu time 13.1755: real time 13.2106 - - eigenvalue-minimisations : 16584 - total energy-change (2. order) :-0.1195392E+05 (-0.1169628E+05) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00103885 - eigenvalues EBANDS = -3189.39615906 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -78977.60940695 eV - - energy without entropy = -78977.60836811 energy(sigma->0) = -78977.60888753 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 3) --------------------------------------- - - - EDDAV: cpu time 13.5824: real time 13.7228 - DOS: cpu time 0.0007: real time 0.0007 - -------------------------------------------- - LOOP: cpu time 13.5831: real time 13.7235 - - eigenvalue-minimisations : 17350 - total energy-change (2. order) :-0.2830232E+04 (-0.2650468E+04) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6019.62906060 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -81807.84126965 eV - - energy without entropy = -81807.84126965 energy(sigma->0) = -81807.84126965 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 4) --------------------------------------- - - - EDDAV: cpu time 15.0929: real time 15.1315 - DOS: cpu time 0.0008: real time 0.0007 - -------------------------------------------- - LOOP: cpu time 15.0937: real time 15.1323 - - eigenvalue-minimisations : 19656 - total energy-change (2. order) :-0.3644269E+03 (-0.3566506E+03) - number of electron 1152.0000000 magnetization - augmentation part 1152.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 2689.61918491 - PAW double counting = 80361.77678867 -162278.69869501 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -6384.05598941 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -82172.26819846 eV - - energy without entropy = -82172.26819846 energy(sigma->0) = -82172.26819846 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 5) --------------------------------------- - - - POTLOK: cpu time 12.0677: real time 12.1867 - SETDIJ: cpu time 0.2987: real time 0.2994 - EDDAV: cpu time 527.4531: real time 530.9596 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.2725: real time 1.2848 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 541.1354: real time 544.7739 - - eigenvalue-minimisations : 20096 - total energy-change (2. order) : 0.8149877E+05 (-0.6578058E+02) - number of electron 1151.9999780 magnetization - augmentation part 394.1642124 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36129.95408452 - -exchange EXHF = 2663.24070540 - -V(xc)+E(xc) XCENC = 2001.70111127 - PAW double counting = 80981.54612387 -84139.69796555 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.38101513 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -673.50052775 eV - - energy without entropy = -673.50052775 energy(sigma->0) = -673.50052775 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 6) --------------------------------------- - - - POTLOK: cpu time 12.1042: real time 12.1982 - SETDIJ: cpu time 0.4798: real time 0.4808 - EDDAV: cpu time 529.0112: real time 532.0949 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1920: real time 1.1955 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 542.8310: real time 546.0132 - - eigenvalue-minimisations : 23560 - total energy-change (2. order) : 0.4973375E+01 (-0.5542553E+01) - number of electron 1151.9999650 magnetization - augmentation part 390.5699888 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -36161.92303985 - -exchange EXHF = 2598.11532831 - -V(xc)+E(xc) XCENC = 2009.41516118 - PAW double counting = 82275.28772720 -85463.73576404 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5494.73116284 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -668.52715314 eV - - energy without entropy = -668.52715314 energy(sigma->0) = -668.52715314 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 7) --------------------------------------- - - - POTLOK: cpu time 12.1421: real time 12.1689 - SETDIJ: cpu time 0.4025: real time 0.4034 - EDDAV: cpu time 530.4688: real time 533.0178 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1913: real time 1.1940 - MIXING: cpu time 0.0429: real time 0.0432 - -------------------------------------------- - LOOP: cpu time 544.2483: real time 546.8280 - - eigenvalue-minimisations : 24048 - total energy-change (2. order) : 0.2773724E+01 (-0.2197912E+01) - number of electron 1151.9999570 magnetization - augmentation part 394.3677338 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35984.64355233 - -exchange EXHF = 2574.27733854 - -V(xc)+E(xc) XCENC = 2007.61880356 - PAW double counting = 82773.33281818 -85921.03018046 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5684.35325360 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -665.75342920 eV - - energy without entropy = -665.75342920 energy(sigma->0) = -665.75342920 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 8) --------------------------------------- - - - POTLOK: cpu time 12.2404: real time 12.2653 - SETDIJ: cpu time 0.3022: real time 0.3028 - EDDAV: cpu time 525.5333: real time 528.9879 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1927: real time 1.1956 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 539.3123: real time 542.7955 - - eigenvalue-minimisations : 19560 - total energy-change (2. order) :-0.4439043E+00 (-0.7593610E+00) - number of electron 1151.9999522 magnetization - augmentation part 394.5174407 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.64548032 - -exchange EXHF = 2578.95995090 - -V(xc)+E(xc) XCENC = 2010.10038852 - PAW double counting = 83307.93535946 -86497.30690059 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5637.28524836 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.19733350 eV - - energy without entropy = -666.19733350 energy(sigma->0) = -666.19733350 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 9) --------------------------------------- - - - POTLOK: cpu time 12.0609: real time 12.1004 - SETDIJ: cpu time 0.5179: real time 0.5190 - EDDAV: cpu time 528.0264: real time 530.5488 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1915: real time 1.1950 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 541.8403: real time 544.4069 - - eigenvalue-minimisations : 20728 - total energy-change (2. order) : 0.4576559E-01 (-0.5141762E-01) - number of electron 1151.9999494 magnetization - augmentation part 393.9801244 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35997.48483132 - -exchange EXHF = 2574.92385068 - -V(xc)+E(xc) XCENC = 2011.02229549 - PAW double counting = 83656.37476977 -86870.12813167 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5609.90411775 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.15156791 eV - - energy without entropy = -666.15156791 energy(sigma->0) = -666.15156791 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 10) --------------------------------------- - - - POTLOK: cpu time 12.0062: real time 12.1195 - SETDIJ: cpu time 0.5043: real time 0.5052 - EDDAV: cpu time 527.5265: real time 530.8171 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1900: real time 1.1927 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 541.2707: real time 544.6783 - - eigenvalue-minimisations : 22296 - total energy-change (2. order) : 0.5533180E-01 (-0.1754839E-01) - number of electron 1151.9999477 magnetization - augmentation part 394.0289924 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35977.96914526 - -exchange EXHF = 2572.77015418 - -V(xc)+E(xc) XCENC = 2010.92387935 - PAW double counting = 83835.52737283 -87057.22367662 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5619.16941748 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09623611 eV - - energy without entropy = -666.09623611 energy(sigma->0) = -666.09623611 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 11) --------------------------------------- - - - POTLOK: cpu time 12.0802: real time 12.1439 - SETDIJ: cpu time 0.3946: real time 0.3959 - EDDAV: cpu time 528.8402: real time 530.4637 - DOS: cpu time 0.0015: real time 0.0038 - CHARGE: cpu time 1.1949: real time 1.1984 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 542.5543: real time 544.2487 - - eigenvalue-minimisations : 21368 - total energy-change (2. order) : 0.9010709E-02 (-0.4806393E-02) - number of electron 1151.9999467 magnetization - augmentation part 393.9509632 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35972.61719065 - -exchange EXHF = 2573.56619928 - -V(xc)+E(xc) XCENC = 2011.09983028 - PAW double counting = 83947.72621556 -87177.83683700 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5617.07003979 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08722540 eV - - energy without entropy = -666.08722540 energy(sigma->0) = -666.08722540 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 12) --------------------------------------- - - - POTLOK: cpu time 12.2006: real time 12.2313 - SETDIJ: cpu time 0.4257: real time 0.4267 - EDDAV: cpu time 528.6885: real time 530.6778 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1917: real time 1.1946 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 542.5502: real time 544.5743 - - eigenvalue-minimisations : 20384 - total energy-change (2. order) :-0.8901096E-03 (-0.1003013E-02) - number of electron 1151.9999460 magnetization - augmentation part 393.9330520 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35969.08836572 - -exchange EXHF = 2573.75773199 - -V(xc)+E(xc) XCENC = 2011.21100232 - PAW double counting = 84012.92287993 -87247.18014366 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.75581726 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08811551 eV - - energy without entropy = -666.08811551 energy(sigma->0) = -666.08811551 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 13) --------------------------------------- - - - POTLOK: cpu time 12.1986: real time 12.2239 - SETDIJ: cpu time 0.3596: real time 0.3604 - EDDAV: cpu time 525.9598: real time 530.3343 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1877: real time 1.1913 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 539.7492: real time 544.1537 - - eigenvalue-minimisations : 20656 - total energy-change (2. order) :-0.1309231E-02 (-0.2143340E-03) - number of electron 1151.9999457 magnetization - augmentation part 393.9339780 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.47944357 - -exchange EXHF = 2573.87625434 - -V(xc)+E(xc) XCENC = 2011.30057292 - PAW double counting = 84052.01789002 -87288.71412274 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5616.13517261 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.08942474 eV - - energy without entropy = -666.08942474 energy(sigma->0) = -666.08942474 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 14) --------------------------------------- - - - POTLOK: cpu time 12.1729: real time 12.2002 - SETDIJ: cpu time 0.3331: real time 0.3339 - EDDAV: cpu time 527.0831: real time 529.7017 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1901: real time 1.1932 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 540.8228: real time 543.4727 - - eigenvalue-minimisations : 20120 - total energy-change (2. order) :-0.1031326E-02 (-0.1091694E-03) - number of electron 1151.9999455 magnetization - augmentation part 393.9290509 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.08266229 - -exchange EXHF = 2573.92291299 - -V(xc)+E(xc) XCENC = 2011.37231594 - PAW double counting = 84076.33077552 -87314.62201051 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5615.05638461 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09045607 eV - - energy without entropy = -666.09045607 energy(sigma->0) = -666.09045607 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 15) --------------------------------------- - - - POTLOK: cpu time 12.0914: real time 12.1177 - SETDIJ: cpu time 0.4469: real time 0.4478 - EDDAV: cpu time 526.0989: real time 528.9859 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1891: real time 1.1928 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 539.8700: real time 542.7881 - - eigenvalue-minimisations : 18512 - total energy-change (2. order) :-0.7197376E-03 (-0.5733249E-04) - number of electron 1151.9999453 magnetization - augmentation part 393.9283732 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.90444986 - -exchange EXHF = 2573.90756416 - -V(xc)+E(xc) XCENC = 2011.41494421 - PAW double counting = 84091.10034529 -87330.30063045 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5614.35354607 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09117581 eV - - energy without entropy = -666.09117581 energy(sigma->0) = -666.09117581 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 16) --------------------------------------- - - - POTLOK: cpu time 12.0935: real time 12.1244 - SETDIJ: cpu time 0.4791: real time 0.4802 - EDDAV: cpu time 524.1889: real time 527.3005 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1895: real time 1.1931 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 537.9946: real time 541.1419 - - eigenvalue-minimisations : 16336 - total energy-change (2. order) :-0.4333974E-03 (-0.3106367E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9264598 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.92648564 - -exchange EXHF = 2573.90208839 - -V(xc)+E(xc) XCENC = 2011.44319440 - PAW double counting = 84100.15403580 -87339.93503810 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.77400095 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09160921 eV - - energy without entropy = -666.09160921 energy(sigma->0) = -666.09160921 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 17) --------------------------------------- - - - POTLOK: cpu time 12.2043: real time 12.2349 - SETDIJ: cpu time 0.3468: real time 0.3477 - EDDAV: cpu time 523.5782: real time 527.2493 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1909: real time 1.1944 - MIXING: cpu time 0.0429: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 537.3639: real time 541.0701 - - eigenvalue-minimisations : 16504 - total energy-change (2. order) :-0.2401859E-03 (-0.1558022E-04) - number of electron 1151.9999452 magnetization - augmentation part 393.9259341 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35966.96196130 - -exchange EXHF = 2573.89290835 - -V(xc)+E(xc) XCENC = 2011.45978154 - PAW double counting = 84105.64965975 -87345.77423689 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.40259773 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09184939 eV - - energy without entropy = -666.09184939 energy(sigma->0) = -666.09184939 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 18) --------------------------------------- - - - POTLOK: cpu time 11.9583: real time 11.9887 - SETDIJ: cpu time 0.5585: real time 0.5598 - EDDAV: cpu time 523.1846: real time 526.5418 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1907: real time 1.1942 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 536.9358: real time 540.3282 - - eigenvalue-minimisations : 15512 - total energy-change (2. order) :-0.1276523E-03 (-0.7827425E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9252625 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.02836800 - -exchange EXHF = 2573.89019543 - -V(xc)+E(xc) XCENC = 2011.47054742 - PAW double counting = 84109.01016967 -87349.34338150 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5613.13573696 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09197704 eV - - energy without entropy = -666.09197704 energy(sigma->0) = -666.09197704 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 19) --------------------------------------- - - - POTLOK: cpu time 12.1154: real time 12.1461 - SETDIJ: cpu time 0.4023: real time 0.4035 - EDDAV: cpu time 524.3491: real time 526.2194 - DOS: cpu time 0.0013: real time 0.0046 - CHARGE: cpu time 1.1883: real time 1.1927 - MIXING: cpu time 0.0411: real time 0.0412 - -------------------------------------------- - LOOP: cpu time 538.0974: real time 540.0076 - - eigenvalue-minimisations : 15272 - total energy-change (2. order) :-0.6740774E-04 (-0.4087987E-05) - number of electron 1151.9999452 magnetization - augmentation part 393.9250383 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.09029772 - -exchange EXHF = 2573.88848371 - -V(xc)+E(xc) XCENC = 2011.47743176 - PAW double counting = 84111.03899420 -87351.49594397 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.95530933 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09204445 eV - - energy without entropy = -666.09204445 energy(sigma->0) = -666.09204445 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 20) --------------------------------------- - - - POTLOK: cpu time 12.2374: real time 12.2689 - SETDIJ: cpu time 0.3921: real time 0.3932 - EDDAV: cpu time 523.1974: real time 524.5705 - DOS: cpu time 0.0011: real time 0.0011 - CHARGE: cpu time 1.1946: real time 1.1976 - MIXING: cpu time 0.0429: real time 0.0430 - -------------------------------------------- - LOOP: cpu time 537.0656: real time 538.4743 - - eigenvalue-minimisations : 11360 - total energy-change (2. order) :-0.3472416E-04 (-0.1970995E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9246187 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.15199196 - -exchange EXHF = 2573.88834318 - -V(xc)+E(xc) XCENC = 2011.48216169 - PAW double counting = 84112.26609603 -87352.79705693 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.82422809 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09207918 eV - - energy without entropy = -666.09207918 energy(sigma->0) = -666.09207918 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 21) --------------------------------------- - - - POTLOK: cpu time 12.2016: real time 12.2460 - SETDIJ: cpu time 0.3296: real time 0.3304 - EDDAV: cpu time 522.1298: real time 524.0837 - DOS: cpu time 0.0007: real time 0.0007 - CHARGE: cpu time 1.1932: real time 1.1967 - MIXING: cpu time 0.0430: real time 0.0431 - -------------------------------------------- - LOOP: cpu time 535.8980: real time 537.9004 - - eigenvalue-minimisations : 10560 - total energy-change (2. order) :-0.1796088E-04 (-0.1281861E-05) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.20231831 - -exchange EXHF = 2573.88831701 - -V(xc)+E(xc) XCENC = 2011.48535650 - PAW double counting = 84112.98723902 -87353.56137486 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.73391340 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09209714 eV - - energy without entropy = -666.09209714 energy(sigma->0) = -666.09209714 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - ---------------------------------------- Iteration 1( 22) --------------------------------------- - - - POTLOK: cpu time 12.2641: real time 12.2909 - SETDIJ: cpu time 0.2967: real time 0.2974 - EDDAV: cpu time 520.8251: real time 523.4796 - DOS: cpu time 0.0007: real time 0.0007 - -------------------------------------------- - LOOP: cpu time 533.3868: real time 536.0689 - - eigenvalue-minimisations : 10160 - total energy-change (2. order) :-0.9474563E-05 (-0.9127517E-06) - number of electron 1151.9999451 magnetization - augmentation part 393.9245332 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 3590.49188669 - Ewald energy TEWEN = -75122.05347602 - -Hartree energ DENC = -35967.24683239 - -exchange EXHF = 2573.88860323 - -V(xc)+E(xc) XCENC = 2011.48766800 - PAW double counting = 84113.41750632 -87354.01800020 - entropy T*S EENTRO = -0.00000000 - eigenvalues EBANDS = -5612.66564847 - atomic energy EATOM = 111100.60618623 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy = -666.09210661 energy(sigma->0) = -666.09210661 - exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 - - --------------------------------------------------------------------------------------------------------- - - - - - average (electrostatic) potential at core - the test charge radii are 1.0053 1.0774 1.0808 - (the norm of the test charge is 1.0000) - 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--------------------------------------------------- - free energy TOTEN = -666.09210661 eV - - energy without entropy= -666.09210661 energy(sigma->0) = -666.09210661 - - - --------------------------------------------------------------------------------------------------------- - - - POTLOK: cpu time 12.6198: real time 12.6521 - - --------------------------------------------------------------------------------------------------------- - - - writing wavefunctions - LOOP+: cpu time 10485.0443: real time 10557.9479 - 4ORBIT: cpu time 0.0000: real time 0.0000 - - total amount of memory used by VASP MPI-rank0 17972214. kBytes -======================================================================= - - base : 30000. kBytes - nonl-proj : 750724. kBytes - fftplans : 483948. kBytes - grid : 980434. kBytes - one-center : 1990. kBytes - HF : 194. kBytes - nonlr-proj : 67968. kBytes - wavefun : 14035370. kBytes - fock_wrk : 1621586. kBytes - - - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 10559.767 - User time (sec): 10497.321 - System time (sec): 62.446 - Elapsed time (sec): 10640.065 - - Maximum memory used (kb): 32351200. - Average memory used (kb): N/A - - Minor page faults: 395768 - Major page faults: 10314 - Voluntary context switches: 201482 diff --git a/VASP/bench1/NREL-results/job-G1.slurm b/VASP/bench1/NREL-results/job-G1.slurm deleted file mode 100644 index e439e71..0000000 --- a/VASP/bench1/NREL-results/job-G1.slurm +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -#SBATCH --account=hpcapps -#SBATCH --nodes=1 -#SBATCH --gpus=1 -#SBATCH --ntasks-per-node=1 -#SBATCH --cpus-per-task=1 -#SBATCH --time=12:00:00 -#SBATCH --job-name=vasp-bench1 -#SBATCH --mem=85G - -export MPICH_GPU_SUPPORT_ENABLED=1 - -module load vasp/6.5.1 -module list &> mlist - -#HSE -time srun vasp_std |& tee hse.out - diff --git a/VASP/bench1/NREL-results/job-G2.slurm b/VASP/bench1/NREL-results/job-G2.slurm deleted file mode 100644 index 7daab91..0000000 --- a/VASP/bench1/NREL-results/job-G2.slurm +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -#SBATCH --account=hpcapps -#SBATCH --nodes=1 -#SBATCH --gpus=2 -#SBATCH --ntasks-per-node=2 -#SBATCH --cpus-per-task=1 -#SBATCH --time=12:00:00 -#SBATCH --job-name=vasp-bench1 -#SBATCH --mem=170G - -export MPICH_GPU_SUPPORT_ENABLED=1 - -module load vasp/6.5.1 -module list &> mlist - -#HSE -time srun vasp_std |& tee hse.out - diff --git a/VASP/bench1/NREL-results/job-G4.slurm b/VASP/bench1/NREL-results/job-G4.slurm deleted file mode 100644 index 07b89ed..0000000 --- a/VASP/bench1/NREL-results/job-G4.slurm +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -#SBATCH --account=hpcapps -#SBATCH --nodes=1 -#SBATCH --gpus=4 -#SBATCH --ntasks-per-node=4 -#SBATCH --cpus-per-task=1 -#SBATCH --time=12:00:00 -#SBATCH --job-name=vasp-bench1 -#SBATCH --mem=340G - -export MPICH_GPU_SUPPORT_ENABLED=1 - -module load vasp/6.5.1 -module list &> mlist - -#HSE -time srun vasp_std |& tee hse.out - diff --git a/VASP/bench1/NREL-results/vasprun-G1.xml b/VASP/bench1/NREL-results/vasprun-G1.xml deleted file mode 100644 index 03c37de..0000000 --- a/VASP/bench1/NREL-results/vasprun-G1.xml +++ /dev/null @@ -1,10030 +0,0 @@ - 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( 326-> 326) ( 327-> 327) ( 328-> 328) ( 329-> 329) ( 330-> 330) - ( 331-> 331) ( 332-> 332) ( 333-> 333) ( 334-> 334) ( 335-> 335) - ( 336-> 336) ( 337-> 337) ( 338-> 338) ( 339-> 339) ( 340-> 340) - ( 341-> 341) ( 342-> 342) ( 343-> 343) ( 344-> 344) ( 345-> 345) - ( 346-> 346) ( 347-> 347) ( 348-> 348) ( 349-> 349) ( 350-> 350) - ( 351-> 351) ( 352-> 352) ( 353-> 353) ( 354-> 354) ( 355-> 355) - ( 356-> 356) ( 357-> 357) ( 358-> 358) ( 359-> 359) ( 360-> 360) - ( 361-> 361) ( 362-> 362) ( 363-> 363) ( 364-> 364) ( 365-> 365) - ( 366-> 366) ( 367-> 367) ( 368-> 368) ( 369-> 369) ( 370-> 370) - ( 371-> 371) ( 372-> 372) ( 373-> 373) ( 374-> 374) ( 375-> 375) - ( 376-> 376) ( 377-> 377) ( 378-> 378) ( 379-> 379) ( 380-> 380) - ( 381-> 381) ( 382-> 382) ( 383-> 383) ( 384-> 384) ( 385-> 385) - ( 386-> 386) ( 387-> 387) ( 388-> 388) ( 389-> 389) ( 390-> 390) - ( 391-> 391) ( 392-> 392) ( 393-> 393) ( 394-> 394) ( 395-> 395) - ( 396-> 396) ( 397-> 397) ( 398-> 398) ( 399-> 399) ( 400-> 400) - ( 401-> 401) ( 402-> 402) ( 403-> 403) ( 404-> 404) ( 405-> 405) - ( 406-> 406) ( 407-> 407) ( 408-> 408) ( 409-> 409) ( 410-> 410) - ( 411-> 411) ( 412-> 412) ( 413-> 413) ( 414-> 414) ( 415-> 415) - ( 416-> 416) ( 417-> 417) ( 418-> 418) ( 419-> 419) ( 420-> 420) - ( 421-> 421) ( 422-> 422) ( 423-> 423) ( 424-> 424) ( 425-> 425) - ( 426-> 426) ( 427-> 427) ( 428-> 428) ( 429-> 429) ( 430-> 430) - ( 431-> 431) ( 432-> 432) ( 433-> 433) ( 434-> 434) ( 435-> 435) - ( 436-> 436) ( 437-> 437) ( 438-> 438) ( 439-> 439) ( 440-> 440) - ( 441-> 441) ( 442-> 442) ( 443-> 443) ( 444-> 444) ( 445-> 445) - ( 446-> 446) ( 447-> 447) ( 448-> 448) ( 449-> 449) ( 450-> 450) - ( 451-> 451) ( 452-> 452) ( 453-> 453) ( 454-> 454) ( 455-> 455) - ( 456-> 456) ( 457-> 457) ( 458-> 458) ( 459-> 459) ( 460-> 460) - ( 461-> 461) ( 462-> 462) ( 463-> 463) ( 464-> 464) ( 465-> 465) - ( 466-> 466) ( 467-> 467) ( 468-> 468) ( 469-> 469) ( 470-> 470) - ( 471-> 471) ( 472-> 472) ( 473-> 473) ( 474-> 474) ( 475-> 475) - ( 476-> 476) ( 477-> 477) ( 478-> 478) ( 479-> 479) ( 480-> 480) - ( 481-> 481) ( 482-> 482) ( 483-> 483) ( 484-> 484) ( 485-> 485) - ( 486-> 486) ( 487-> 487) ( 488-> 488) ( 489-> 489) ( 490-> 490) - ( 491-> 491) ( 492-> 492) ( 493-> 493) ( 494-> 494) ( 495-> 495) - ( 496-> 496) ( 497-> 497) ( 498-> 498) ( 499-> 499) ( 500-> 500) - ( 501-> 501) ( 502-> 502) ( 503-> 503) ( 504-> 504) ( 505-> 505) - ( 506-> 506) ( 507-> 507) ( 508-> 508) ( 509-> 509) ( 510-> 510) - ( 511-> 511) ( 512-> 512) ( 513-> 513) ( 514-> 514) ( 515-> 515) - ( 516-> 516) ( 517-> 517) ( 518-> 518) ( 519-> 519) ( 520-> 520) - ( 521-> 521) ( 522-> 522) ( 523-> 523) ( 524-> 524) ( 525-> 525) - ( 526-> 526) ( 527-> 527) ( 528-> 528) ( 529-> 529) ( 530-> 530) - ( 531-> 531) ( 532-> 532) ( 533-> 533) ( 534-> 534) ( 535-> 535) - ( 536-> 536) ( 537-> 537) ( 538-> 538) ( 539-> 539) ( 540-> 540) - ( 541-> 541) ( 542-> 542) ( 543-> 543) ( 544-> 544) ( 545-> 545) - ( 546-> 546) ( 547-> 547) ( 548-> 548) ( 549-> 549) ( 550-> 550) - ( 551-> 551) ( 552-> 552) ( 553-> 553) ( 554-> 554) ( 555-> 555) - ( 556-> 556) ( 557-> 557) ( 558-> 558) ( 559-> 559) ( 560-> 560) - ( 561-> 561) ( 562-> 562) ( 563-> 563) ( 564-> 564) ( 565-> 565) - ( 566-> 566) ( 567-> 567) ( 568-> 568) ( 569-> 569) ( 570-> 570) - ( 571-> 571) ( 572-> 572) ( 573-> 573) ( 574-> 574) ( 575-> 575) - ( 576-> 576) ( 577-> 577) ( 578-> 578) ( 579-> 579) ( 580-> 580) - ( 581-> 581) ( 582-> 582) ( 583-> 583) ( 584-> 584) ( 585-> 585) - ( 586-> 586) ( 587-> 587) ( 588-> 588) ( 589-> 589) ( 590-> 590) - ( 591-> 591) ( 592-> 592) ( 593-> 593) ( 594-> 594) ( 595-> 595) - ( 596-> 596) ( 597-> 597) ( 598-> 598) ( 599-> 599) ( 600-> 600) - ( 601-> 601) ( 602-> 602) ( 603-> 603) ( 604-> 604) ( 605-> 605) - ( 606-> 606) ( 607-> 607) ( 608-> 608) ( 609-> 609) ( 610-> 610) - ( 611-> 611) ( 612-> 612) ( 613-> 613) ( 614-> 614) ( 615-> 615) - ( 616-> 616) ( 617-> 617) ( 618-> 618) ( 619-> 619) ( 620-> 620) - ( 621-> 621) ( 622-> 622) ( 623-> 623) ( 624-> 624) ( 625-> 625) - 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0.861111111 0.583333333 0.481150000 - 0.805555556 0.583333333 0.518850000 - 0.861111111 0.638888889 0.518850000 - 0.805555556 0.638888889 0.556550000 - 0.861111111 0.583333333 0.556550000 - 0.805555556 0.583333333 0.594250000 - 0.861111111 0.638888889 0.594250000 - 0.805555556 0.694444444 0.368050000 - 0.861111111 0.750000000 0.368050000 - 0.805555556 0.750000000 0.405750000 - 0.861111111 0.694444444 0.405750000 - 0.805555556 0.694444444 0.443450000 - 0.861111111 0.750000000 0.443450000 - 0.805555556 0.750000000 0.481150000 - 0.861111111 0.694444444 0.481150000 - 0.805555556 0.694444444 0.518850000 - 0.861111111 0.750000000 0.518850000 - 0.805555556 0.750000000 0.556550000 - 0.861111111 0.694444444 0.556550000 - 0.805555556 0.694444444 0.594250000 - 0.861111111 0.750000000 0.594250000 - 0.805555556 0.805555556 0.368050000 - 0.861111111 0.861111111 0.368050000 - 0.805555556 0.861111111 0.405750000 - 0.861111111 0.805555556 0.405750000 - 0.805555556 0.805555556 0.443450000 - 0.861111111 0.861111111 0.443450000 - 0.805555556 0.861111111 0.481150000 - 0.861111111 0.805555556 0.481150000 - 0.805555556 0.805555556 0.518850000 - 0.861111111 0.861111111 0.518850000 - 0.805555556 0.861111111 0.556550000 - 0.861111111 0.805555556 0.556550000 - 0.805555556 0.805555556 0.594250000 - 0.861111111 0.861111111 0.594250000 - 0.805555556 0.916666667 0.368050000 - 0.861111111 0.972222222 0.368050000 - 0.805555556 0.972222222 0.405750000 - 0.861111111 0.916666667 0.405750000 - 0.805555556 0.916666667 0.443450000 - 0.861111111 0.972222222 0.443450000 - 0.805555556 0.972222222 0.481150000 - 0.861111111 0.916666667 0.481150000 - 0.805555556 0.916666667 0.518850000 - 0.861111111 0.972222222 0.518850000 - 0.805555556 0.972222222 0.556550000 - 0.861111111 0.916666667 0.556550000 - 0.805555556 0.916666667 0.594250000 - 0.861111111 0.972222222 0.594250000 - 0.916666667 0.027777778 0.368050000 - 0.972222222 0.083333333 0.368050000 - 0.916666667 0.083333333 0.405750000 - 0.972222222 0.027777778 0.405750000 - 0.916666667 0.027777778 0.443450000 - 0.972222222 0.083333333 0.443450000 - 0.916666667 0.083333333 0.481150000 - 0.972222222 0.027777778 0.481150000 - 0.916666667 0.027777778 0.518850000 - 0.972222222 0.083333333 0.518850000 - 0.916666667 0.083333333 0.556550000 - 0.972222222 0.027777778 0.556550000 - 0.916666667 0.027777778 0.594250000 - 0.972222222 0.083333333 0.594250000 - 0.916666667 0.138888889 0.368050000 - 0.972222222 0.194444444 0.368050000 - 0.916666667 0.194444444 0.405750000 - 0.972222222 0.138888889 0.405750000 - 0.916666667 0.138888889 0.443450000 - 0.972222222 0.194444444 0.443450000 - 0.916666667 0.194444444 0.481150000 - 0.972222222 0.138888889 0.481150000 - 0.916666667 0.138888889 0.518850000 - 0.972222222 0.194444444 0.518850000 - 0.916666667 0.194444444 0.556550000 - 0.972222222 0.138888889 0.556550000 - 0.916666667 0.138888889 0.594250000 - 0.972222222 0.194444444 0.594250000 - 0.916666667 0.250000000 0.368050000 - 0.972222222 0.305555556 0.368050000 - 0.916666667 0.305555556 0.405750000 - 0.972222222 0.250000000 0.405750000 - 0.916666667 0.250000000 0.443450000 - 0.972222222 0.305555556 0.443450000 - 0.916666667 0.305555556 0.481150000 - 0.972222222 0.250000000 0.481150000 - 0.916666667 0.250000000 0.518850000 - 0.972222222 0.305555556 0.518850000 - 0.916666667 0.305555556 0.556550000 - 0.972222222 0.250000000 0.556550000 - 0.916666667 0.250000000 0.594250000 - 0.972222222 0.305555556 0.594250000 - 0.916666667 0.361111111 0.368050000 - 0.972222222 0.416666667 0.368050000 - 0.916666667 0.416666667 0.405750000 - 0.972222222 0.361111111 0.405750000 - 0.916666667 0.361111111 0.443450000 - 0.972222222 0.416666667 0.443450000 - 0.916666667 0.416666667 0.481150000 - 0.972222222 0.361111111 0.481150000 - 0.916666667 0.361111111 0.518850000 - 0.972222222 0.416666667 0.518850000 - 0.916666667 0.416666667 0.556550000 - 0.972222222 0.361111111 0.556550000 - 0.916666667 0.361111111 0.594250000 - 0.972222222 0.416666667 0.594250000 - 0.916666667 0.472222222 0.368050000 - 0.972222222 0.527777778 0.368050000 - 0.916666667 0.527777778 0.405750000 - 0.972222222 0.472222222 0.405750000 - 0.916666667 0.472222222 0.443450000 - 0.972222222 0.527777778 0.443450000 - 0.916666667 0.527777778 0.481150000 - 0.972222222 0.472222222 0.481150000 - 0.916666667 0.472222222 0.518850000 - 0.972222222 0.527777778 0.518850000 - 0.916666667 0.527777778 0.556550000 - 0.972222222 0.472222222 0.556550000 - 0.916666667 0.472222222 0.594250000 - 0.972222222 0.527777778 0.594250000 - 0.916666667 0.583333333 0.368050000 - 0.972222222 0.638888889 0.368050000 - 0.916666667 0.638888889 0.405750000 - 0.972222222 0.583333333 0.405750000 - 0.916666667 0.583333333 0.443450000 - 0.972222222 0.638888889 0.443450000 - 0.916666667 0.638888889 0.481150000 - 0.972222222 0.583333333 0.481150000 - 0.916666667 0.583333333 0.518850000 - 0.972222222 0.638888889 0.518850000 - 0.916666667 0.638888889 0.556550000 - 0.972222222 0.583333333 0.556550000 - 0.916666667 0.583333333 0.594250000 - 0.972222222 0.638888889 0.594250000 - 0.916666667 0.694444444 0.368050000 - 0.972222222 0.750000000 0.368050000 - 0.916666667 0.750000000 0.405750000 - 0.972222222 0.694444444 0.405750000 - 0.916666667 0.694444444 0.443450000 - 0.972222222 0.750000000 0.443450000 - 0.916666667 0.750000000 0.481150000 - 0.972222222 0.694444444 0.481150000 - 0.916666667 0.694444444 0.518850000 - 0.972222222 0.750000000 0.518850000 - 0.916666667 0.750000000 0.556550000 - 0.972222222 0.694444444 0.556550000 - 0.916666667 0.694444444 0.594250000 - 0.972222222 0.750000000 0.594250000 - 0.916666667 0.805555556 0.368050000 - 0.972222222 0.861111111 0.368050000 - 0.916666667 0.861111111 0.405750000 - 0.972222222 0.805555556 0.405750000 - 0.916666667 0.805555556 0.443450000 - 0.972222222 0.861111111 0.443450000 - 0.916666667 0.861111111 0.481150000 - 0.972222222 0.805555556 0.481150000 - 0.916666667 0.805555556 0.518850000 - 0.972222222 0.861111111 0.518850000 - 0.916666667 0.861111111 0.556550000 - 0.972222222 0.805555556 0.556550000 - 0.916666667 0.805555556 0.594250000 - 0.972222222 0.861111111 0.594250000 - 0.916666667 0.916666667 0.368050000 - 0.972222222 0.972222222 0.368050000 - 0.916666667 0.972222222 0.405750000 - 0.972222222 0.916666667 0.405750000 - 0.916666667 0.916666667 0.443450000 - 0.972222222 0.972222222 0.443450000 - 0.916666667 0.972222222 0.481150000 - 0.972222222 0.916666667 0.481150000 - 0.916666667 0.916666667 0.518850000 - 0.972222222 0.972222222 0.518850000 - 0.916666667 0.972222222 0.556550000 - 0.972222222 0.916666667 0.556550000 - 0.916666667 0.916666667 0.594250000 - 0.972222222 0.972222222 0.594250000 - 0.397877984 0.442086649 0.725450000 - 0.428596139 0.469010492 0.718605000 - 0.438063985 0.465868995 0.688691040 - 0.468780784 0.492795461 0.681848000 - 0.414525052 0.472112644 0.676967040 - 0.505856617 0.512069201 0.641448040 - 0.452135043 0.462766166 0.730331020 - 0.406650309 0.414951488 0.721146000 - 0.492319688 0.486551135 0.693571040 - 0.460009785 0.519927321 0.686152000 - 0.419825140 0.496142322 0.722911020 - 0.446834954 0.438736457 0.684387040 - 0.374340407 0.448327645 0.713726000 - 0.391301562 0.444268582 0.746234020 - 0.479723696 0.489165812 0.647272000 - - ion indices of the primitive-cell ions - primitive index ion index - 1 1 - 2 2 - 3 3 - 4 4 - 5 5 - 6 6 - 7 7 - 8 8 - 9 9 - 10 10 - 11 11 - 12 12 - 13 13 - 14 14 - 15 15 - 16 16 - 17 17 - 18 18 - 19 19 - 20 20 - 21 21 - 22 22 - 23 23 - 24 24 - 25 25 - 26 26 - 27 27 - 28 28 - 29 29 - 30 30 - 31 31 - 32 32 - 33 33 - 34 34 - 35 35 - 36 36 - 37 37 - 38 38 - 39 39 - 40 40 - 41 41 - 42 42 - 43 43 - 44 44 - 45 45 - 46 46 - 47 47 - 48 48 - 49 49 - 50 50 - 51 51 - 52 52 - 53 53 - 54 54 - 55 55 - 56 56 - 57 57 - 58 58 - 59 59 - 60 60 - 61 61 - 62 62 - 63 63 - 64 64 - 65 65 - 66 66 - 67 67 - 68 68 - 69 69 - 70 70 - 71 71 - 72 72 - 73 73 - 74 74 - 75 75 - 76 76 - 77 77 - 78 78 - 79 79 - 80 80 - 81 81 - 82 82 - 83 83 - 84 84 - 85 85 - 86 86 - 87 87 - 88 88 - 89 89 - 90 90 - 91 91 - 92 92 - 93 93 - 94 94 - 95 95 - 96 96 - 97 97 - 98 98 - 99 99 - 100 100 - 101 101 - 102 102 - 103 103 - 104 104 - 105 105 - 106 106 - 107 107 - 108 108 - 109 109 - 110 110 - 111 111 - 112 112 - 113 113 - 114 114 - 115 115 - 116 116 - 117 117 - 118 118 - 119 119 - 120 120 - 121 121 - 122 122 - 123 123 - 124 124 - 125 125 - 126 126 - 127 127 - 128 128 - 129 129 - 130 130 - 131 131 - 132 132 - 133 133 - 134 134 - 135 135 - 136 136 - 137 137 - 138 138 - 139 139 - 140 140 - 141 141 - 142 142 - 143 143 - 144 144 - 145 145 - 146 146 - 147 147 - 148 148 - 149 149 - 150 150 - 151 151 - 152 152 - 153 153 - 154 154 - 155 155 - 156 156 - 157 157 - 158 158 - 159 159 - 160 160 - 161 161 - 162 162 - 163 163 - 164 164 - 165 165 - 166 166 - 167 167 - 168 168 - 169 169 - 170 170 - 171 171 - 172 172 - 173 173 - 174 174 - 175 175 - 176 176 - 177 177 - 178 178 - 179 179 - 180 180 - 181 181 - 182 182 - 183 183 - 184 184 - 185 185 - 186 186 - 187 187 - 188 188 - 189 189 - 190 190 - 191 191 - 192 192 - 193 193 - 194 194 - 195 195 - 196 196 - 197 197 - 198 198 - 199 199 - 200 200 - 201 201 - 202 202 - 203 203 - 204 204 - 205 205 - 206 206 - 207 207 - 208 208 - 209 209 - 210 210 - 211 211 - 212 212 - 213 213 - 214 214 - 215 215 - 216 216 - 217 217 - 218 218 - 219 219 - 220 220 - 221 221 - 222 222 - 223 223 - 224 224 - 225 225 - 226 226 - 227 227 - 228 228 - 229 229 - 230 230 - 231 231 - 232 232 - 233 233 - 234 234 - 235 235 - 236 236 - 237 237 - 238 238 - 239 239 - 240 240 - 241 241 - 242 242 - 243 243 - 244 244 - 245 245 - 246 246 - 247 247 - 248 248 - 249 249 - 250 250 - 251 251 - 252 252 - 253 253 - 254 254 - 255 255 - 256 256 - 257 257 - 258 258 - 259 259 - 260 260 - 261 261 - 262 262 - 263 263 - 264 264 - 265 265 - 266 266 - 267 267 - 268 268 - 269 269 - 270 270 - 271 271 - 272 272 - 273 273 - 274 274 - 275 275 - 276 276 - 277 277 - 278 278 - 279 279 - 280 280 - 281 281 - 282 282 - 283 283 - 284 284 - 285 285 - 286 286 - 287 287 - 288 288 - 289 289 - 290 290 - 291 291 - 292 292 - 293 293 - 294 294 - 295 295 - 296 296 - 297 297 - 298 298 - 299 299 - 300 300 - 301 301 - 302 302 - 303 303 - 304 304 - 305 305 - 306 306 - 307 307 - 308 308 - 309 309 - 310 310 - 311 311 - 312 312 - 313 313 - 314 314 - 315 315 - 316 316 - 317 317 - 318 318 - 319 319 - 320 320 - 321 321 - 322 322 - 323 323 - 324 324 - 325 325 - 326 326 - 327 327 - 328 328 - 329 329 - 330 330 - 331 331 - 332 332 - 333 333 - 334 334 - 335 335 - 336 336 - 337 337 - 338 338 - 339 339 - 340 340 - 341 341 - 342 342 - 343 343 - 344 344 - 345 345 - 346 346 - 347 347 - 348 348 - 349 349 - 350 350 - 351 351 - 352 352 - 353 353 - 354 354 - 355 355 - 356 356 - 357 357 - 358 358 - 359 359 - 360 360 - 361 361 - 362 362 - 363 363 - 364 364 - 365 365 - 366 366 - 367 367 - 368 368 - 369 369 - 370 370 - 371 371 - 372 372 - 373 373 - 374 374 - 375 375 - 376 376 - 377 377 - 378 378 - 379 379 - 380 380 - 381 381 - 382 382 - 383 383 - 384 384 - 385 385 - 386 386 - 387 387 - 388 388 - 389 389 - 390 390 - 391 391 - 392 392 - 393 393 - 394 394 - 395 395 - 396 396 - 397 397 - 398 398 - 399 399 - 400 400 - 401 401 - 402 402 - 403 403 - 404 404 - 405 405 - 406 406 - 407 407 - 408 408 - 409 409 - 410 410 - 411 411 - 412 412 - 413 413 - 414 414 - 415 415 - 416 416 - 417 417 - 418 418 - 419 419 - 420 420 - 421 421 - 422 422 - 423 423 - 424 424 - 425 425 - 426 426 - 427 427 - 428 428 - 429 429 - 430 430 - 431 431 - 432 432 - 433 433 - 434 434 - 435 435 - 436 436 - 437 437 - 438 438 - 439 439 - 440 440 - 441 441 - 442 442 - 443 443 - 444 444 - 445 445 - 446 446 - 447 447 - 448 448 - 449 449 - 450 450 - 451 451 - 452 452 - 453 453 - 454 454 - 455 455 - 456 456 - 457 457 - 458 458 - 459 459 - 460 460 - 461 461 - 462 462 - 463 463 - 464 464 - 465 465 - 466 466 - 467 467 - 468 468 - 469 469 - 470 470 - 471 471 - 472 472 - 473 473 - 474 474 - 475 475 - 476 476 - 477 477 - 478 478 - 479 479 - 480 480 - 481 481 - 482 482 - 483 483 - 484 484 - 485 485 - 486 486 - 487 487 - 488 488 - 489 489 - 490 490 - 491 491 - 492 492 - 493 493 - 494 494 - 495 495 - 496 496 - 497 497 - 498 498 - 499 499 - 500 500 - 501 501 - 502 502 - 503 503 - 504 504 - 505 505 - 506 506 - 507 507 - 508 508 - 509 509 - 510 510 - 511 511 - 512 512 - 513 513 - 514 514 - 515 515 - 516 516 - 517 517 - 518 518 - 519 519 - 520 520 - 521 521 - 522 522 - 523 523 - 524 524 - 525 525 - 526 526 - 527 527 - 528 528 - 529 529 - 530 530 - 531 531 - 532 532 - 533 533 - 534 534 - 535 535 - 536 536 - 537 537 - 538 538 - 539 539 - 540 540 - 541 541 - 542 542 - 543 543 - 544 544 - 545 545 - 546 546 - 547 547 - 548 548 - 549 549 - 550 550 - 551 551 - 552 552 - 553 553 - 554 554 - 555 555 - 556 556 - 557 557 - 558 558 - 559 559 - 560 560 - 561 561 - 562 562 - 563 563 - 564 564 - 565 565 - 566 566 - 567 567 - 568 568 - 569 569 - 570 570 - 571 571 - 572 572 - 573 573 - 574 574 - 575 575 - 576 576 - 577 577 - 578 578 - 579 579 - 580 580 - 581 581 - 582 582 - 583 583 - 584 584 - 585 585 - 586 586 - 587 587 - 588 588 - 589 589 - 590 590 - 591 591 - 592 592 - 593 593 - 594 594 - 595 595 - 596 596 - 597 597 - 598 598 - 599 599 - 600 600 - 601 601 - 602 602 - 603 603 - 604 604 - 605 605 - 606 606 - 607 607 - 608 608 - 609 609 - 610 610 - 611 611 - 612 612 - 613 613 - 614 614 - 615 615 - 616 616 - 617 617 - 618 618 - 619 619 - 620 620 - 621 621 - 622 622 - 623 623 - 624 624 - 625 625 - 626 626 - 627 627 - 628 628 - 629 629 - 630 630 - 631 631 - 632 632 - 633 633 - 634 634 - 635 635 - 636 636 - 637 637 - 638 638 - 639 639 - 640 640 - 641 641 - 642 642 - 643 643 - 644 644 - 645 645 - 646 646 - 647 647 - 648 648 - 649 649 - 650 650 - 651 651 - 652 652 - 653 653 - 654 654 - 655 655 - 656 656 - 657 657 - 658 658 - 659 659 - 660 660 - 661 661 - 662 662 - 663 663 - 664 664 - 665 665 - 666 666 - 667 667 - 668 668 - 669 669 - 670 670 - 671 671 - 672 672 - 673 673 - 674 674 - 675 675 - 676 676 - 677 677 - 678 678 - 679 679 - 680 680 - 681 681 - 682 682 - 683 683 - 684 684 - 685 685 - 686 686 - 687 687 - 688 688 - 689 689 - 690 690 - 691 691 - 692 692 - 693 693 - 694 694 - 695 695 - 696 696 - 697 697 - 698 698 - 699 699 - 700 700 - 701 701 - 702 702 - 703 703 - 704 704 - 705 705 - 706 706 - 707 707 - 708 708 - 709 709 - 710 710 - 711 711 - 712 712 - 713 713 - 714 714 - 715 715 - 716 716 - 717 717 - 718 718 - 719 719 - 720 720 - 721 721 - 722 722 - 723 723 - 724 724 - 725 725 - 726 726 - 727 727 - 728 728 - 729 729 - 730 730 - 731 731 - 732 732 - 733 733 - 734 734 - 735 735 - 736 736 - 737 737 - 738 738 - 739 739 - 740 740 - 741 741 - 742 742 - 743 743 - 744 744 - 745 745 - 746 746 - 747 747 - 748 748 - 749 749 - 750 750 - 751 751 - 752 752 - 753 753 - 754 754 - 755 755 - 756 756 - 757 757 - 758 758 - 759 759 - 760 760 - 761 761 - 762 762 - 763 763 - 764 764 - 765 765 - 766 766 - 767 767 - 768 768 - 769 769 - 770 770 - 771 771 - 772 772 - 773 773 - 774 774 - 775 775 - 776 776 - 777 777 - 778 778 - 779 779 - 780 780 - 781 781 - 782 782 - 783 783 - 784 784 - 785 785 - 786 786 - 787 787 - 788 788 - 789 789 - 790 790 - 791 791 - 792 792 - 793 793 - 794 794 - 795 795 - 796 796 - 797 797 - 798 798 - 799 799 - 800 800 - 801 801 - 802 802 - 803 803 - 804 804 - 805 805 - 806 806 - 807 807 - 808 808 - 809 809 - 810 810 - 811 811 - 812 812 - 813 813 - 814 814 - 815 815 - 816 816 - 817 817 - 818 818 - 819 819 - 820 820 - 821 821 - 822 822 - 823 823 - 824 824 - 825 825 - 826 826 - 827 827 - 828 828 - 829 829 - 830 830 - 831 831 - 832 832 - 833 833 - 834 834 - 835 835 - 836 836 - 837 837 - 838 838 - 839 839 - 840 840 - 841 841 - 842 842 - 843 843 - 844 844 - 845 845 - 846 846 - 847 847 - 848 848 - 849 849 - 850 850 - 851 851 - 852 852 - 853 853 - 854 854 - 855 855 - 856 856 - 857 857 - 858 858 - 859 859 - 860 860 - 861 861 - 862 862 - 863 863 - 864 864 - 865 865 - 866 866 - 867 867 - 868 868 - 869 869 - 870 870 - 871 871 - 872 872 - 873 873 - 874 874 - 875 875 - 876 876 - 877 877 - 878 878 - 879 879 - 880 880 - 881 881 - 882 882 - 883 883 - 884 884 - 885 885 - 886 886 - 887 887 - 888 888 - 889 889 - 890 890 - 891 891 - 892 892 - 893 893 - 894 894 - 895 895 - 896 896 - 897 897 - 898 898 - 899 899 - 900 900 - 901 901 - 902 902 - 903 903 - 904 904 - 905 905 - 906 906 - 907 907 - 908 908 - 909 909 - 910 910 - 911 911 - 912 912 - 913 913 - 914 914 - 915 915 - 916 916 - 917 917 - 918 918 - 919 919 - 920 920 - 921 921 - 922 922 - 923 923 - 924 924 - 925 925 - 926 926 - 927 927 - 928 928 - 929 929 - 930 930 - 931 931 - 932 932 - 933 933 - 934 934 - 935 935 - 936 936 - 937 937 - 938 938 - 939 939 - 940 940 - 941 941 - 942 942 - 943 943 - 944 944 - 945 945 - 946 946 - 947 947 - 948 948 - 949 949 - 950 950 - 951 951 - 952 952 - 953 953 - 954 954 - 955 955 - 956 956 - 957 957 - 958 958 - 959 959 - 960 960 - 961 961 - 962 962 - 963 963 - 964 964 - 965 965 - 966 966 - 967 967 - 968 968 - 969 969 - 970 970 - 971 971 - 972 972 - 973 973 - 974 974 - 975 975 - 976 976 - 977 977 - 978 978 - 979 979 - 980 980 - 981 981 - 982 982 - 983 983 - 984 984 - 985 985 - 986 986 - 987 987 - 988 988 - 989 989 - 990 990 - 991 991 - 992 992 - 993 993 - 994 994 - 995 995 - 996 996 - 997 997 - 998 998 - 999 999 - 1000 1000 - 1001 1001 - 1002 1002 - 1003 1003 - 1004 1004 - 1005 1005 - 1006 1006 - 1007 1007 - 1008 1008 - 1009 1009 - 1010 1010 - 1011 1011 - 1012 1012 - 1013 1013 - 1014 1014 - 1015 1015 - 1016 1016 - 1017 1017 - 1018 1018 - 1019 1019 - 1020 1020 - 1021 1021 - 1022 1022 - 1023 1023 - 1024 1024 - 1025 1025 - 1026 1026 - 1027 1027 - 1028 1028 - 1029 1029 - 1030 1030 - 1031 1031 - 1032 1032 - 1033 1033 - 1034 1034 - 1035 1035 - 1036 1036 - 1037 1037 - 1038 1038 - 1039 1039 - 1040 1040 - 1041 1041 - 1042 1042 - 1043 1043 - 1044 1044 - 1045 1045 - 1046 1046 - 1047 1047 - 1048 1048 - 1049 1049 - 1050 1050 - 1051 1051 - 1052 1052 - 1053 1053 - 1054 1054 - 1055 1055 - 1056 1056 - 1057 1057 - 1058 1058 - 1059 1059 - 1060 1060 - 1061 1061 - 1062 1062 - 1063 1063 - 1064 1064 - 1065 1065 - 1066 1066 - 1067 1067 - 1068 1068 - 1069 1069 - 1070 1070 - 1071 1071 - 1072 1072 - 1073 1073 - 1074 1074 - 1075 1075 - 1076 1076 - 1077 1077 - 1078 1078 - 1079 1079 - 1080 1080 - 1081 1081 - 1082 1082 - 1083 1083 - 1084 1084 - 1085 1085 - 1086 1086 - 1087 1087 - 1088 1088 - 1089 1089 - 1090 1090 - 1091 1091 - 1092 1092 - 1093 1093 - 1094 1094 - 1095 1095 - 1096 1096 - 1097 1097 - 1098 1098 - 1099 1099 - 1100 1100 - 1101 1101 - 1102 1102 - 1103 1103 - 1104 1104 - 1105 1105 - 1106 1106 - 1107 1107 - 1108 1108 - 1109 1109 - 1110 1110 - 1111 1111 - 1112 1112 - 1113 1113 - 1114 1114 - 1115 1115 - 1116 1116 - 1117 1117 - 1118 1118 - 1119 1119 - 1120 1120 - 1121 1121 - 1122 1122 - 1123 1123 - 1124 1124 - 1125 1125 - 1126 1126 - 1127 1127 - 1128 1128 - 1129 1129 - 1130 1130 - 1131 1131 - 1132 1132 - 1133 1133 - 1134 1134 - 1135 1135 - 1136 1136 - 1137 1137 - 1138 1138 - 1139 1139 - 1140 1140 - 1141 1141 - 1142 1142 - 1143 1143 - 1144 1144 - 1145 1145 - 1146 1146 - 1147 1147 - 1148 1148 - 1149 1149 - ----------------------------------------------------------------------------------------- - - - - KPOINTS: Benchmark 2 Gamma-point only - -Automatic generation of k-mesh. - Grid dimensions read from file: - generate k-points for: 1 1 1 - - Generating k-lattice: - - Cartesian coordinates Fractional coordinates (reciprocal lattice) - 0.029472443 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 - 0.000000000 0.029472443 0.000000000 0.000000000 1.000000000 0.000000000 - 0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000 - - Length of vectors - 0.029472443 0.029472443 0.020000000 - - Shift w.r.t. Gamma in fractional coordinates (k-lattice) - 0.000000000 0.000000000 0.000000000 - - - Subroutine IBZKPT returns following result: - =========================================== - - Found 1 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - - - --------------------------------------------------------------------------------------------------------- - - - - - Dimension of arrays: - k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 7504 - number of dos NEDOS = 301 number of ions NIONS = 1149 - non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 - total plane-waves NPLWV = ****** - max r-space proj IRMAX = 1286 max aug-charges IRDMAX= 3919 - dimension x,y,z NGX = 168 NGY = 168 NGZ = 250 - dimension x,y,z NGXF= 288 NGYF= 288 NGZF= 420 - support grid NGXF= 288 NGYF= 288 NGZF= 420 - ions per type = 1134 4 10 1 - NGX,Y,Z is equivalent to a cutoff of 8.23, 8.23, 8.31 a.u. - NGXF,Y,Z is equivalent to a cutoff of 14.11, 14.11, 13.96 a.u. - - SYSTEM = Butanethiol on Ag 100 surface, 3-layer s - POSCAR = Ag C H S - - Startparameter for this run: - NWRITE = 3 write-flag & timer - PREC = medium normal or accurate (medium, high low for compatibility) - ISTART = 0 job : 0-new 1-cont 2-samecut - ICHARG = 2 charge: 1-file 2-atom 10-const - ISPIN = 1 spin polarized calculation? - LNONCOLLINEAR = F non collinear calculations - LSORBIT = F spin-orbit coupling - INIWAV = 1 electr: 0-lowe 1-rand 2-diag - LASPH = F aspherical Exc in radial PAW - Electronic Relaxation 1 - ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 55.33 55.33 81.54*2*pi/ulx,y,z - ENINI = 400.0 initial cutoff - ENAUG = 644.9 eV augmentation charge cutoff - NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps - EDIFF = 0.1E-05 stopping-criterion for ELM - LREAL = T real-space projection - NLSPLINE = F spline interpolate recip. space projectors - LCOMPAT= F compatible to vasp.4.4 - GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 - LMAXPAW = 1 max onsite density - LMAXMIX = 2 max onsite mixed and CHGCAR - VOSKOWN= 0 Vosko Wilk Nusair interpolation - ROPT = -0.00200 -0.00200 -0.00200 -0.00200 - Ionic relaxation - EDIFFG = 0.1E-04 stopping-criterion for IOM - NSW = 0 number of steps for IOM - NBLOCK = 1; KBLOCK = 1 inner block; outer block - IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 0 steps in history (QN), initial steepest desc. (CG) - ISIF = 2 stress and relaxation - IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb - ISYM = 2 0-nonsym 1-usesym 2-fastsym - LCORR = T Harris-Foulkes like correction to forces - - POTIM = 0.4000 time-step for ionic-motion - TEIN = 0.0 initial temperature - TEBEG = 0.0; TEEND = 0.0 temperature during run - SMASS = -3.00 Nose mass-parameter (am) - estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.16E+47 mass= -0.263E-25a.u. - SCALEE = 1.0000 scale energy and forces - NPACO = 256; APACO = 10.0 distance and # of slots for P.C. - PSTRESS= 0.0 pullay stress - - Mass of Ions in am - POMASS = 107.87 12.01 1.00 32.07 - Ionic Valenz - ZVAL = 11.00 4.00 1.00 6.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 -1.00 -1.00 -1.00 - virtual crystal weights - VCA = 1.00 1.00 1.00 1.00 - NELECT = 12506.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down - - DOS related values: - EMIN = 10.00; EMAX =-10.00 energy-range for DOS - EFERMI = 0.00; METHOD = LEGACY - ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus - EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 - - Electronic relaxation 2 (details) - IALGO = 68 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= F optimize rotation matrix (better conditioning) - LROBUST= F robust break criterion during scf (extrapolated energy error) - ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) - TURBO = 0 0=normal 1=particle mesh - IRESTART = 0 0=no restart 2=restart with 2 vectors - NREBOOT = 0 no. of reboots - NMIN = 0 reboot dimension - EREF = 0.00 reference energy to select bands - IMIX = 4 mixing-type and parameters - AMIX = 0.40; BMIX = 1.00 - AMIX_MAG = 1.60; BMIX_MAG = 1.00 - AMIN = 0.10 - WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 - - Intra band minimization: - WEIMIN = 0.0000 energy-eigenvalue tresh-hold - EBREAK = 0.33E-10 absolut break condition - DEPER = 0.30 relativ break condition - - TIME = 0.40 timestep for ELM - - volume/ion in A,a.u. = 50.10 338.08 - Fermi-wavevector in a.u.,A,eV,Ry = 0.984166 1.859804 13.178370 0.968583 - Thomas-Fermi vector in A = 2.115379 - - Write flags - LWAVE = T write WAVECAR - LDOWNSAMPLE = F k-point downsampling of WAVECAR - LCHARG = T write CHGCAR - LVTOT = F write LOCPOT, total local potential - LVHAR = F write LOCPOT, Hartree potential only - WRT_POTENTIAL= false ! write potential to hdf5 file - LELF = F write electronic localiz. function (ELF) - LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes - - - Python interface - PLUGINS active = F recompile with -DPLUGINS to activate - - Dipole corrections - LMONO = F monopole corrections only (constant potential shift) - LDIPOL = F correct potential (dipole corrections) - IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions - EPSILON = 1.0000000 bulk dielectric constant - LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density - VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential - -Coulomb truncation method - LTRUNCATE = F Coulomb kernel truncation to be used - - - Exchange correlation treatment: - GGA = PE functional components - XC_C = 1 coefficients multiplying the functional components - LIBXC = F Libxc - VOSKOWN = 0 Vosko Wilk Nusair interpolation - LHFCALC = F Hartree Fock is set to - LHFONE = F Hartree Fock one center treatment - AEXX = 0.0000 exact exchange contribution - - Parameters of functionals: - PE: - No parameter - - Van der Waals corrections - IVDW = 0 specifies the selected vdW correction - - Linear response parameters - LEPSILON= F determine dielectric tensor - LRPA = F only Hartree local field effects (RPA) - LNABLA = F use nabla operator in PAW spheres - LVEL = F velocity operator in full k-point grid - CSHIFT =0.1000 complex shift for real part using Kramers Kronig - OMEGAMAX= -1.0 maximum frequency - DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate - RTIME = -0.100 relaxation time in fs - (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) - DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time - - Optional k-point grid parameters - LKPOINTS_OPT = F use optional k-point grid - KPOINTS_OPT_MODE= 1 mode for optional k-point grid - - Orbital magnetization related: - ORBITALMAG= F switch on orbital magnetization - LCHIMAG = F perturbation theory with respect to B field - DQ = 0.001000 dq finite difference perturbation B field - LLRAUG = F two centre corrections for induced B field - LBONE = F B-component reconstruction in AE one-centre - LVGVCALC = T calculate vGv susceptibility - LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 - - Random number generation: - RANDOM_GENERATOR = DEFAULT - PCG_SEED = not used - - --------------------------------------------------------------------------------------------------------- - - - Static calculation - charge density and potential will be updated during run - non-spin polarized calculation - RMM-DIIS sequential band-by-band and - variant of blocked Davidson during initial phase - perform sub-space diagonalisation - before iterative eigenvector-optimisation - modified Broyden-mixing scheme, WC = 100.0 - initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 - Hartree-type preconditioning will be used - using additional bands 1251 - real space projection scheme for non local part - use partial core corrections - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Methfessel and Paxton Order N= 1 SIGMA = 0.10 - - --------------------------------------------------------------------------------------------------------- - - - energy-cutoff : 400.00 - volume of cell : 57562.25 - direct lattice vectors reciprocal lattice vectors - 33.930000000 0.000000000 0.000000000 0.029472443 0.000000000 0.000000000 - 0.000000000 33.930000000 0.000000000 0.000000000 0.029472443 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16.50868000 34.67855200 - 15.60813200 17.64113400 34.30760000 - 14.24466700 16.83410900 36.14555100 - 15.16111000 14.88632800 34.21935200 - 12.70137000 15.21175700 35.68630000 - 13.27686200 15.07403300 37.31170100 - 16.27702500 16.59739600 32.36360000 - - - --------------------------------------------------------------------------------------------------------- - - - use serial FFT for orbitals x direction half grid - k-point 1 : 0.0000 0.0000 0.0000 plane waves: 522858 - - maximum and minimum number of plane-waves per node : 522858 522858 - - maximum number of plane-waves: 522858 - maximum index in each direction: - IXMAX= 55 IYMAX= 55 IZMAX= 81 - IXMIN= 0 IYMIN= -55 IZMIN= -81 - - - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) - - - total amount of memory used by VASP MPI-rank0 34430937. kBytes -======================================================================= - - base : 30000. kBytes - nonlr-proj : 215802. kBytes - fftplans : 631153. kBytes - grid : 1541449. kBytes - one-center : 8934. kBytes - wavefun : 32003599. kBytes - - INWAV: cpu time 0.0001: real time 0.0003 - Broyden mixing: mesh for mixing (old mesh) - NGX =111 NGY =111 NGZ =163 - (NGX =288 NGY =288 NGZ =420) - gives a total of ****** points - - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 12506.0000000 magnetization - keeping initial charge density in first step - - --------------------------------------------------------------------------------------------------------- - - - Maximum index for non-local projection operator 1217 - Maximum index for augmentation-charges 1829 (set IRDMAX) - - --------------------------------------------------------------------------------------------------------- - - - First call to EWALD: gamma= 0.046 - Maximum number of real-space cells 3x 3x 2 - Maximum number of reciprocal cells 2x 2x 3 - - FEWALD: cpu time 12.9513: real time 12.9867 - - ---------------------------------------- Ionic step 1 ------------------------------------------- - - - - ---------------------------------------- Iteration 1( 1) --------------------------------------- - - - POTLOK: cpu time 0.4472: real time 0.7954 - SETDIJ: cpu time 0.3265: real time 0.3275 - EDDAV: cpu time 83.8046: real time 84.7212 - DOS: cpu time 0.0030: real time 0.0031 - -------------------------------------------- - LOOP: cpu time 84.5819: real time 85.8686 - - eigenvalue-minimisations : 15848 - total energy-change (2. order) : 0.1108309E+06 (-0.5629436E+06) - number of electron 12506.0000000 magnetization - augmentation part 12506.0000000 magnetization - - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 39801.56787930 - Ewald energy TEWEN = 26626085.72452065 - -Hartree energ DENC = -27807481.33228888 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = -11401.14253121 - PAW double counting = 987597.23948095 -934981.99874681 - entropy T*S EENTRO = 0.03239261 - eigenvalues EBANDS = 33804.17776011 - atomic energy EATOM = 1177406.62200342 - Solvation Ediel_sol = 0.00000000 - --------------------------------------------------- - free energy TOTEN = 110830.89047016 eV - - energy without entropy = 110830.85807755 energy(sigma->0) = 110830.87967262 - - --------------------------------------------------------------------------------------------------------- - - - - - average (electrostatic) potential at core - the test charge radii are 1.1249 0.6991 0.5201 0.9698 - (the norm of the test charge is 1.0000) - 1 -45.8296 2 -45.8296 3 -46.2524 4 -46.2524 5 -46.2619 - 6 -46.2619 7 -46.2621 8 -46.2621 9 -46.2619 10 -46.2619 - 11 -46.2523 12 -46.2523 13 -45.8295 14 -45.8295 15 -45.8296 - 16 -45.8296 17 -46.2524 18 -46.2524 19 -46.2619 20 -46.2619 - 21 -46.2621 22 -46.2621 23 -46.2619 24 -46.2619 25 -46.2523 - 26 -46.2523 27 -45.8295 28 -45.8295 29 -45.8296 30 -45.8296 - 31 -46.2524 32 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-3.204239 0.526043 -1.599685 - 13.27686 15.07403 37.31170 -0.617756 -0.086826 1.101566 - 16.27702 16.59740 32.36360 -3.385451 -3.699998 -0.248340 - ----------------------------------------------------------------------------------- - total drift: -0.017662 -0.060200 1.069041 - - --------------------------------------------------------------------------------------------------------- - - - - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -2531.90367512 eV - - energy without entropy= -2531.13084032 energy(sigma->0) = -2531.64606352 - - - --------------------------------------------------------------------------------------------------------- - - - POTLOK: cpu time 0.4340: real time 0.4355 - - --------------------------------------------------------------------------------------------------------- - - - writing wavefunctions - LOOP+: cpu time 1688.6247: real time 1724.6703 - 4ORBIT: cpu time 0.0000: real time 0.0000 - - total amount of memory used by VASP MPI-rank0 34430937. kBytes -======================================================================= - - base : 30000. kBytes - nonlr-proj : 215802. kBytes - fftplans : 631153. kBytes - grid : 1541449. kBytes - one-center : 8934. kBytes - wavefun : 32003599. kBytes - - - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 1859.410 - User time (sec): 1768.874 - System time (sec): 90.535 - Elapsed time (sec): 1897.504 - - Maximum memory used (kb): 35942336. - Average memory used (kb): N/A - - Minor page faults: 3279046 - Major page faults: 24694 - Voluntary context switches: 79043 diff --git a/VASP/bench2/NREL-results/job.slurm b/VASP/bench2/NREL-results/job.slurm deleted file mode 100644 index 35d9ecc..0000000 --- a/VASP/bench2/NREL-results/job.slurm +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash - -#SBATCH --account=hpcapps -#SBATCH --nodes=1 -#SBATCH --gpus=2 -#SBATCH --ntasks-per-node=2 -#SBATCH --cpus-per-task=1 -#SBATCH --time=02:00:00 -#SBATCH --job-name=vasp-bench2 -#SBATCH --mem=170G - -export MPICH_GPU_SUPPORT_ENABLED=1 - -module load vasp/6.5.1 -module list &> mlist - -time srun vasp_gam |& tee gga.out \ No newline at end of file diff --git a/VASP/bench2/NREL-results/vasprun.xml b/VASP/bench2/NREL-results/vasprun.xml deleted file mode 100644 index 62e0e73..0000000 --- a/VASP/bench2/NREL-results/vasprun.xml +++ /dev/null @@ -1,16900 +0,0 @@ - - - - vasp - 6.5.1 - 10Mar25 (build Sep 17 2025 13:25:28) gamma-only parallel - LinuxNV - 2025 09 22 - 17:03:31 - - - Butanethiol on Ag 100 surface, 3-layer slab - 0 - MEDIUM - Fast - 2 - 4 - 0.00000100 - 1 - 1 - 400.00000000 - 0.40000000 - A - T - 1 - 0.10000000 - 3 - 1 - T - T - PE - - - - - - 33.93000000 0.00000000 0.00000000 - 0.00000000 33.93000000 0.00000000 - 0.00000000 0.00000000 50.00000000 - - 57562.24500000 - - 0.02947244 0.00000000 0.00000000 - 0.00000000 0.02947244 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VASP/bench1/NLR-results/3GPU_KPAR3/hse.out | 70 + VASP/bench1/NLR-results/3GPU_KPAR3/job.slurm | 19 + .../bench1/NLR-results/3GPU_KPAR3/vasprun.xml | 5860 + VASP/bench1/NLR-results/4GPU_KPAR2/OUTCAR | 6626 + VASP/bench1/NLR-results/4GPU_KPAR2/hse.out | 75 + VASP/bench1/NLR-results/4GPU_KPAR2/job.slurm | 19 + .../bench1/NLR-results/4GPU_KPAR2/vasprun.xml | 5866 + VASP/bench2/NLR-results/.DS_Store | Bin 0 -> 6148 bytes VASP/bench2/NLR-results/2GPU_KPAR1/OUTCAR | 339859 +++++++++++++++ VASP/bench2/NLR-results/2GPU_KPAR1/job.slurm | 17 + .../bench2/NLR-results/2GPU_KPAR1/vasprun.xml | 16900 + VASP/bench2/NLR-results/4GPU_KPAR1/OUTCAR | 339858 ++++++++++++++ VASP/bench2/NLR-results/4GPU_KPAR1/job.slurm | 17 + .../bench2/NLR-results/4GPU_KPAR1/vasprun.xml | 16900 + 24 files changed, 763829 insertions(+) create mode 100644 VASP/bench1/NLR-results/.DS_Store create mode 100644 VASP/bench1/NLR-results/1GPU_KPAR1/OUTCAR create mode 100644 VASP/bench1/NLR-results/1GPU_KPAR1/hse.out create mode 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b/VASP/bench1/NLR-results/1GPU_KPAR1/OUTCAR new file mode 100644 index 0000000..d07a28f --- /dev/null +++ b/VASP/bench1/NLR-results/1GPU_KPAR1/OUTCAR @@ -0,0 +1,6620 @@ + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex + executed on LinuxNV date 2026.02.13 13:05:35 + running 1 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 1 cores, 1 groups + distr: one band on NCORE= 1 cores, 1 groups + Offloading initialized ... 1 GPUs detected + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CuInSe + ISTART = 1 + ENCUT = 600 + ISMEAR = 0 + SIGMA = 0.01 + LMAXMIX = 4 + PREC = accurate + KPAR = 1 + LHFCALC = .TRUE. + PRECFOCK = Normal + AEXX = 0.25 + HFSCREEN = 0.2 + ALGO = Normal + TIME = 0.4 + NKRED = 2 + NELMIN = 3 + EDIFF = 1E-5 + + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE In_d 06Sep2000 + POTCAR: PAW_PBE Se 06Sep2000 + POTCAR: PAW_PBE Cu 05Jan2001 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 1390.9800 eV, 102.2341 Ry + + TITEL = PAW_PBE Cu 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 63.546; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 273.214; ENMIN = 204.910 eV + RCLOC = 1.712 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 516.456 + DEXC = -.008 + RMAX = 2.789 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.302 radius for radial grids + QCUT = -4.481; QGAM = 8.962 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.300 + 2 .000 23 2.300 + 0 .000 23 2.300 + 0 .000 23 2.300 + 1 -.200 23 2.300 + 1 .000 23 2.300 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE In_d 06Sep2000 + VRHFIN =In: s2p1 + LEXCH = PE + EATOM = 1576.8738 eV, 115.8970 Ry + + TITEL = PAW_PBE In_d 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 114.820; ZVAL = 13.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) + ENMAX = 239.218; ENMIN = 179.413 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 449.704 + DEXC = -.003 + RMAX = 2.981 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.630 radius for radial grids + QCUT = -4.193; QGAM = 8.386 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.500 + 2 -.100 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 1 .000 23 2.500 + 1 .000 23 2.500 + 3 -.100 7 2.500 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Se 06Sep2000 + VRHFIN =Se: s2p4 + LEXCH = PE + EATOM = 256.9644 eV, 18.8864 Ry + + TITEL = PAW_PBE Se 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.900 partial core radius + POMASS = 78.960; ZVAL = 6.000 mass and valenz + RCORE = 2.100 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 211.534; ENMIN = 158.651 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 446.842 + DEXC = -.031 + RMAX = 3.170 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.177 radius for radial grids + QCUT = -3.943; QGAM = 7.886 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 2.100 + 0 .000 23 2.100 + 1 .000 23 2.100 + 1 .000 23 2.100 + 2 .000 23 2.100 + 3 -.100 7 2.100 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0021 (will be added to EATOM!!) + PAW_PBE In_d 06Sep2000 : + energy of atom 2 EATOM=-1576.8738 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE Se 06Sep2000 : + energy of atom 3 EATOM= -256.9644 + kinetic energy error for atom= 0.0006 (will be added to EATOM!!) + + + POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 + positions in direct lattice + No initial velocities read in + + + exchange-correlation table for PE + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 + 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 + 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 + 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 + 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 + 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 + 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 + 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 + 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 + 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 + 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 + 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 + 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 + 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 + 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 + 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 + 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 + 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 + 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 + 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 + 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 + 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 + 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 + 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 + 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 + 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 + 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 + 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 + 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 + 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 + 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 + 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 + 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 + 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 + 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 + 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 + 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 + 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 + 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 + 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 + 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 + 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 + 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 + 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 + 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 + 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 + 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 + 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 + 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 + 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 + 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 + 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 + 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 + 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 + 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 + 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 + 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 + 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 + 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 + 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 + 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 + 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 + 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 + 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 + 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 + 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 + 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 + 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 + 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 + 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 + 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 + 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 + 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 + 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 + 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 + 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 + 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 + 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 + 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 + 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 + 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 + 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 + 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 + 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 + 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 + 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 + 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 + 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 + 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 + 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 + 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 + 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 + 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 + 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 + 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 + 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 + 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 + 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 + 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 + 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 + 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 + 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 + 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 + 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 + 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 + 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 + 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 + 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 + 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 + 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 + 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 + 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 + 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 + 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 + 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 + 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 + 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 + 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 + 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 + 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 + 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 + 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 + 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 + 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 + 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 + 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 + 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 + 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 + + LATTYP: Found a simple tetragonal cell. + ALAT = 11.5648002625 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 4 operations are pure point group operations), + and found 16 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 194.2507 + + direct lattice vectors reciprocal lattice vectors + 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 + -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 + 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 + + length of vectors + 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 + + position of ions in fractional coordinates (direct lattice) + 0.750000000 0.250000000 0.500000000 + 0.000000000 0.000000000 0.000000000 + 0.250000000 0.750000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + 0.375000000 0.889999986 0.014999986 + 0.875000000 0.360000014 0.985000014 + 0.110000000 0.125000000 0.485000000 + 0.639999986 0.625000000 0.514999986 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 9 + 3 33 + 4 41 + 5 69 + 6 81 + 7 97 + 8 109 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: KPOINTS + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043234642 0.043234642 0.021516112 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 6 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 2.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 2.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.043235 0.000000 0.000000 2.000000 + 0.043235 0.043235 0.000000 1.000000 + 0.000000 0.000000 0.021516 1.000000 + 0.043235 0.000000 0.021516 2.000000 + 0.043235 0.043235 0.021516 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 0.12500000 1 t-inv F + 0.500000 0.000000 0.000000 0.12500000 2 t-inv F + 0.500000 0.500000 0.000000 0.12500000 3 t-inv F + 0.000000 0.000000 0.500000 0.12500000 4 t-inv F + 0.500000 0.000000 0.500000 0.12500000 5 t-inv F + 0.500000 0.500000 0.500000 0.12500000 6 t-inv F + 0.000000 -0.500000 -0.000000 0.12500000 2 t-inv F + 0.000000 -0.500000 -0.500000 0.12500000 5 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 6 k-points in BZ NKDIM = 8 number of bands NBANDS= 691 + number of dos NEDOS = 301 number of ions NIONS = 128 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 + dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 + dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 + support grid NGXF= 192 NGYF= 192 NGZF= 384 + ions per type = 32 32 64 + NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. + NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. + + SYSTEM = CuInSe + POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z + ENINI = 600.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 4 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 0 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 3 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55114.82 78.96 + Ionic Valenz + ZVAL = 11.00 13.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 1152.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.36E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 24.28 163.86 + Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 + Thomas-Fermi vector in A = 2.312347 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 2 reduce k-point grid by + NKREDY = 2 reduce k-point grid by + NKREDZ = 2 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + AMGGAX = 0.7500 meta-GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + 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0.5000 plane waves: 103728 + k-point 6 : 0.5000 0.5000 0.5000 plane waves: 103688 + + maximum and minimum number of plane-waves per node : 103776 103620 + + maximum number of plane-waves: 103776 + maximum index in each direction: + IXMAX= 23 IYMAX= 23 IZMAX= 46 + IXMIN= -23 IYMIN= -23 IZMIN= -46 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 70; NGY = 70; NGZ =140 + + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.218 (default was 1.005) + energy cutoff for augmentation 2400.0 + for species 2 augmentation radius 1.347 (default was 1.077) + energy cutoff for augmentation 2400.0 + for species 3 augmentation radius 1.152 (default was 1.081) + energy cutoff for augmentation 2400.0 + Maximum index for augmentation-charges in exchange 2277 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 9046365. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 52584. kBytes + wavefun : 7015695. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 1152.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 24086 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.121 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 4 + + FEWALD: cpu time 0.3572: real time 0.3579 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0517: real time 0.0518 + SETDIJ: cpu time 0.2512: real time 0.2519 + EDDAV: cpu time 26.1213: real time 26.2001 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 26.4256: real time 26.5052 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.6702005E+05 (-0.5167023E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00182518 + eigenvalues EBANDS = 8768.16760845 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -67020.04642578 eV + + energy without entropy = -67020.04460060 energy(sigma->0) = -67020.04551319 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 26.0203: real time 26.0974 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 26.0214: real time 26.0985 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.1195282E+05 (-0.1169350E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00194856 + eigenvalues EBANDS = -3184.64840522 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -78972.86256283 eV + + energy without entropy = -78972.86061427 energy(sigma->0) = -78972.86158855 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 27.0192: real time 27.1007 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 27.0197: real time 27.1013 + + eigenvalue-minimisations : 8695 + total energy-change (2. order) :-0.2834811E+04 (-0.2654739E+04) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6019.46140373 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -81807.67361278 eV + + energy without entropy = -81807.67361278 energy(sigma->0) = -81807.67361278 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 29.8591: real time 29.9456 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 29.8597: real time 29.9463 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.3649006E+03 (-0.3572462E+03) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6384.36201699 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -82172.57422604 eV + + energy without entropy = -82172.57422604 energy(sigma->0) = -82172.57422604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 12.1160: real time 12.1440 + SETDIJ: cpu time 0.4670: real time 0.4681 + EDDAV: cpu time 290.8058: real time 291.6354 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0962: real time 1.0987 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 304.5282: real time 305.3895 + + eigenvalue-minimisations : 10024 + total energy-change (2. order) : 0.8149886E+05 (-0.6540568E+02) + number of electron 1151.9999780 magnetization + augmentation part 394.1255216 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 2663.69854538 + -V(xc)+E(xc) XCENC = 2001.70111127 + PAW double counting = 80981.54612387 -84139.69796555 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5620.05278247 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -673.71445511 eV + + energy without entropy = -673.71445511 energy(sigma->0) = -673.71445511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 12.0852: real time 12.1086 + SETDIJ: cpu time 0.4669: real time 0.4680 + EDDAV: cpu time 294.3424: real time 295.1943 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0657: real time 1.0680 + MIXING: cpu time 0.0430: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 308.0037: real time 308.8825 + + eigenvalue-minimisations : 11752 + total energy-change (2. order) : 0.4977680E+01 (-0.5584713E+01) + number of electron 1151.9999650 magnetization + augmentation part 390.5876593 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36161.40501748 + -exchange EXHF = 2598.41897135 + -V(xc)+E(xc) XCENC = 2009.39890285 + PAW double counting = 82274.21608488 -85462.26657877 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5496.14373500 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -668.73677529 eV + + energy without entropy = -668.73677529 energy(sigma->0) = -668.73677529 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 12.1231: real time 12.1460 + SETDIJ: cpu time 0.4683: real time 0.4696 + EDDAV: cpu time 294.7660: real time 295.7986 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0648: real time 1.0677 + MIXING: cpu time 0.0429: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 308.4657: real time 309.5255 + + eigenvalue-minimisations : 12000 + total energy-change (2. order) : 0.2722311E+01 (-0.2192677E+01) + number of electron 1151.9999570 magnetization + augmentation part 394.3636543 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35985.04594451 + -exchange EXHF = 2574.61048889 + -V(xc)+E(xc) XCENC = 2007.63096494 + PAW double counting = 82773.95315112 -85921.79768900 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5684.41003300 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.01446468 eV + + energy without entropy = -666.01446468 energy(sigma->0) = -666.01446468 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 12.0810: real time 12.1677 + SETDIJ: cpu time 0.4665: real time 0.4676 + EDDAV: cpu time 289.3676: real time 290.1647 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0604: real time 1.0628 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 303.0190: real time 303.9065 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.4503545E+00 (-0.7592697E+00) + number of electron 1151.9999522 magnetization + augmentation part 394.5159024 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.64895181 + -exchange EXHF = 2579.18834318 + -V(xc)+E(xc) XCENC = 2010.09596638 + PAW double counting = 83308.30209442 -86497.74206056 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5637.70480768 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.46481918 eV + + energy without entropy = -666.46481918 energy(sigma->0) = -666.46481918 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 12.0993: real time 12.1419 + SETDIJ: cpu time 0.4655: real time 0.4666 + EDDAV: cpu time 290.7672: real time 291.5756 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0628: real time 1.0652 + MIXING: cpu time 0.0429: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 304.4383: real time 305.2929 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) : 0.4772609E-01 (-0.5084374E-01) + number of electron 1151.9999494 magnetization + augmentation part 393.9799816 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.24756718 + -exchange EXHF = 2575.16708651 + -V(xc)+E(xc) XCENC = 2011.01004377 + PAW double counting = 83656.38942509 -86870.17590004 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5610.60477814 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.41709309 eV + + energy without entropy = -666.41709309 energy(sigma->0) = -666.41709309 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 12.1340: real time 12.1581 + SETDIJ: cpu time 0.4651: real time 0.4661 + EDDAV: cpu time 292.6742: real time 293.5225 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0657: real time 1.0681 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 306.3826: real time 307.2584 + + eigenvalue-minimisations : 11136 + total energy-change (2. order) : 0.5577228E-01 (-0.1758819E-01) + number of electron 1151.9999477 magnetization + augmentation part 394.0273075 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35977.68785644 + -exchange EXHF = 2573.03354782 + -V(xc)+E(xc) XCENC = 2010.91097110 + PAW double counting = 83835.33724260 -87057.06400457 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5619.93581821 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.36132081 eV + + energy without entropy = -666.36132081 energy(sigma->0) = -666.36132081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 12.1473: real time 12.1690 + SETDIJ: cpu time 0.4651: real time 0.4661 + EDDAV: cpu time 292.2814: real time 293.0824 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0638: real time 1.0661 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 306.0012: real time 306.8273 + + eigenvalue-minimisations : 10784 + total energy-change (2. order) : 0.9000110E-02 (-0.4829402E-02) + number of electron 1151.9999467 magnetization + augmentation part 393.9507510 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35972.30051340 + -exchange EXHF = 2573.83343460 + -V(xc)+E(xc) XCENC = 2011.08648095 + PAW double counting = 83947.37245364 -87177.48894998 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.89982340 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35232070 eV + + energy without entropy = -666.35232070 energy(sigma->0) = -666.35232070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 12.1397: real time 12.1744 + SETDIJ: cpu time 0.4656: real time 0.4666 + EDDAV: cpu time 290.5155: real time 291.2884 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0643: real time 1.0665 + MIXING: cpu time 0.0430: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 304.2287: real time 305.0397 + + eigenvalue-minimisations : 10208 + total energy-change (2. order) :-0.8369926E-03 (-0.9864213E-03) + number of electron 1151.9999460 magnetization + augmentation part 393.9315773 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35968.81671750 + -exchange EXHF = 2574.03226655 + -V(xc)+E(xc) XCENC = 2011.19989262 + PAW double counting = 84012.53662027 -87246.81995093 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.52986559 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35315769 eV + + energy without entropy = -666.35315769 energy(sigma->0) = -666.35315769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 12.1903: real time 12.2322 + SETDIJ: cpu time 0.4652: real time 0.4662 + EDDAV: cpu time 291.0072: real time 291.7721 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0624: real time 1.0648 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 304.7686: real time 305.5790 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) :-0.1291438E-02 (-0.2228912E-03) + number of electron 1151.9999457 magnetization + augmentation part 393.9330629 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35967.17359764 + -exchange EXHF = 2574.14451411 + -V(xc)+E(xc) XCENC = 2011.28867501 + PAW double counting = 84051.56674426 -87288.26670446 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5616.95867730 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35444913 eV + + energy without entropy = -666.35444913 energy(sigma->0) = -666.35444913 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 12.0640: real time 12.1038 + SETDIJ: cpu time 0.4651: real time 0.4661 + EDDAV: cpu time 290.3090: real time 291.0921 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0647: real time 1.0669 + MIXING: cpu time 0.0430: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 303.9463: real time 304.7726 + + eigenvalue-minimisations : 10016 + total energy-change (2. order) :-0.1032720E-02 (-0.1167568E-03) + number of electron 1151.9999455 magnetization + augmentation part 393.9280111 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78000058 + -exchange EXHF = 2574.19273851 + -V(xc)+E(xc) XCENC = 2011.36071046 + PAW double counting = 84075.87415045 -87314.17084974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.87682785 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35548185 eV + + energy without entropy = -666.35548185 energy(sigma->0) = -666.35548185 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 12.0639: real time 12.0849 + SETDIJ: cpu time 0.4654: real time 0.4666 + EDDAV: cpu time 287.9886: real time 288.7717 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0636: real time 1.0659 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 301.6252: real time 302.4327 + + eigenvalue-minimisations : 9216 + total energy-change (2. order) :-0.7199414E-03 (-0.6173707E-04) + number of electron 1151.9999453 magnetization + augmentation part 393.9271219 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.60288626 + -exchange EXHF = 2574.17749478 + -V(xc)+E(xc) XCENC = 2011.40344673 + PAW double counting = 84090.64570161 -87329.85184792 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.17270764 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35620179 eV + + energy without entropy = -666.35620179 energy(sigma->0) = -666.35620179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 12.2073: real time 12.2305 + SETDIJ: cpu time 0.4660: real time 0.4670 + EDDAV: cpu time 285.4292: real time 286.1926 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0633: real time 1.0655 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 299.2093: real time 299.9993 + + eigenvalue-minimisations : 8232 + total energy-change (2. order) :-0.4342828E-03 (-0.3292567E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9253691 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.61854947 + -exchange EXHF = 2574.17151345 + -V(xc)+E(xc) XCENC = 2011.43151254 + PAW double counting = 84099.69357442 -87339.47608976 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.60319414 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35663607 eV + + energy without entropy = -666.35663607 energy(sigma->0) = -666.35663607 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 12.2313: real time 12.2525 + SETDIJ: cpu time 0.4658: real time 0.4668 + EDDAV: cpu time 285.5075: real time 286.3243 + DOS: cpu time 0.0011: real time 0.0050 + CHARGE: cpu time 1.0646: real time 1.0692 + MIXING: cpu time 0.0428: real time 0.0429 + -------------------------------------------- + LOOP: cpu time 299.3131: real time 300.1607 + + eigenvalue-minimisations : 8224 + total energy-change (2. order) :-0.2411255E-03 (-0.1639440E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9247268 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.65750999 + -exchange EXHF = 2574.16296946 + -V(xc)+E(xc) XCENC = 2011.44822203 + PAW double counting = 84105.19458861 -87345.32210128 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.22764292 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35687720 eV + + energy without entropy = -666.35687720 energy(sigma->0) = -666.35687720 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 12.0204: real time 12.0453 + SETDIJ: cpu time 0.4714: real time 0.4751 + EDDAV: cpu time 284.3576: real time 285.1656 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0634: real time 1.0656 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 297.9565: real time 298.7956 + + eigenvalue-minimisations : 7752 + total energy-change (2. order) :-0.1280732E-03 (-0.8139734E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9241156 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.72116595 + -exchange EXHF = 2574.15981362 + -V(xc)+E(xc) XCENC = 2011.45889524 + PAW double counting = 84108.55286425 -87348.88706950 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.96493983 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35700527 eV + + energy without entropy = -666.35700527 energy(sigma->0) = -666.35700527 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 12.1672: real time 12.1880 + SETDIJ: cpu time 0.4659: real time 0.4669 + EDDAV: cpu time 283.8231: real time 284.5840 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0645: real time 1.0710 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 297.5640: real time 298.3532 + + eigenvalue-minimisations : 7624 + total energy-change (2. order) :-0.6762110E-04 (-0.4219774E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9238586 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78407404 + -exchange EXHF = 2574.15833201 + -V(xc)+E(xc) XCENC = 2011.46580568 + PAW double counting = 84110.58369062 -87351.04202861 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.78339545 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35707289 eV + + energy without entropy = -666.35707289 energy(sigma->0) = -666.35707289 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 12.2075: real time 12.2289 + SETDIJ: cpu time 0.4661: real time 0.4673 + EDDAV: cpu time 279.2520: real time 279.9967 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0618: real time 1.0641 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 293.0311: real time 293.8006 + + eigenvalue-minimisations : 5712 + total energy-change (2. order) :-0.3486415E-04 (-0.2033898E-05) + number of electron 1151.9999451 magnetization + augmentation part 393.9234534 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.84491338 + -exchange EXHF = 2574.15805205 + -V(xc)+E(xc) XCENC = 2011.47049990 + PAW double counting = 84111.81083679 -87352.34240197 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.65377805 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35710776 eV + + energy without entropy = -666.35710776 energy(sigma->0) = -666.35710776 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 12.1860: real time 12.2339 + SETDIJ: cpu time 0.4665: real time 0.4675 + EDDAV: cpu time 278.1394: real time 278.8672 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.0640: real time 1.0662 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 291.8994: real time 292.6783 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) :-0.1800594E-04 (-0.1280445E-05) + number of electron 1151.9999451 magnetization + augmentation part 393.9233405 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.89575366 + -exchange EXHF = 2574.15811196 + -V(xc)+E(xc) XCENC = 2011.47370747 + PAW double counting = 84112.53323749 -87353.10820230 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.56282362 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35712576 eV + + energy without entropy = -666.35712576 energy(sigma->0) = -666.35712576 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -666.35713525 eV + + energy without entropy= -666.35713525 energy(sigma->0) = -666.35713525 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 12.5902: real time 12.6161 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 5903.8699: real time 5920.4680 + 4ORBIT: cpu time 0.0000: real time 0.0004 + + total amount of memory used by VASP MPI-rank0 10683273. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 67968. kBytes + wavefun : 7015695. kBytes + fock_wrk : 1621524. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 5945.364 + User time (sec): 5930.778 + System time (sec): 14.586 + Elapsed time (sec): 5962.260 + + Maximum memory used (kb): 17864512. + Average memory used (kb): N/A + + Minor page faults: 431043 + Major page faults: 4495 + Voluntary context switches: 109699 diff --git a/VASP/bench1/NLR-results/1GPU_KPAR1/hse.out b/VASP/bench1/NLR-results/1GPU_KPAR1/hse.out new file mode 100644 index 0000000..f90f869 --- /dev/null +++ b/VASP/bench1/NLR-results/1GPU_KPAR1/hse.out @@ -0,0 +1,60 @@ + running 1 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 1 cores, 1 groups + distr: one band on 1 cores, 1 groups + Offloading initialized ... 1 GPUs detected + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex + POSCAR found type information on POSCAR CuInSe + POSCAR found : 3 types and 128 ions + Reading from existing POTCAR + scaLAPACK will be used selectively (only on CPU) + Reading from existing POTCAR + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP + LDA part: xc-table for (Slater+PW92), standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... GRIDC + FFT: planning ... GRID_SOFT + FFT: planning ... 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+-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CuInSe + ISTART = 1 + ENCUT = 600 + ISMEAR = 0 + SIGMA = 0.01 + LMAXMIX = 4 + PREC = accurate + KPAR = 2 + LHFCALC = .TRUE. + PRECFOCK = Normal + AEXX = 0.25 + HFSCREEN = 0.2 + ALGO = Normal + TIME = 0.4 + NKRED = 2 + NELMIN = 3 + EDIFF = 1E-5 + + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE In_d 06Sep2000 + POTCAR: PAW_PBE Se 06Sep2000 + POTCAR: PAW_PBE Cu 05Jan2001 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 1390.9800 eV, 102.2341 Ry + + TITEL = PAW_PBE Cu 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 63.546; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 273.214; ENMIN = 204.910 eV + RCLOC = 1.712 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 516.456 + DEXC = -.008 + RMAX = 2.789 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.302 radius for radial grids + QCUT = -4.481; QGAM = 8.962 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.300 + 2 .000 23 2.300 + 0 .000 23 2.300 + 0 .000 23 2.300 + 1 -.200 23 2.300 + 1 .000 23 2.300 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE In_d 06Sep2000 + VRHFIN =In: s2p1 + LEXCH = PE + EATOM = 1576.8738 eV, 115.8970 Ry + + TITEL = PAW_PBE In_d 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 114.820; ZVAL = 13.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) + ENMAX = 239.218; ENMIN = 179.413 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 449.704 + DEXC = -.003 + RMAX = 2.981 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.630 radius for radial grids + QCUT = -4.193; QGAM = 8.386 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.500 + 2 -.100 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 1 .000 23 2.500 + 1 .000 23 2.500 + 3 -.100 7 2.500 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Se 06Sep2000 + VRHFIN =Se: s2p4 + LEXCH = PE + EATOM = 256.9644 eV, 18.8864 Ry + + TITEL = PAW_PBE Se 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.900 partial core radius + POMASS = 78.960; ZVAL = 6.000 mass and valenz + RCORE = 2.100 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 211.534; ENMIN = 158.651 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 446.842 + DEXC = -.031 + RMAX = 3.170 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.177 radius for radial grids + QCUT = -3.943; QGAM = 7.886 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 2.100 + 0 .000 23 2.100 + 1 .000 23 2.100 + 1 .000 23 2.100 + 2 .000 23 2.100 + 3 -.100 7 2.100 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0021 (will be added to EATOM!!) + PAW_PBE In_d 06Sep2000 : + energy of atom 2 EATOM=-1576.8738 + kinetic energy 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2.56 48 2.56 + 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 + 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 + 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 + 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 + 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 + 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 + 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 + 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 + 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 + 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 + 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 + 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 + 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 + 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 + + LATTYP: Found a simple tetragonal cell. + ALAT = 11.5648002625 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 4 operations are pure point group operations), + and found 16 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 194.2507 + + direct lattice vectors reciprocal lattice vectors + 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 + -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 + 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 + + length of vectors + 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 + + position of ions in fractional coordinates (direct lattice) + 0.750000000 0.250000000 0.500000000 + 0.000000000 0.000000000 0.000000000 + 0.250000000 0.750000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + 0.375000000 0.889999986 0.014999986 + 0.875000000 0.360000014 0.985000014 + 0.110000000 0.125000000 0.485000000 + 0.639999986 0.625000000 0.514999986 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 9 + 3 33 + 4 41 + 5 69 + 6 81 + 7 97 + 8 109 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: KPOINTS + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043234642 0.043234642 0.021516112 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 6 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 2.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 2.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.043235 0.000000 0.000000 2.000000 + 0.043235 0.043235 0.000000 1.000000 + 0.000000 0.000000 0.021516 1.000000 + 0.043235 0.000000 0.021516 2.000000 + 0.043235 0.043235 0.021516 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 0.12500000 1 t-inv F + 0.500000 0.000000 0.000000 0.12500000 2 t-inv F + 0.500000 0.500000 0.000000 0.12500000 3 t-inv F + 0.000000 0.000000 0.500000 0.12500000 4 t-inv F + 0.500000 0.000000 0.500000 0.12500000 5 t-inv F + 0.500000 0.500000 0.500000 0.12500000 6 t-inv F + 0.000000 -0.500000 -0.000000 0.12500000 2 t-inv F + 0.000000 -0.500000 -0.500000 0.12500000 5 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 6 k-points in BZ NKDIM = 8 number of bands NBANDS= 691 + number of dos NEDOS = 301 number of ions NIONS = 128 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 + dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 + dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 + support grid NGXF= 192 NGYF= 192 NGZF= 384 + ions per type = 32 32 64 + NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. + NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. + + SYSTEM = CuInSe + POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z + ENINI = 600.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 4 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 0 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 3 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55114.82 78.96 + Ionic Valenz + ZVAL = 11.00 13.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 1152.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.36E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 24.28 163.86 + Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 + Thomas-Fermi vector in A = 2.312347 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 2 reduce k-point grid by + NKREDY = 2 reduce k-point grid by + NKREDZ = 2 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + AMGGAX = 0.7500 meta-GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + AMGGAC = 1.0000 meta-GGA correlation + ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel + NBANDSGWLOW= 1 first orbital included in HF term + NBLOCK_FOCK= 64 blocking factor in FOCK_ACC + + Parameters of functionals: + PE: + No parameter + + Van der Waals corrections + IVDW = 0 specifies the selected vdW correction + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + Kerker-like mixing scheme + using additional bands 115 + 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0.5000 plane waves: 103728 + k-point 6 : 0.5000 0.5000 0.5000 plane waves: 103688 + + maximum and minimum number of plane-waves per node : 103776 103620 + + maximum number of plane-waves: 103776 + maximum index in each direction: + IXMAX= 23 IYMAX= 23 IZMAX= 46 + IXMIN= -23 IYMIN= -23 IZMIN= -46 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 70; NGY = 70; NGZ =140 + + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.218 (default was 1.005) + energy cutoff for augmentation 2400.0 + for species 2 augmentation radius 1.347 (default was 1.077) + energy cutoff for augmentation 2400.0 + for species 3 augmentation radius 1.152 (default was 1.081) + energy cutoff for augmentation 2400.0 + Maximum index for augmentation-charges in exchange 2277 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 9046365. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 52584. kBytes + wavefun : 7015695. kBytes + + INWAV: cpu time 0.0001: real time 0.0004 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 1152.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 24086 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.121 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 4 + + FEWALD: cpu time 0.3568: real time 0.3573 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0581: real time 0.0583 + SETDIJ: cpu time 0.1959: real time 0.1964 + EDDAV: cpu time 19.3463: real time 19.4049 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 19.6014: real time 19.6607 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.6702005E+05 (-0.5167023E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00182518 + eigenvalues EBANDS = 8768.16760845 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -67020.04642578 eV + + energy without entropy = -67020.04460060 energy(sigma->0) = -67020.04551319 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 13.1757: real time 13.2045 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 13.1765: real time 13.2053 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.1195282E+05 (-0.1169350E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00194856 + eigenvalues EBANDS = -3184.64840522 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -78972.86256283 eV + + energy without entropy = -78972.86061427 energy(sigma->0) = -78972.86158855 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 13.6890: real time 13.7200 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 13.6894: real time 13.7204 + + eigenvalue-minimisations : 8695 + total energy-change (2. order) :-0.2834811E+04 (-0.2654739E+04) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6019.46140373 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -81807.67361278 eV + + energy without entropy = -81807.67361278 energy(sigma->0) = -81807.67361278 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 15.0798: real time 15.1236 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 15.0803: real time 15.1240 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.3649006E+03 (-0.3572462E+03) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6384.36201699 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -82172.57422604 eV + + energy without entropy = -82172.57422604 energy(sigma->0) = -82172.57422604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 12.1005: real time 12.1191 + SETDIJ: cpu time 0.4948: real time 0.4959 + EDDAV: cpu time 146.1992: real time 146.5671 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7338: real time 0.7351 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 159.5713: real time 159.9603 + + eigenvalue-minimisations : 10024 + total energy-change (2. order) : 0.8149886E+05 (-0.6540568E+02) + number of electron 1151.9999780 magnetization + augmentation part 394.1255216 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 2663.69854538 + -V(xc)+E(xc) XCENC = 2001.70111127 + PAW double counting = 80981.54612387 -84139.69796555 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5620.05278248 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -673.71445513 eV + + energy without entropy = -673.71445513 energy(sigma->0) = -673.71445513 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 12.1201: real time 12.1394 + SETDIJ: cpu time 0.3535: real time 0.3542 + EDDAV: cpu time 147.4651: real time 147.9485 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.7059: real time 0.7076 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 160.6879: real time 161.1931 + + eigenvalue-minimisations : 11752 + total energy-change (2. order) : 0.4977680E+01 (-0.5584713E+01) + number of electron 1151.9999650 magnetization + augmentation part 390.5876592 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36161.40501768 + -exchange EXHF = 2598.41897137 + -V(xc)+E(xc) XCENC = 2009.39890285 + PAW double counting = 82274.21608499 -85462.26657896 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5496.14373477 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -668.73677530 eV + + energy without entropy = -668.73677530 energy(sigma->0) = -668.73677530 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 12.0615: real time 12.0824 + SETDIJ: cpu time 0.3827: real time 0.3835 + EDDAV: cpu time 147.7755: real time 148.2779 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7015: real time 0.7031 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 160.9645: real time 161.4903 + + eigenvalue-minimisations : 12000 + total energy-change (2. order) : 0.2722311E+01 (-0.2192677E+01) + number of electron 1151.9999570 magnetization + augmentation part 394.3636543 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35985.04594358 + -exchange EXHF = 2574.61048880 + -V(xc)+E(xc) XCENC = 2007.63096491 + PAW double counting = 82773.95315148 -85921.79768936 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5684.41003382 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.01446469 eV + + energy without entropy = -666.01446469 energy(sigma->0) = -666.01446469 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 12.0062: real time 12.0568 + SETDIJ: cpu time 0.4579: real time 0.4588 + EDDAV: cpu time 144.9714: real time 145.4378 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7042: real time 0.7062 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 158.1830: real time 158.7032 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.4503545E+00 (-0.7592697E+00) + number of electron 1151.9999522 magnetization + augmentation part 394.5159024 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.64894965 + -exchange EXHF = 2579.18834305 + -V(xc)+E(xc) XCENC = 2010.09596631 + PAW double counting = 83308.30209326 -86497.74205925 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5637.70480979 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.46481919 eV + + energy without entropy = -666.46481919 energy(sigma->0) = -666.46481919 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 12.1398: real time 12.1907 + SETDIJ: cpu time 0.4597: real time 0.4606 + EDDAV: cpu time 145.8349: real time 146.3294 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7006: real time 0.7022 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 159.1783: real time 159.7263 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) : 0.4772609E-01 (-0.5084374E-01) + number of electron 1151.9999494 magnetization + augmentation part 393.9799817 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.24756644 + -exchange EXHF = 2575.16708655 + -V(xc)+E(xc) XCENC = 2011.01004375 + PAW double counting = 83656.38942520 -86870.17590003 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5610.60477902 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.41709309 eV + + energy without entropy = -666.41709309 energy(sigma->0) = -666.41709309 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 12.1429: real time 12.1635 + SETDIJ: cpu time 0.3529: real time 0.3537 + EDDAV: cpu time 146.7865: real time 147.2948 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.6991: real time 0.7006 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 160.0248: real time 160.5561 + + eigenvalue-minimisations : 11136 + total energy-change (2. order) : 0.5577228E-01 (-0.1758818E-01) + number of electron 1151.9999477 magnetization + augmentation part 394.0273075 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35977.68785667 + -exchange EXHF = 2573.03354788 + -V(xc)+E(xc) XCENC = 2010.91097110 + PAW double counting = 83835.33724359 -87057.06400575 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5619.93581785 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.36132081 eV + + energy without entropy = -666.36132081 energy(sigma->0) = -666.36132081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 12.1522: real time 12.1739 + SETDIJ: cpu time 0.4437: real time 0.4445 + EDDAV: cpu time 146.3490: real time 146.8475 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.6975: real time 0.6989 + MIXING: cpu time 0.0429: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 159.6858: real time 160.2083 + + eigenvalue-minimisations : 10784 + total energy-change (2. order) : 0.9000110E-02 (-0.4829402E-02) + number of electron 1151.9999467 magnetization + augmentation part 393.9507510 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35972.30051276 + -exchange EXHF = 2573.83343454 + -V(xc)+E(xc) XCENC = 2011.08648093 + PAW double counting = 83947.37245322 -87177.48894919 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.89982433 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35232070 eV + + energy without entropy = -666.35232070 energy(sigma->0) = -666.35232070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 12.1298: real time 12.1837 + SETDIJ: cpu time 0.4991: real time 0.5001 + EDDAV: cpu time 145.5770: real time 146.0547 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.6962: real time 0.6974 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 158.9455: real time 159.4793 + + eigenvalue-minimisations : 10208 + total energy-change (2. order) :-0.8369922E-03 (-0.9864212E-03) + number of electron 1151.9999460 magnetization + augmentation part 393.9315773 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35968.81671785 + -exchange EXHF = 2574.03226661 + -V(xc)+E(xc) XCENC = 2011.19989263 + PAW double counting = 84012.53662103 -87246.81995187 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.52986513 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35315769 eV + + energy without entropy = -666.35315769 energy(sigma->0) = -666.35315769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 12.2767: real time 12.2947 + SETDIJ: cpu time 0.3536: real time 0.3543 + EDDAV: cpu time 145.7433: real time 146.1946 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.6964: real time 0.6978 + MIXING: cpu time 0.0430: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 159.1133: real time 159.5849 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) :-0.1291438E-02 (-0.2228916E-03) + number of electron 1151.9999457 magnetization + augmentation part 393.9330629 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35967.17359813 + -exchange EXHF = 2574.14451412 + -V(xc)+E(xc) XCENC = 2011.28867502 + PAW double counting = 84051.56674536 -87288.26670583 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5616.95867657 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35444913 eV + + energy without entropy = -666.35444913 energy(sigma->0) = -666.35444913 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 12.2322: real time 12.2513 + SETDIJ: cpu time 0.3530: real time 0.3537 + EDDAV: cpu time 145.5016: real time 145.8457 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7035: real time 0.7051 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 158.8336: real time 159.1993 + + eigenvalue-minimisations : 10016 + total energy-change (2. order) :-0.1032720E-02 (-0.1167569E-03) + number of electron 1151.9999455 magnetization + augmentation part 393.9280111 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78000035 + -exchange EXHF = 2574.19273846 + -V(xc)+E(xc) XCENC = 2011.36071045 + PAW double counting = 84075.87415038 -87314.17084959 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.87682809 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35548185 eV + + energy without entropy = -666.35548185 energy(sigma->0) = -666.35548185 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 12.0876: real time 12.1059 + SETDIJ: cpu time 0.4483: real time 0.4492 + EDDAV: cpu time 144.6598: real time 144.9057 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7028: real time 0.7040 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 157.9419: real time 158.2083 + + eigenvalue-minimisations : 9216 + total energy-change (2. order) :-0.7199413E-03 (-0.6173717E-04) + number of electron 1151.9999453 magnetization + augmentation part 393.9271219 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.60288647 + -exchange EXHF = 2574.17749482 + -V(xc)+E(xc) XCENC = 2011.40344674 + PAW double counting = 84090.64570196 -87329.85184845 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.17270728 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35620179 eV + + energy without entropy = -666.35620179 energy(sigma->0) = -666.35620179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 12.1914: real time 12.2105 + SETDIJ: cpu time 0.3528: real time 0.3536 + EDDAV: cpu time 143.3846: real time 143.6231 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7026: real time 0.7040 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 156.6747: real time 156.9345 + + eigenvalue-minimisations : 8232 + total energy-change (2. order) :-0.4342829E-03 (-0.3292571E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9253691 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.61854937 + -exchange EXHF = 2574.17151343 + -V(xc)+E(xc) XCENC = 2011.43151254 + PAW double counting = 84099.69357428 -87339.47608962 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.60319422 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35663607 eV + + energy without entropy = -666.35663607 energy(sigma->0) = -666.35663607 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 12.2582: real time 12.2770 + SETDIJ: cpu time 0.3524: real time 0.3530 + EDDAV: cpu time 143.2844: real time 143.5227 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7022: real time 0.7036 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 156.6405: real time 156.8996 + + eigenvalue-minimisations : 8224 + total energy-change (2. order) :-0.2411254E-03 (-0.1639441E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9247268 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.65750994 + -exchange EXHF = 2574.16296946 + -V(xc)+E(xc) XCENC = 2011.44822203 + PAW double counting = 84105.19458849 -87345.32210120 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.22764294 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35687720 eV + + energy without entropy = -666.35687720 energy(sigma->0) = -666.35687720 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 12.1123: real time 12.1309 + SETDIJ: cpu time 0.3528: real time 0.3536 + EDDAV: cpu time 142.6171: real time 142.8594 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7136: real time 0.7149 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 155.8391: real time 156.1024 + + eigenvalue-minimisations : 7752 + total energy-change (2. order) :-0.1280732E-03 (-0.8139737E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9241156 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.72116599 + -exchange EXHF = 2574.15981363 + -V(xc)+E(xc) XCENC = 2011.45889524 + PAW double counting = 84108.55286424 -87348.88706952 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.96493977 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35700527 eV + + energy without entropy = -666.35700527 energy(sigma->0) = -666.35700527 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 12.2539: real time 12.2728 + SETDIJ: cpu time 0.3526: real time 0.3534 + EDDAV: cpu time 142.5820: real time 142.8185 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.6983: real time 0.6997 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 155.9300: real time 156.1878 + + eigenvalue-minimisations : 7624 + total energy-change (2. order) :-0.6762100E-04 (-0.4219772E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9238586 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78407392 + -exchange EXHF = 2574.15833200 + -V(xc)+E(xc) XCENC = 2011.46580568 + PAW double counting = 84110.58369046 -87351.04202847 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.78339554 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35707289 eV + + energy without entropy = -666.35707289 energy(sigma->0) = -666.35707289 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.65377804 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35710776 eV + + energy without entropy = -666.35710776 energy(sigma->0) = -666.35710776 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 12.1526: real time 12.1705 + SETDIJ: cpu time 0.3978: real time 0.3987 + EDDAV: cpu time 139.4216: real time 139.7640 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.7023: real time 0.7037 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 152.7176: real time 153.0803 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) :-0.1800602E-04 (-0.1280443E-05) + number of electron 1151.9999451 magnetization + augmentation part 393.9233405 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.89575361 + -exchange EXHF = 2574.15811195 + -V(xc)+E(xc) XCENC = 2011.47370747 + PAW double counting = 84112.53323744 -87353.10820225 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.56282366 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35712576 eV + + energy without entropy = -666.35712576 energy(sigma->0) = -666.35712576 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -666.35713525 eV + + energy without entropy= -666.35713525 energy(sigma->0) = -666.35713525 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 12.4679: real time 12.5343 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 3106.7349: real time 3115.2280 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 10683273. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 67968. kBytes + wavefun : 7015695. kBytes + fock_wrk : 1621524. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 3149.803 + User time (sec): 3132.807 + System time (sec): 16.996 + Elapsed time (sec): 3159.178 + + Maximum memory used (kb): 17876928. + Average memory used (kb): N/A + + Minor page faults: 413035 + Major page faults: 5318 + Voluntary context switches: 59417 diff --git a/VASP/bench1/NLR-results/2GPU_KPAR2/hse.out b/VASP/bench1/NLR-results/2GPU_KPAR2/hse.out new file mode 100644 index 0000000..31ebe1e --- /dev/null +++ b/VASP/bench1/NLR-results/2GPU_KPAR2/hse.out @@ -0,0 +1,65 @@ + running 2 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 1 cores, 2 groups + distr: one band on 1 cores, 1 groups + Offloading initialized ... 2 GPUs detected + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex + POSCAR found type information on POSCAR CuInSe + POSCAR found : 3 types and 128 ions + Reading from existing POTCAR + scaLAPACK will be used selectively (only on CPU) + Reading from existing POTCAR + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + +Warning: ieee_invalid is signaling +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP + LDA part: xc-table for (Slater+PW92), standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... GRIDC + FFT: planning ... GRID_SOFT + FFT: planning ... GRID + WAVECAR not read + WARNING: random wavefunctions but no delay for mixing, default for NELMDL + entering main loop + N E dE d eps ncg rms rms(c) +DAV: 1 -0.670200464258E+05 -0.67020E+05 -0.51670E+05 8292 0.213E+03 +DAV: 2 -0.789728625628E+05 -0.11953E+05 -0.11693E+05 8292 0.577E+02 +DAV: 3 -0.818076736128E+05 -0.28348E+04 -0.26547E+04 8695 0.245E+02 +DAV: 4 -0.821725742260E+05 -0.36490E+03 -0.35725E+03 9832 0.824E+01 +DAV: 5 -0.673714455126E+03 0.81499E+05 -0.65406E+02 10024 0.864E+01 0.194E+01 +DAV: 6 -0.668736775298E+03 0.49777E+01 -0.55847E+01 11752 0.189E+01 0.126E+01 +DAV: 7 -0.666014464687E+03 0.27223E+01 -0.21927E+01 12000 0.171E+01 0.605E+00 +DAV: 8 -0.666464819185E+03 -0.45035E+00 -0.75927E+00 9832 0.430E+00 0.382E+00 +DAV: 9 -0.666417093091E+03 0.47726E-01 -0.50844E-01 10360 0.199E+00 0.253E+00 +DAV: 10 -0.666361320807E+03 0.55772E-01 -0.17588E-01 11136 0.114E+00 0.142E+00 +DAV: 11 -0.666352320698E+03 0.90001E-02 -0.48294E-02 10784 0.360E-01 0.819E-01 +DAV: 12 -0.666353157690E+03 -0.83699E-03 -0.98642E-03 10208 0.159E-01 0.490E-01 +DAV: 13 -0.666354449128E+03 -0.12914E-02 -0.22289E-03 10360 0.109E-01 0.298E-01 +DAV: 14 -0.666355481847E+03 -0.10327E-02 -0.11676E-03 10016 0.920E-02 0.186E-01 +DAV: 15 -0.666356201789E+03 -0.71994E-03 -0.61737E-04 9216 0.743E-02 0.116E-01 +DAV: 16 -0.666356636072E+03 -0.43428E-03 -0.32926E-04 8232 0.546E-02 0.741E-02 +DAV: 17 -0.666356877197E+03 -0.24113E-03 -0.16394E-04 8224 0.422E-02 0.477E-02 +DAV: 18 -0.666357005270E+03 -0.12807E-03 -0.81397E-05 7752 0.313E-02 0.310E-02 +DAV: 19 -0.666357072891E+03 -0.67621E-04 -0.42198E-05 7624 0.229E-02 0.203E-02 +DAV: 20 -0.666357107756E+03 -0.34864E-04 -0.20339E-05 5712 0.169E-02 0.134E-02 +DAV: 21 -0.666357125762E+03 -0.18006E-04 -0.12804E-05 5264 0.137E-02 0.900E-03 +DAV: 22 -0.666357135248E+03 -0.94864E-05 -0.90453E-06 5016 0.122E-02 + 1 F= -.66635714E+03 E0= -.66635714E+03 d E =-.571184E-14 + writing wavefunctions diff --git a/VASP/bench1/NLR-results/2GPU_KPAR2/job.slurm b/VASP/bench1/NLR-results/2GPU_KPAR2/job.slurm new file mode 100644 index 0000000..6b1b817 --- /dev/null +++ b/VASP/bench1/NLR-results/2GPU_KPAR2/job.slurm @@ -0,0 +1,19 @@ +#!/bin/bash +#SBATCH --reservation=esif4bench +#SBATCH --account=hpcapps +#SBATCH --nodes=1 +#SBATCH --gpus=2 +#SBATCH --ntasks-per-node=2 +#SBATCH --cpus-per-task=1 +#SBATCH --time=12:00:00 +#SBATCH --job-name=vasp-bench1 +#SBATCH --mem=170G + +export MPICH_GPU_SUPPORT_ENABLED=1 + +module load vasp/6.5.1 +module list &> mlist + +#HSE +time srun vasp_std |& tee hse.out + diff --git a/VASP/bench1/NLR-results/2GPU_KPAR2/vasprun.xml b/VASP/bench1/NLR-results/2GPU_KPAR2/vasprun.xml new file mode 100644 index 0000000..d759dac --- /dev/null +++ b/VASP/bench1/NLR-results/2GPU_KPAR2/vasprun.xml @@ -0,0 +1,5860 @@ + + + + vasp + 6.5.1 + 10Mar25 (build Sep 17 2025 13:25:28) complex parallel + LinuxNV + 2026 02 13 + 15:30:23 + + + CuInSe + 1 + accurate + Normal + 3 + 0.00001000 + 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+-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CuInSe + ISTART = 1 + ENCUT = 600 + ISMEAR = 0 + SIGMA = 0.01 + LMAXMIX = 4 + PREC = accurate + KPAR = 3 + LHFCALC = .TRUE. + PRECFOCK = Normal + AEXX = 0.25 + HFSCREEN = 0.2 + ALGO = Normal + TIME = 0.4 + NKRED = 2 + NELMIN = 3 + EDIFF = 1E-5 + + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE In_d 06Sep2000 + POTCAR: PAW_PBE Se 06Sep2000 + POTCAR: PAW_PBE Cu 05Jan2001 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 1390.9800 eV, 102.2341 Ry + + TITEL = PAW_PBE Cu 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 63.546; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 273.214; ENMIN = 204.910 eV + RCLOC = 1.712 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 516.456 + DEXC = -.008 + RMAX = 2.789 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.302 radius for radial grids + QCUT = -4.481; QGAM = 8.962 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.300 + 2 .000 23 2.300 + 0 .000 23 2.300 + 0 .000 23 2.300 + 1 -.200 23 2.300 + 1 .000 23 2.300 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE In_d 06Sep2000 + VRHFIN =In: s2p1 + LEXCH = PE + EATOM = 1576.8738 eV, 115.8970 Ry + + TITEL = PAW_PBE In_d 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 114.820; ZVAL = 13.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) + ENMAX = 239.218; ENMIN = 179.413 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 449.704 + DEXC = -.003 + RMAX = 2.981 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.630 radius for radial grids + QCUT = -4.193; QGAM = 8.386 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.500 + 2 -.100 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 1 .000 23 2.500 + 1 .000 23 2.500 + 3 -.100 7 2.500 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Se 06Sep2000 + VRHFIN =Se: s2p4 + LEXCH = PE + EATOM = 256.9644 eV, 18.8864 Ry + + TITEL = PAW_PBE Se 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.900 partial core radius + POMASS = 78.960; ZVAL = 6.000 mass and valenz + RCORE = 2.100 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 211.534; ENMIN = 158.651 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 446.842 + DEXC = -.031 + RMAX = 3.170 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.177 radius for radial grids + QCUT = -3.943; QGAM = 7.886 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 2.100 + 0 .000 23 2.100 + 1 .000 23 2.100 + 1 .000 23 2.100 + 2 .000 23 2.100 + 3 -.100 7 2.100 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0021 (will be added to EATOM!!) + PAW_PBE In_d 06Sep2000 : + energy of atom 2 EATOM=-1576.8738 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE Se 06Sep2000 : + energy of atom 3 EATOM= -256.9644 + kinetic energy error for atom= 0.0006 (will be added to EATOM!!) + + + POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 + positions in direct lattice + No initial velocities read in + + + exchange-correlation table for PE + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 + 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 + 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 + 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 + 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 + 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 + 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 + 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 + 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 + 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 + 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 + 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 + 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 + 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 + 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 + 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 + 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 + 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 + 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 + 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 + 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 + 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 + 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 + 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 + 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 + 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 + 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 + 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 + 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 + 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 + 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 + 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 + 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 + 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 + 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 + 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 + 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 + 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 + 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 + 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 + 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 + 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 + 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 + 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 + 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 + 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 + 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 + 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 + 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 + 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 + 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 + 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 + 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 + 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 + 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 + 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 + 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 + 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 + 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 + 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 + 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 + 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 + 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 + 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 + 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 + 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 + 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 + 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 + 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 + 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 + 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 + 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 + 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 + 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 + 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 + 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 + 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 + 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 + 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 + 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 + 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 + 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 + 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 + 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 + 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 + 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 + 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 + 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 + 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 + 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 + 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 + 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 + 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 + 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 + 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 + 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 + 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 + 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 + 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 + 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 + 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 + 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 + 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 + 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 + 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 + 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 + 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 + 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 + 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 + 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 + 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 + 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 + 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 + 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 + 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 + 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 + 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 + 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 + 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 + 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 + 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 + 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 + 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 + 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 + 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 + 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 + 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 + 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 + + LATTYP: Found a simple tetragonal cell. + ALAT = 11.5648002625 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 4 operations are pure point group operations), + and found 16 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 194.2507 + + direct lattice vectors reciprocal lattice vectors + 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 + -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 + 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 + + length of vectors + 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 + + position of ions in fractional coordinates (direct lattice) + 0.750000000 0.250000000 0.500000000 + 0.000000000 0.000000000 0.000000000 + 0.250000000 0.750000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + 0.375000000 0.889999986 0.014999986 + 0.875000000 0.360000014 0.985000014 + 0.110000000 0.125000000 0.485000000 + 0.639999986 0.625000000 0.514999986 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 9 + 3 33 + 4 41 + 5 69 + 6 81 + 7 97 + 8 109 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: KPOINTS + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043234642 0.043234642 0.021516112 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 6 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 2.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 2.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.043235 0.000000 0.000000 2.000000 + 0.043235 0.043235 0.000000 1.000000 + 0.000000 0.000000 0.021516 1.000000 + 0.043235 0.000000 0.021516 2.000000 + 0.043235 0.043235 0.021516 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 0.12500000 1 t-inv F + 0.500000 0.000000 0.000000 0.12500000 2 t-inv F + 0.500000 0.500000 0.000000 0.12500000 3 t-inv F + 0.000000 0.000000 0.500000 0.12500000 4 t-inv F + 0.500000 0.000000 0.500000 0.12500000 5 t-inv F + 0.500000 0.500000 0.500000 0.12500000 6 t-inv F + 0.000000 -0.500000 -0.000000 0.12500000 2 t-inv F + 0.000000 -0.500000 -0.500000 0.12500000 5 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 6 k-points in BZ NKDIM = 8 number of bands NBANDS= 691 + number of dos NEDOS = 301 number of ions NIONS = 128 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 + dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 + dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 + support grid NGXF= 192 NGYF= 192 NGZF= 384 + ions per type = 32 32 64 + NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. + NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. + + SYSTEM = CuInSe + POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z + ENINI = 600.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 4 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 0 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 3 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55114.82 78.96 + Ionic Valenz + ZVAL = 11.00 13.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 1152.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.36E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 24.28 163.86 + Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 + Thomas-Fermi vector in A = 2.312347 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 2 reduce k-point grid by + NKREDY = 2 reduce k-point grid by + NKREDZ = 2 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + AMGGAX = 0.7500 meta-GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + AMGGAC = 1.0000 meta-GGA correlation + ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel + NBANDSGWLOW= 1 first orbital included in HF term + NBLOCK_FOCK= 64 blocking factor in FOCK_ACC + + Parameters of functionals: + PE: + No parameter + + Van der Waals corrections + IVDW = 0 specifies the selected vdW correction + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + Kerker-like mixing scheme + using additional bands 115 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.01 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 600.00 + volume of cell : 3108.01 + direct lattice vectors reciprocal lattice vectors + 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 0.000000000 + 0.000000000 11.564800263 0.000000000 0.000000000 0.086469284 0.000000000 + 0.000000000 0.000000000 23.238399506 0.000000000 0.000000000 0.043032223 + + length of vectors + 11.564800263 11.564800263 23.238399506 0.086469284 0.086469284 0.043032223 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS + 0.00000000 0.00000000 0.00000000 0.125 + 0.04323464 0.00000000 0.00000000 0.250 + 0.04323464 0.04323464 0.00000000 0.125 + 0.00000000 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10.11920023 1.45239997 + 10.20593615 10.11920023 13.07159972 + 4.25006418 4.33680010 7.26199985 + 4.25006418 4.33680010 18.88119960 + 4.25006418 10.11920023 7.26199985 + 4.25006418 10.11920023 18.88119960 + 10.03246431 4.33680010 7.26199985 + 10.03246431 4.33680010 18.88119960 + 10.03246431 10.11920023 7.26199985 + 10.03246431 10.11920023 18.88119960 + 1.53233595 1.44560003 7.26199985 + 1.53233595 1.44560003 18.88119960 + 1.53233595 7.22800016 7.26199985 + 1.53233595 7.22800016 18.88119960 + 7.31473609 1.44560003 7.26199985 + 7.31473609 1.44560003 18.88119960 + 7.31473609 7.22800016 7.26199985 + 7.31473609 7.22800016 18.88119960 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 103737 + k-point 2 : 0.5000 0.0000 0.0000 plane waves: 103746 + k-point 3 : 0.5000 0.5000 0.0000 plane waves: 103776 + k-point 4 : 0.0000 0.0000 0.5000 plane waves: 103620 + k-point 5 : 0.5000 0.0000 0.5000 plane waves: 103728 + k-point 6 : 0.5000 0.5000 0.5000 plane waves: 103688 + + maximum and minimum number of plane-waves per node : 103776 103620 + + maximum number of plane-waves: 103776 + maximum index in each direction: + IXMAX= 23 IYMAX= 23 IZMAX= 46 + IXMIN= -23 IYMIN= -23 IZMIN= -46 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 70; NGY = 70; NGZ =140 + + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.218 (default was 1.005) + energy cutoff for augmentation 2400.0 + for species 2 augmentation radius 1.347 (default was 1.077) + energy cutoff for augmentation 2400.0 + for species 3 augmentation radius 1.152 (default was 1.081) + energy cutoff for augmentation 2400.0 + Maximum index for augmentation-charges in exchange 2277 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 9046365. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 52584. kBytes + wavefun : 7015695. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 1152.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 24086 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.121 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 4 + + FEWALD: cpu time 0.3588: real time 0.3596 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0526: real time 0.0528 + SETDIJ: cpu time 0.1792: real time 0.1797 + EDDAV: cpu time 21.3128: real time 21.5176 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 21.5459: real time 21.7513 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.6702005E+05 (-0.5167023E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00182518 + eigenvalues EBANDS = 8768.16760845 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -67020.04642578 eV + + energy without entropy = -67020.04460060 energy(sigma->0) = -67020.04551319 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 8.8147: real time 8.8454 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 8.8156: real time 8.8463 + + eigenvalue-minimisations : 8292 + total energy-change (2. order) :-0.1195282E+05 (-0.1169350E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00194856 + eigenvalues EBANDS = -3184.64840522 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -78972.86256283 eV + + energy without entropy = -78972.86061427 energy(sigma->0) = -78972.86158855 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 9.1325: real time 9.2176 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 9.1330: real time 9.2181 + + eigenvalue-minimisations : 8695 + total energy-change (2. order) :-0.2834811E+04 (-0.2654739E+04) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6019.46140373 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -81807.67361278 eV + + energy without entropy = -81807.67361278 energy(sigma->0) = -81807.67361278 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 10.1119: real time 10.1477 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 10.1125: real time 10.1483 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.3649006E+03 (-0.3572462E+03) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6384.36201699 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -82172.57422604 eV + + energy without entropy = -82172.57422604 energy(sigma->0) = -82172.57422604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 12.1386: real time 12.1759 + SETDIJ: cpu time 0.3170: real time 0.3179 + EDDAV: cpu time 97.5103: real time 98.1215 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.6281: real time 0.6298 + MIXING: cpu time 0.0429: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 110.6371: real time 111.2884 + + eigenvalue-minimisations : 10024 + total energy-change (2. order) : 0.8149886E+05 (-0.6540568E+02) + number of electron 1151.9999780 magnetization + augmentation part 394.1255216 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 2663.69854538 + -V(xc)+E(xc) XCENC = 2001.70111127 + PAW double counting = 80981.54612387 -84139.69796555 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5620.05278247 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -673.71445512 eV + + energy without entropy = -673.71445512 energy(sigma->0) = -673.71445512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 12.2945: real time 12.3241 + SETDIJ: cpu time 0.3139: real time 0.3147 + EDDAV: cpu time 98.2358: real time 98.8399 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.5860: real time 0.6092 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 111.4737: real time 112.1315 + + eigenvalue-minimisations : 11752 + total energy-change (2. order) : 0.4977680E+01 (-0.5584713E+01) + number of electron 1151.9999650 magnetization + augmentation part 390.5876593 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36161.40501742 + -exchange EXHF = 2598.41897135 + -V(xc)+E(xc) XCENC = 2009.39890285 + PAW double counting = 82274.21608502 -85462.26657888 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5496.14373511 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -668.73677530 eV + + energy without entropy = -668.73677530 energy(sigma->0) = -668.73677530 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 12.1260: real time 12.2604 + SETDIJ: cpu time 0.3165: real time 0.3174 + EDDAV: cpu time 98.2158: real time 98.9123 + DOS: cpu time 0.0006: real time 0.0005 + CHARGE: cpu time 0.5945: real time 0.5963 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 111.2962: real time 112.1300 + + eigenvalue-minimisations : 12000 + total energy-change (2. order) : 0.2722311E+01 (-0.2192677E+01) + number of electron 1151.9999570 magnetization + augmentation part 394.3636543 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35985.04594401 + -exchange EXHF = 2574.61048885 + -V(xc)+E(xc) XCENC = 2007.63096492 + PAW double counting = 82773.95315296 -85921.79769075 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5684.41003355 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.01446470 eV + + energy without entropy = -666.01446470 energy(sigma->0) = -666.01446470 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 12.2510: real time 12.3354 + SETDIJ: cpu time 0.3139: real time 0.3155 + EDDAV: cpu time 96.3872: real time 97.0988 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.5970: real time 0.5987 + MIXING: cpu time 0.0429: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 109.5925: real time 110.3921 + + eigenvalue-minimisations : 9832 + total energy-change (2. order) :-0.4503545E+00 (-0.7592697E+00) + number of electron 1151.9999522 magnetization + augmentation part 394.5159024 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.64895018 + -exchange EXHF = 2579.18834309 + -V(xc)+E(xc) XCENC = 2010.09596633 + PAW double counting = 83308.30209472 -86497.74206074 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5637.70480930 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.46481918 eV + + energy without entropy = -666.46481918 energy(sigma->0) = -666.46481918 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 12.3154: real time 12.3502 + SETDIJ: cpu time 0.3142: real time 0.3151 + EDDAV: cpu time 96.8363: real time 97.5164 + DOS: cpu time 0.0006: real time 0.0005 + CHARGE: cpu time 0.6004: real time 0.6023 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 110.1098: real time 110.8275 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) : 0.4772609E-01 (-0.5084375E-01) + number of electron 1151.9999494 magnetization + augmentation part 393.9799817 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.24756715 + -exchange EXHF = 2575.16708659 + -V(xc)+E(xc) XCENC = 2011.01004377 + PAW double counting = 83656.38942686 -86870.17590181 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5610.60477825 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.41709309 eV + + energy without entropy = -666.41709309 energy(sigma->0) = -666.41709309 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 12.0700: real time 12.1927 + SETDIJ: cpu time 0.4732: real time 0.4747 + EDDAV: cpu time 97.4653: real time 98.1542 + DOS: cpu time 0.0006: real time 0.0005 + CHARGE: cpu time 0.5968: real time 0.5987 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 110.6487: real time 111.4639 + + eigenvalue-minimisations : 11136 + total energy-change (2. order) : 0.5577228E-01 (-0.1758818E-01) + number of electron 1151.9999477 magnetization + augmentation part 394.0273075 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35977.68785761 + -exchange EXHF = 2573.03354792 + -V(xc)+E(xc) XCENC = 2010.91097114 + PAW double counting = 83835.33724552 -87057.06400799 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5619.93581669 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.36132081 eV + + energy without entropy = -666.36132081 energy(sigma->0) = -666.36132081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 12.1973: real time 12.3142 + SETDIJ: cpu time 0.3142: real time 0.3151 + EDDAV: cpu time 97.2216: real time 97.8930 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.5942: real time 0.5960 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 110.3708: real time 111.1619 + + eigenvalue-minimisations : 10784 + total energy-change (2. order) : 0.9000109E-02 (-0.4829402E-02) + number of electron 1151.9999467 magnetization + augmentation part 393.9507510 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35972.30051200 + -exchange EXHF = 2573.83343443 + -V(xc)+E(xc) XCENC = 2011.08648090 + PAW double counting = 83947.37245268 -87177.48894810 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.89982550 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35232070 eV + + energy without entropy = -666.35232070 energy(sigma->0) = -666.35232070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 12.2922: real time 12.3258 + SETDIJ: cpu time 0.3139: real time 0.3149 + EDDAV: cpu time 96.6272: real time 97.4038 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.5928: real time 0.5945 + MIXING: cpu time 0.0429: real time 0.0432 + -------------------------------------------- + LOOP: cpu time 109.8695: real time 110.6828 + + eigenvalue-minimisations : 10208 + total energy-change (2. order) :-0.8369916E-03 (-0.9864212E-03) + number of electron 1151.9999460 magnetization + augmentation part 393.9315774 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35968.81671858 + -exchange EXHF = 2574.03226671 + -V(xc)+E(xc) XCENC = 2011.19989265 + PAW double counting = 84012.53662226 -87246.81995346 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.52986416 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35315769 eV + + energy without entropy = -666.35315769 energy(sigma->0) = -666.35315769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 12.2415: real time 12.2758 + SETDIJ: cpu time 0.3144: real time 0.3152 + EDDAV: cpu time 96.8081: real time 97.5002 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.5951: real time 0.5969 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 110.0025: real time 110.7317 + + eigenvalue-minimisations : 10360 + total energy-change (2. order) :-0.1291438E-02 (-0.2228922E-03) + number of electron 1151.9999457 magnetization + augmentation part 393.9330629 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35967.17359859 + -exchange EXHF = 2574.14451410 + -V(xc)+E(xc) XCENC = 2011.28867504 + PAW double counting = 84051.56674653 -87288.26670723 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5616.95867587 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35444913 eV + + energy without entropy = -666.35444913 energy(sigma->0) = -666.35444913 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 12.2062: real time 12.3397 + SETDIJ: cpu time 0.3139: real time 0.3146 + EDDAV: cpu time 96.5960: real time 97.2212 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.5983: real time 0.5999 + MIXING: cpu time 0.0429: real time 0.0430 + -------------------------------------------- + LOOP: cpu time 109.7578: real time 110.5189 + + eigenvalue-minimisations : 10016 + total energy-change (2. order) :-0.1032720E-02 (-0.1167572E-03) + number of electron 1151.9999455 magnetization + augmentation part 393.9280111 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78000001 + -exchange EXHF = 2574.19273840 + -V(xc)+E(xc) XCENC = 2011.36071044 + PAW double counting = 84075.87415029 -87314.17084938 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.87682848 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35548185 eV + + energy without entropy = -666.35548185 energy(sigma->0) = -666.35548185 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 12.3897: real time 12.4188 + SETDIJ: cpu time 0.3137: real time 0.3146 + EDDAV: cpu time 95.7827: real time 96.5550 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.5924: real time 0.5939 + MIXING: cpu time 0.0430: real time 0.0431 + -------------------------------------------- + LOOP: cpu time 109.1220: real time 109.9258 + + eigenvalue-minimisations : 9216 + total energy-change (2. order) :-0.7199414E-03 (-0.6173739E-04) + number of electron 1151.9999453 magnetization + augmentation part 393.9271219 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.60288671 + -exchange EXHF = 2574.17749486 + -V(xc)+E(xc) XCENC = 2011.40344676 + PAW double counting = 84090.64570254 -87329.85184925 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.17270689 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35620179 eV + + energy without entropy = -666.35620179 energy(sigma->0) = -666.35620179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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+ total drift: 0.000010 0.000006 0.000033 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -666.35713525 eV + + energy without entropy= -666.35713525 energy(sigma->0) = -666.35713525 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 12.5731: real time 12.7000 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 2170.0330: real time 2185.4405 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 10683273. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 483948. kBytes + grid : 980434. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 67968. kBytes + wavefun : 7015695. kBytes + fock_wrk : 1621524. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2218.584 + User time (sec): 2191.477 + System time (sec): 27.107 + Elapsed time (sec): 2237.843 + + Maximum memory used (kb): 17733728. + Average memory used (kb): N/A + + Minor page faults: 407183 + Major page faults: 9533 + Voluntary context switches: 48116 diff --git a/VASP/bench1/NLR-results/3GPU_KPAR3/hse.out b/VASP/bench1/NLR-results/3GPU_KPAR3/hse.out new file mode 100644 index 0000000..4a1df96 --- /dev/null +++ b/VASP/bench1/NLR-results/3GPU_KPAR3/hse.out @@ -0,0 +1,70 @@ + running 3 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 1 cores, 3 groups + distr: one band on 1 cores, 1 groups + Offloading initialized ... 3 GPUs detected + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex + POSCAR found type information on POSCAR CuInSe + POSCAR found : 3 types and 128 ions + Reading from existing POTCAR + scaLAPACK will be used selectively (only on CPU) + Reading from existing POTCAR + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP + LDA part: xc-table for (Slater+PW92), standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... GRIDC + FFT: planning ... GRID_SOFT + FFT: planning ... GRID + WAVECAR not read + WARNING: random wavefunctions but no delay for mixing, default for NELMDL + entering main loop + N E dE d eps ncg rms rms(c) +DAV: 1 -0.670200464258E+05 -0.67020E+05 -0.51670E+05 8292 0.213E+03 +DAV: 2 -0.789728625628E+05 -0.11953E+05 -0.11693E+05 8292 0.577E+02 +DAV: 3 -0.818076736128E+05 -0.28348E+04 -0.26547E+04 8695 0.245E+02 +DAV: 4 -0.821725742260E+05 -0.36490E+03 -0.35725E+03 9832 0.824E+01 +DAV: 5 -0.673714455116E+03 0.81499E+05 -0.65406E+02 10024 0.864E+01 0.194E+01 +DAV: 6 -0.668736775296E+03 0.49777E+01 -0.55847E+01 11752 0.189E+01 0.126E+01 +DAV: 7 -0.666014464696E+03 0.27223E+01 -0.21927E+01 12000 0.171E+01 0.605E+00 +DAV: 8 -0.666464819182E+03 -0.45035E+00 -0.75927E+00 9832 0.430E+00 0.382E+00 +DAV: 9 -0.666417093090E+03 0.47726E-01 -0.50844E-01 10360 0.199E+00 0.253E+00 +DAV: 10 -0.666361320807E+03 0.55772E-01 -0.17588E-01 11136 0.114E+00 0.142E+00 +DAV: 11 -0.666352320698E+03 0.90001E-02 -0.48294E-02 10784 0.360E-01 0.819E-01 +DAV: 12 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a/VASP/bench1/NLR-results/3GPU_KPAR3/job.slurm b/VASP/bench1/NLR-results/3GPU_KPAR3/job.slurm new file mode 100644 index 0000000..b4d1fe6 --- /dev/null +++ b/VASP/bench1/NLR-results/3GPU_KPAR3/job.slurm @@ -0,0 +1,19 @@ +#!/bin/bash +#SBATCH --reservation=esif4bench +#SBATCH --account=hpcapps +#SBATCH --nodes=1 +#SBATCH --gpus=3 +#SBATCH --ntasks-per-node=3 +#SBATCH --cpus-per-task=1 +#SBATCH --time=12:00:00 +#SBATCH --job-name=vasp-bench1 +#SBATCH --mem=255G + +export MPICH_GPU_SUPPORT_ENABLED=1 + +module load vasp/6.5.1 +module list &> mlist + +#HSE +time srun vasp_std |& tee hse.out + diff --git a/VASP/bench1/NLR-results/3GPU_KPAR3/vasprun.xml b/VASP/bench1/NLR-results/3GPU_KPAR3/vasprun.xml new file mode 100644 index 0000000..5acb7e2 --- /dev/null +++ b/VASP/bench1/NLR-results/3GPU_KPAR3/vasprun.xml @@ -0,0 +1,5860 @@ + + + + vasp + 6.5.1 + 10Mar25 (build Sep 17 2025 13:25:28) complex parallel + LinuxNV + 2026 02 13 + 13:00:21 + + + CuInSe + 1 + accurate + Normal + 3 + 0.00001000 + 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Offloading initialized ... 4 GPUs detected + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CuInSe + ISTART = 1 + ENCUT = 600 + ISMEAR = 0 + SIGMA = 0.01 + LMAXMIX = 4 + PREC = accurate + KPAR = 2 + LHFCALC = .TRUE. + PRECFOCK = Normal + AEXX = 0.25 + HFSCREEN = 0.2 + ALGO = Normal + TIME = 0.4 + NKRED = 2 + NELMIN = 3 + EDIFF = 1E-5 + + POTCAR: PAW_PBE Cu 05Jan2001 + POTCAR: PAW_PBE In_d 06Sep2000 + POTCAR: PAW_PBE Se 06Sep2000 + POTCAR: PAW_PBE Cu 05Jan2001 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 1390.9800 eV, 102.2341 Ry + + TITEL = PAW_PBE Cu 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 63.546; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 273.214; ENMIN = 204.910 eV + RCLOC = 1.712 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 516.456 + DEXC = -.008 + RMAX = 2.789 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.302 radius for radial grids + QCUT = -4.481; QGAM = 8.962 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.300 + 2 .000 23 2.300 + 0 .000 23 2.300 + 0 .000 23 2.300 + 1 -.200 23 2.300 + 1 .000 23 2.300 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE In_d 06Sep2000 + VRHFIN =In: s2p1 + LEXCH = PE + EATOM = 1576.8738 eV, 115.8970 Ry + + TITEL = PAW_PBE In_d 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 114.820; ZVAL = 13.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) + ENMAX = 239.218; ENMIN = 179.413 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 449.704 + DEXC = -.003 + RMAX = 2.981 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.630 radius for radial grids + QCUT = -4.193; QGAM = 8.386 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.500 + 2 -.100 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 1 .000 23 2.500 + 1 .000 23 2.500 + 3 -.100 7 2.500 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Se 06Sep2000 + VRHFIN =Se: s2p4 + LEXCH = PE + EATOM = 256.9644 eV, 18.8864 Ry + + TITEL = PAW_PBE Se 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.900 partial core radius + POMASS = 78.960; ZVAL = 6.000 mass and valenz + RCORE = 2.100 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 211.534; ENMIN = 158.651 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 446.842 + DEXC = -.031 + RMAX = 3.170 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.177 radius for radial grids + QCUT = -3.943; QGAM = 7.886 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 2.100 + 0 .000 23 2.100 + 1 .000 23 2.100 + 1 .000 23 2.100 + 2 .000 23 2.100 + 3 -.100 7 2.100 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + + PAW_PBE Cu 05Jan2001 : + energy of atom 1 EATOM=-1390.9800 + kinetic energy error for atom= 0.0021 (will be added to EATOM!!) + PAW_PBE In_d 06Sep2000 : + energy of atom 2 EATOM=-1576.8738 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE Se 06Sep2000 : + energy of atom 3 EATOM= -256.9644 + kinetic energy error for atom= 0.0006 (will be added to EATOM!!) + + + POSCAR: Cu1-In1-Se2 'I -4 2 d' #122 + positions in direct lattice + No initial velocities read in + + + exchange-correlation table for PE + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.250 0.125- 97 2.46 81 2.46 69 2.46 109 2.46 + 2 0.000 0.250 0.625- 98 2.46 82 2.46 70 2.46 110 2.46 + 3 0.000 0.750 0.125- 99 2.46 83 2.46 71 2.46 111 2.46 + 4 0.000 0.750 0.625- 100 2.46 84 2.46 72 2.46 112 2.46 + 5 0.500 0.250 0.125- 65 2.46 85 2.46 101 2.46 105 2.46 + 6 0.500 0.250 0.625- 66 2.46 86 2.46 102 2.46 106 2.46 + 7 0.500 0.750 0.125- 67 2.46 87 2.46 103 2.46 107 2.46 + 8 0.500 0.750 0.625- 68 2.46 88 2.46 104 2.46 108 2.46 + 9 0.000 0.000 0.000- 94 2.46 97 2.46 76 2.46 111 2.46 + 10 0.000 0.000 0.500- 93 2.46 98 2.46 75 2.46 112 2.46 + 11 0.000 0.500 0.000- 99 2.46 96 2.46 74 2.46 109 2.46 + 12 0.000 0.500 0.500- 100 2.46 95 2.46 73 2.46 110 2.46 + 13 0.500 0.000 0.000- 90 2.46 80 2.46 101 2.46 107 2.46 + 14 0.500 0.000 0.500- 89 2.46 79 2.46 102 2.46 108 2.46 + 15 0.500 0.500 0.000- 78 2.46 92 2.46 103 2.46 105 2.46 + 16 0.500 0.500 0.500- 77 2.46 91 2.46 104 2.46 106 2.46 + 17 0.250 0.000 0.375- 89 2.46 75 2.46 115 2.46 121 2.46 + 18 0.250 0.000 0.875- 90 2.46 76 2.46 116 2.46 122 2.46 + 19 0.250 0.500 0.375- 73 2.46 91 2.46 113 2.46 123 2.46 + 20 0.250 0.500 0.875- 74 2.46 92 2.46 114 2.46 124 2.46 + 21 0.750 0.000 0.375- 93 2.46 79 2.46 119 2.46 125 2.46 + 22 0.750 0.000 0.875- 94 2.46 80 2.46 120 2.46 126 2.46 + 23 0.750 0.500 0.375- 77 2.46 95 2.46 117 2.46 127 2.46 + 24 0.750 0.500 0.875- 78 2.46 96 2.46 118 2.46 128 2.46 + 25 0.250 0.250 0.250- 65 2.46 81 2.46 113 2.46 121 2.46 + 26 0.250 0.250 0.750- 66 2.46 82 2.46 114 2.46 122 2.46 + 27 0.250 0.750 0.250- 67 2.46 83 2.46 115 2.46 123 2.46 + 28 0.250 0.750 0.750- 68 2.46 84 2.46 116 2.46 124 2.46 + 29 0.750 0.250 0.250- 69 2.46 85 2.46 117 2.46 125 2.46 + 30 0.750 0.250 0.750- 70 2.46 86 2.46 118 2.46 126 2.46 + 31 0.750 0.750 0.250- 71 2.46 87 2.46 119 2.46 127 2.46 + 32 0.750 0.750 0.750- 72 2.46 88 2.46 120 2.46 128 2.46 + 33 0.000 0.250 0.375- 73 2.56 117 2.56 121 2.56 93 2.56 + 34 0.000 0.250 0.875- 74 2.56 118 2.56 122 2.56 94 2.56 + 35 0.000 0.750 0.375- 75 2.56 95 2.56 119 2.56 123 2.56 + 36 0.000 0.750 0.875- 76 2.56 96 2.56 120 2.56 124 2.56 + 37 0.500 0.250 0.375- 77 2.56 113 2.56 125 2.56 89 2.56 + 38 0.500 0.250 0.875- 78 2.56 114 2.56 126 2.56 90 2.56 + 39 0.500 0.750 0.375- 79 2.56 91 2.56 115 2.56 127 2.56 + 40 0.500 0.750 0.875- 80 2.56 92 2.56 116 2.56 128 2.56 + 41 0.000 0.000 0.250- 69 2.56 83 2.56 119 2.56 121 2.56 + 42 0.000 0.000 0.750- 70 2.56 84 2.56 120 2.56 122 2.56 + 43 0.000 0.500 0.250- 71 2.56 81 2.56 117 2.56 123 2.56 + 44 0.000 0.500 0.750- 72 2.56 82 2.56 118 2.56 124 2.56 + 45 0.500 0.000 0.250- 65 2.56 87 2.56 115 2.56 125 2.56 + 46 0.500 0.000 0.750- 66 2.56 88 2.56 116 2.56 126 2.56 + 47 0.500 0.500 0.250- 67 2.56 85 2.56 113 2.56 127 2.56 + 48 0.500 0.500 0.750- 68 2.56 86 2.56 114 2.56 128 2.56 + 49 0.250 0.000 0.125- 65 2.56 83 2.56 107 2.56 97 2.56 + 50 0.250 0.000 0.625- 66 2.56 84 2.56 108 2.56 98 2.56 + 51 0.250 0.500 0.125- 67 2.56 81 2.56 105 2.56 99 2.56 + 52 0.250 0.500 0.625- 68 2.56 82 2.56 106 2.56 100 2.56 + 53 0.750 0.000 0.125- 69 2.56 87 2.56 101 2.56 111 2.56 + 54 0.750 0.000 0.625- 70 2.56 88 2.56 102 2.56 112 2.56 + 55 0.750 0.500 0.125- 71 2.56 85 2.56 103 2.56 109 2.56 + 56 0.750 0.500 0.625- 72 2.56 86 2.56 104 2.56 110 2.56 + 57 0.250 0.250 0.000- 74 2.56 105 2.56 97 2.56 90 2.56 + 58 0.250 0.250 0.500- 73 2.56 106 2.56 98 2.56 89 2.56 + 59 0.250 0.750 0.000- 76 2.56 92 2.56 107 2.56 99 2.56 + 60 0.250 0.750 0.500- 75 2.56 91 2.56 108 2.56 100 2.56 + 61 0.750 0.250 0.000- 78 2.56 101 2.56 109 2.56 94 2.56 + 62 0.750 0.250 0.500- 77 2.56 102 2.56 110 2.56 93 2.56 + 63 0.750 0.750 0.000- 80 2.56 96 2.56 103 2.56 111 2.56 + 64 0.750 0.750 0.500- 79 2.56 95 2.56 104 2.56 112 2.56 + 65 0.375 0.132 0.188- 5 2.46 25 2.46 45 2.56 49 2.56 + 66 0.375 0.132 0.688- 6 2.46 26 2.46 46 2.56 50 2.56 + 67 0.375 0.632 0.188- 7 2.46 27 2.46 47 2.56 51 2.56 + 68 0.375 0.632 0.688- 8 2.46 28 2.46 48 2.56 52 2.56 + 69 0.875 0.132 0.188- 1 2.46 29 2.46 41 2.56 53 2.56 + 70 0.875 0.132 0.688- 2 2.46 30 2.46 42 2.56 54 2.56 + 71 0.875 0.632 0.188- 3 2.46 31 2.46 43 2.56 55 2.56 + 72 0.875 0.632 0.688- 4 2.46 32 2.46 44 2.56 56 2.56 + 73 0.125 0.382 0.438- 12 2.46 19 2.46 33 2.56 58 2.56 + 74 0.125 0.382 0.938- 11 2.46 20 2.46 34 2.56 57 2.56 + 75 0.125 0.882 0.438- 10 2.46 17 2.46 35 2.56 60 2.56 + 76 0.125 0.882 0.938- 9 2.46 18 2.46 36 2.56 59 2.56 + 77 0.625 0.382 0.438- 16 2.46 23 2.46 37 2.56 62 2.56 + 78 0.625 0.382 0.938- 15 2.46 24 2.46 38 2.56 61 2.56 + 79 0.625 0.882 0.438- 14 2.46 21 2.46 39 2.56 64 2.56 + 80 0.625 0.882 0.938- 13 2.46 22 2.46 40 2.56 63 2.56 + 81 0.125 0.368 0.188- 1 2.46 25 2.46 43 2.56 51 2.56 + 82 0.125 0.368 0.688- 2 2.46 26 2.46 44 2.56 52 2.56 + 83 0.125 0.868 0.188- 3 2.46 27 2.46 41 2.56 49 2.56 + 84 0.125 0.868 0.688- 4 2.46 28 2.46 42 2.56 50 2.56 + 85 0.625 0.368 0.188- 5 2.46 29 2.46 47 2.56 55 2.56 + 86 0.625 0.368 0.688- 6 2.46 30 2.46 48 2.56 56 2.56 + 87 0.625 0.868 0.188- 7 2.46 31 2.46 45 2.56 53 2.56 + 88 0.625 0.868 0.688- 8 2.46 32 2.46 46 2.56 54 2.56 + 89 0.375 0.117 0.438- 14 2.46 17 2.46 37 2.56 58 2.56 + 90 0.375 0.117 0.938- 13 2.46 18 2.46 38 2.56 57 2.56 + 91 0.375 0.618 0.438- 16 2.46 19 2.46 39 2.56 60 2.56 + 92 0.375 0.618 0.938- 15 2.46 20 2.46 40 2.56 59 2.56 + 93 0.875 0.117 0.438- 10 2.46 21 2.46 33 2.56 62 2.56 + 94 0.875 0.117 0.938- 9 2.46 22 2.46 34 2.56 61 2.56 + 95 0.875 0.618 0.438- 12 2.46 23 2.46 35 2.56 64 2.56 + 96 0.875 0.618 0.938- 11 2.46 24 2.46 36 2.56 63 2.56 + 97 0.117 0.125 0.063- 1 2.46 9 2.46 49 2.56 57 2.56 + 98 0.117 0.125 0.563- 2 2.46 10 2.46 50 2.56 58 2.56 + 99 0.117 0.625 0.063- 3 2.46 11 2.46 51 2.56 59 2.56 + 100 0.117 0.625 0.563- 4 2.46 12 2.46 52 2.56 60 2.56 + 101 0.618 0.125 0.063- 5 2.46 13 2.46 53 2.56 61 2.56 + 102 0.618 0.125 0.563- 6 2.46 14 2.46 54 2.56 62 2.56 + 103 0.618 0.625 0.063- 7 2.46 15 2.46 55 2.56 63 2.56 + 104 0.618 0.625 0.563- 8 2.46 16 2.46 56 2.56 64 2.56 + 105 0.382 0.375 0.063- 5 2.46 15 2.46 51 2.56 57 2.56 + 106 0.382 0.375 0.563- 6 2.46 16 2.46 52 2.56 58 2.56 + 107 0.382 0.875 0.063- 7 2.46 13 2.46 49 2.56 59 2.56 + 108 0.382 0.875 0.563- 8 2.46 14 2.46 50 2.56 60 2.56 + 109 0.882 0.375 0.063- 1 2.46 11 2.46 55 2.56 61 2.56 + 110 0.882 0.375 0.563- 2 2.46 12 2.46 56 2.56 62 2.56 + 111 0.882 0.875 0.063- 3 2.46 9 2.46 53 2.56 63 2.56 + 112 0.882 0.875 0.563- 4 2.46 10 2.46 54 2.56 64 2.56 + 113 0.368 0.375 0.313- 19 2.46 25 2.46 37 2.56 47 2.56 + 114 0.368 0.375 0.813- 20 2.46 26 2.46 38 2.56 48 2.56 + 115 0.368 0.875 0.313- 17 2.46 27 2.46 39 2.56 45 2.56 + 116 0.368 0.875 0.813- 18 2.46 28 2.46 40 2.56 46 2.56 + 117 0.868 0.375 0.313- 23 2.46 29 2.46 33 2.56 43 2.56 + 118 0.868 0.375 0.813- 24 2.46 30 2.46 34 2.56 44 2.56 + 119 0.868 0.875 0.313- 21 2.46 31 2.46 35 2.56 41 2.56 + 120 0.868 0.875 0.813- 22 2.46 32 2.46 36 2.56 42 2.56 + 121 0.132 0.125 0.313- 17 2.46 25 2.46 33 2.56 41 2.56 + 122 0.132 0.125 0.813- 18 2.46 26 2.46 34 2.56 42 2.56 + 123 0.132 0.625 0.313- 19 2.46 27 2.46 35 2.56 43 2.56 + 124 0.132 0.625 0.813- 20 2.46 28 2.46 36 2.56 44 2.56 + 125 0.632 0.125 0.313- 21 2.46 29 2.46 37 2.56 45 2.56 + 126 0.632 0.125 0.813- 22 2.46 30 2.46 38 2.56 46 2.56 + 127 0.632 0.625 0.313- 23 2.46 31 2.46 39 2.56 47 2.56 + 128 0.632 0.625 0.813- 24 2.46 32 2.46 40 2.56 48 2.56 + + LATTYP: Found a simple tetragonal cell. + ALAT = 11.5648002625 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 11.5648002625, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 11.5648002625, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 23.2383995056) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a body centered tetragonal cell. + ALAT = 5.7824001313 + C/A-ratio = 2.0094077700 + + Lattice vectors: + + A1 = ( 2.8912000656, -2.8912000656, -5.8095998764) + A2 = ( -2.8912000656, 2.8912000656, -5.8095998764) + A3 = ( 2.8912000656, 2.8912000656, 5.8095998764) + + 16 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry S_4 . + The point group associated with its full space group is D_2d. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 4 operations are pure point group operations), + and found 16 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 194.2507 + + direct lattice vectors reciprocal lattice vectors + 2.891200066 -2.891200066 -5.809599876 0.172938568 0.000000000 -0.086064447 + -2.891200066 2.891200066 -5.809599876 -0.000000000 0.172938568 -0.086064447 + 2.891200066 2.891200066 5.809599876 0.172938568 0.172938568 0.000000000 + + length of vectors + 7.104190761 7.104190761 7.104190761 0.193170488 0.193170488 0.244572069 + + position of ions in fractional coordinates (direct lattice) + 0.750000000 0.250000000 0.500000000 + 0.000000000 0.000000000 0.000000000 + 0.250000000 0.750000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + 0.375000000 0.889999986 0.014999986 + 0.875000000 0.360000014 0.985000014 + 0.110000000 0.125000000 0.485000000 + 0.639999986 0.625000000 0.514999986 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 9 + 3 33 + 4 41 + 5 69 + 6 81 + 7 97 + 8 109 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: KPOINTS + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.043234642 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.021516112 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043234642 0.043234642 0.021516112 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 6 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 2.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 2.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.043235 0.000000 0.000000 2.000000 + 0.043235 0.043235 0.000000 1.000000 + 0.000000 0.000000 0.021516 1.000000 + 0.043235 0.000000 0.021516 2.000000 + 0.043235 0.043235 0.021516 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 0.12500000 1 t-inv F + 0.500000 0.000000 0.000000 0.12500000 2 t-inv F + 0.500000 0.500000 0.000000 0.12500000 3 t-inv F + 0.000000 0.000000 0.500000 0.12500000 4 t-inv F + 0.500000 0.000000 0.500000 0.12500000 5 t-inv F + 0.500000 0.500000 0.500000 0.12500000 6 t-inv F + 0.000000 -0.500000 -0.000000 0.12500000 2 t-inv F + 0.000000 -0.500000 -0.500000 0.12500000 5 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 6 k-points in BZ NKDIM = 8 number of bands NBANDS= 692 + number of dos NEDOS = 301 number of ions NIONS = 128 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25025 + dimension x,y,z NGX = 96 NGY = 96 NGZ = 192 + dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 384 + support grid NGXF= 192 NGYF= 192 NGZF= 384 + ions per type = 32 32 64 + NGX,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.74 a.u. + NGXF,Y,Z is equivalent to a cutoff of 27.60, 27.60, 27.47 a.u. + + SYSTEM = CuInSe + POSCAR = Cu1-In1-Se2 'I -4 2 d' #122 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 23.10 23.10 46.41*2*pi/ulx,y,z + ENINI = 600.0 initial cutoff + ENAUG = 516.5 eV augmentation charge cutoff + NELM = 60; NELMIN= 3; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 4 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 0 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 3 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.306E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 63.55114.82 78.96 + Ionic Valenz + ZVAL = 11.00 13.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 1152.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.36E-08 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 24.28 163.86 + Fermi-wavevector in a.u.,A,eV,Ry = 1.175975 2.222271 18.815737 1.382918 + Thomas-Fermi vector in A = 2.312347 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 2 reduce k-point grid by + NKREDY = 2 reduce k-point grid by + NKREDZ = 2 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + AMGGAX = 0.7500 meta-GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + 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0.5000 plane waves: 103728 + k-point 6 : 0.5000 0.5000 0.5000 plane waves: 103688 + + maximum and minimum number of plane-waves per node : 103776 103620 + + maximum number of plane-waves: 103776 + maximum index in each direction: + IXMAX= 23 IYMAX= 23 IZMAX= 46 + IXMIN= -23 IYMIN= -23 IZMIN= -46 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 70; NGY = 70; NGZ =140 + + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.218 (default was 1.005) + energy cutoff for augmentation 2400.0 + for species 2 augmentation radius 1.347 (default was 1.077) + energy cutoff for augmentation 2400.0 + for species 3 augmentation radius 1.152 (default was 1.081) + energy cutoff for augmentation 2400.0 + Maximum index for augmentation-charges in exchange 2277 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 4850440. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 245548. kBytes + grid : 525680. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 52584. kBytes + wavefun : 3512924. kBytes + + INWAV: cpu time 0.0001: real time 0.0000 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 1152.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 12062 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.121 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 4 + + FEWALD: cpu time 0.1867: real time 0.1872 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.4992: real time 1.5142 + SETDIJ: cpu time 0.0994: real time 0.0997 + EDDAV: cpu time 13.8299: real time 14.5876 + DOS: cpu time 0.0009: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 14.4298: real time 16.2035 + + eigenvalue-minimisations : 8304 + total energy-change (2. order) :-0.6704859E+05 (-0.5168234E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000729 + eigenvalues EBANDS = 8739.62544882 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -67048.58676752 eV + + energy without entropy = -67048.58676022 energy(sigma->0) = -67048.58676387 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 7.5208: real time 7.5416 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 7.5216: real time 7.5424 + + eigenvalue-minimisations : 8304 + total energy-change (2. order) :-0.1193640E+05 (-0.1167488E+05) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00173029 + eigenvalues EBANDS = -3196.77570962 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -78984.98964896 eV + + energy without entropy = -78984.98791867 energy(sigma->0) = -78984.98878382 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 7.7924: real time 7.8190 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 7.7929: real time 7.8195 + + eigenvalue-minimisations : 8704 + total energy-change (2. order) :-0.2824779E+04 (-0.2643011E+04) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6021.55640504 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -81809.76861409 eV + + energy without entropy = -81809.76861409 energy(sigma->0) = -81809.76861409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 8.7371: real time 8.7611 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 8.7376: real time 8.7617 + + eigenvalue-minimisations : 9864 + total energy-change (2. order) :-0.3629686E+03 (-0.3554155E+03) + number of electron 1152.0000000 magnetization + augmentation part 1152.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2689.61918491 + PAW double counting = 80361.77678867 -162278.69869501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -6384.52503486 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -82172.73724391 eV + + energy without entropy = -82172.73724391 energy(sigma->0) = -82172.73724391 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 6.1406: real time 6.1545 + SETDIJ: cpu time 0.2710: real time 0.2716 + EDDAV: cpu time 74.9880: real time 75.1971 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.4006: real time 0.4015 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.8221: real time 82.0466 + + eigenvalue-minimisations : 10048 + total energy-change (2. order) : 0.8149900E+05 (-0.6530317E+02) + number of electron 1151.9999780 magnetization + augmentation part 394.1270545 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36129.95408452 + -exchange EXHF = 2663.73743251 + -V(xc)+E(xc) XCENC = 2001.70111127 + PAW double counting = 80981.54612387 -84139.69796555 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5620.11757559 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -673.74036110 eV + + energy without entropy = -673.74036110 energy(sigma->0) = -673.74036110 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 6.1793: real time 6.1941 + SETDIJ: cpu time 0.2281: real time 0.2287 + EDDAV: cpu time 75.6734: real time 76.1761 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3858: real time 0.3866 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 82.4887: real time 83.0077 + + eigenvalue-minimisations : 11736 + total energy-change (2. order) : 0.5007359E+01 (-0.5564626E+01) + number of electron 1151.9999650 magnetization + augmentation part 390.5737707 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -36161.51473181 + -exchange EXHF = 2598.44564269 + -V(xc)+E(xc) XCENC = 2009.40528380 + PAW double counting = 82273.94484626 -85462.09294779 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5495.96569265 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -668.73300259 eV + + energy without entropy = -668.73300259 energy(sigma->0) = -668.73300259 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 6.0771: real time 6.0909 + SETDIJ: cpu time 0.2639: real time 0.2645 + EDDAV: cpu time 75.8850: real time 76.3277 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3829: real time 0.3839 + MIXING: cpu time 0.0216: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 82.6311: real time 83.0893 + + eigenvalue-minimisations : 11976 + total energy-change (2. order) : 0.2721601E+01 (-0.2203882E+01) + number of electron 1151.9999570 magnetization + augmentation part 394.3692710 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35984.61493310 + -exchange EXHF = 2574.57607655 + -V(xc)+E(xc) XCENC = 2007.61829888 + PAW double counting = 82772.96142488 -85920.61382282 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5684.98304325 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.01140196 eV + + energy without entropy = -666.01140196 energy(sigma->0) = -666.01140196 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 6.1792: real time 6.2089 + SETDIJ: cpu time 0.2276: real time 0.2281 + EDDAV: cpu time 74.2649: real time 74.7395 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3835: real time 0.3845 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.0773: real time 81.5832 + + eigenvalue-minimisations : 9848 + total energy-change (2. order) :-0.4533875E+00 (-0.7624967E+00) + number of electron 1151.9999522 magnetization + augmentation part 394.5155917 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.67878575 + -exchange EXHF = 2579.21393885 + -V(xc)+E(xc) XCENC = 2010.09672498 + PAW double counting = 83308.27841345 -86497.73851312 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5637.68116477 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.46478945 eV + + energy without entropy = -666.46478945 energy(sigma->0) = -666.46478945 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 6.1780: real time 6.1942 + SETDIJ: cpu time 0.2273: real time 0.2281 + EDDAV: cpu time 74.5580: real time 74.9677 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3827: real time 0.3837 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.3681: real time 81.7959 + + eigenvalue-minimisations : 10328 + total energy-change (2. order) : 0.4748325E-01 (-0.5106594E-01) + number of electron 1151.9999494 magnetization + augmentation part 393.9795747 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35997.24901276 + -exchange EXHF = 2575.16277090 + -V(xc)+E(xc) XCENC = 2011.00961227 + PAW double counting = 83656.42879557 -86870.19668263 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5610.61738645 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.41730620 eV + + energy without entropy = -666.41730620 energy(sigma->0) = -666.41730620 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 6.0209: real time 6.1076 + SETDIJ: cpu time 0.2972: real time 0.2978 + EDDAV: cpu time 75.2546: real time 75.6409 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3861: real time 0.3870 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.9808: real time 82.4555 + + eigenvalue-minimisations : 11160 + total energy-change (2. order) : 0.5596307E-01 (-0.1769171E-01) + number of electron 1151.9999477 magnetization + augmentation part 394.0282244 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35977.65224298 + -exchange EXHF = 2573.02696920 + -V(xc)+E(xc) XCENC = 2010.90917444 + PAW double counting = 83835.34133378 -87057.04128646 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5619.98988801 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.36134313 eV + + energy without entropy = -666.36134313 energy(sigma->0) = -666.36134313 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 6.0922: real time 6.1058 + SETDIJ: cpu time 0.2425: real time 0.2430 + EDDAV: cpu time 74.9822: real time 75.4241 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.3863: real time 0.3873 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.7253: real time 82.1825 + + eigenvalue-minimisations : 10800 + total energy-change (2. order) : 0.9019611E-02 (-0.4835377E-02) + number of electron 1151.9999467 magnetization + augmentation part 393.9507970 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35972.31341846 + -exchange EXHF = 2573.83535229 + -V(xc)+E(xc) XCENC = 2011.08640323 + PAW double counting = 83947.43941143 -87177.55817803 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.88649089 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35232352 eV + + energy without entropy = -666.35232352 energy(sigma->0) = -666.35232352 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 6.2297: real time 6.2431 + SETDIJ: cpu time 0.2275: real time 0.2280 + EDDAV: cpu time 74.5208: real time 74.9789 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3853: real time 0.3864 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 81.3854: real time 81.8586 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) :-0.8408271E-03 (-0.9967030E-03) + number of electron 1151.9999460 magnetization + augmentation part 393.9313332 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35968.82035417 + -exchange EXHF = 2574.03176405 + -V(xc)+E(xc) XCENC = 2011.19973637 + PAW double counting = 84012.57241719 -87246.85477442 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5617.52655027 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35316435 eV + + energy without entropy = -666.35316435 energy(sigma->0) = -666.35316435 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 6.1485: real time 6.1644 + SETDIJ: cpu time 0.2277: real time 0.2283 + EDDAV: cpu time 74.6521: real time 75.0500 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3842: real time 0.3853 + MIXING: cpu time 0.0216: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 81.4346: real time 81.8502 + + eigenvalue-minimisations : 10432 + total energy-change (2. order) :-0.1289632E-02 (-0.2221348E-03) + number of electron 1151.9999457 magnetization + augmentation part 393.9331792 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35967.16672922 + -exchange EXHF = 2574.14407338 + -V(xc)+E(xc) XCENC = 2011.28833139 + PAW double counting = 84051.56880688 -87288.26348497 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5616.97004834 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35445398 eV + + energy without entropy = -666.35445398 energy(sigma->0) = -666.35445398 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 6.1131: real time 6.1289 + SETDIJ: cpu time 0.2603: real time 0.2611 + EDDAV: cpu time 74.3981: real time 74.9227 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3846: real time 0.3856 + MIXING: cpu time 0.0216: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 81.1783: real time 81.7204 + + eigenvalue-minimisations : 10080 + total energy-change (2. order) :-0.1029170E-02 (-0.1167297E-03) + number of electron 1151.9999455 magnetization + augmentation part 393.9279386 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78289462 + -exchange EXHF = 2574.19376704 + -V(xc)+E(xc) XCENC = 2011.36079016 + PAW double counting = 84075.88166963 -87314.17815082 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.87526143 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35548315 eV + + energy without entropy = -666.35548315 energy(sigma->0) = -666.35548315 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 6.1177: real time 6.1329 + SETDIJ: cpu time 0.2273: real time 0.2279 + EDDAV: cpu time 73.7831: real time 74.2656 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3872: real time 0.3882 + MIXING: cpu time 0.0215: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 80.5373: real time 81.0367 + + eigenvalue-minimisations : 9272 + total energy-change (2. order) :-0.7198512E-03 (-0.6091083E-04) + number of electron 1151.9999453 magnetization + augmentation part 393.9272067 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.60148982 + -exchange EXHF = 2574.17726997 + -V(xc)+E(xc) XCENC = 2011.40339593 + PAW double counting = 84090.64506750 -87329.84866526 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5615.17637822 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35620300 eV + + energy without entropy = -666.35620300 energy(sigma->0) = -666.35620300 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 6.1401: real time 6.1565 + SETDIJ: cpu time 0.2278: real time 0.2284 + EDDAV: cpu time 72.9982: real time 73.3913 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3864: real time 0.3875 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 79.7747: real time 80.1859 + + eigenvalue-minimisations : 8200 + total energy-change (2. order) :-0.4338972E-03 (-0.3223121E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9253369 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.62058743 + -exchange EXHF = 2574.17168173 + -V(xc)+E(xc) XCENC = 2011.43157359 + PAW double counting = 84099.69557032 -87339.47826593 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.60120608 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35663690 eV + + energy without entropy = -666.35663690 energy(sigma->0) = -666.35663690 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 6.0446: real time 6.1306 + SETDIJ: cpu time 0.2284: real time 0.2290 + EDDAV: cpu time 73.0735: real time 73.4806 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3832: real time 0.3842 + MIXING: cpu time 0.0216: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 79.7518: real time 80.2467 + + eigenvalue-minimisations : 8280 + total energy-change (2. order) :-0.2407924E-03 (-0.1593829E-04) + number of electron 1151.9999452 magnetization + augmentation part 393.9247405 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.65682869 + -exchange EXHF = 2574.16272009 + -V(xc)+E(xc) XCENC = 2011.44818693 + PAW double counting = 84105.19299543 -87345.31960879 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5614.22893956 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35687769 eV + + energy without entropy = -666.35687769 energy(sigma->0) = -666.35687769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 6.0878: real time 6.1050 + SETDIJ: cpu time 0.3327: real time 0.3336 + EDDAV: cpu time 72.6612: real time 73.0878 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3846: real time 0.3855 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 79.4885: real time 79.9342 + + eigenvalue-minimisations : 7744 + total energy-change (2. order) :-0.1278412E-03 (-0.7941259E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9241160 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.72116245 + -exchange EXHF = 2574.15981442 + -V(xc)+E(xc) XCENC = 2011.45888555 + PAW double counting = 84108.55216164 -87348.88632954 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.96497205 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35700553 eV + + energy without entropy = -666.35700553 energy(sigma->0) = -666.35700553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 6.2206: real time 6.2348 + SETDIJ: cpu time 0.2284: real time 0.2290 + EDDAV: cpu time 72.7794: real time 72.9485 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3866: real time 0.3876 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 79.6370: real time 79.8218 + + eigenvalue-minimisations : 7656 + total energy-change (2. order) :-0.6750543E-04 (-0.4108998E-05) + number of electron 1151.9999452 magnetization + augmentation part 393.9238454 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.78396215 + -exchange EXHF = 2574.15829658 + -V(xc)+E(xc) XCENC = 2011.46578997 + PAW double counting = 84110.58269352 -87351.04065243 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.78383545 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35707304 eV + + energy without entropy = -666.35707304 energy(sigma->0) = -666.35707304 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 6.1089: real time 6.1225 + SETDIJ: cpu time 0.2281: real time 0.2287 + EDDAV: cpu time 71.3342: real time 71.5387 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3858: real time 0.3868 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 78.0791: real time 78.2988 + + eigenvalue-minimisations : 5776 + total energy-change (2. order) :-0.3477409E-04 (-0.1982873E-05) + number of electron 1151.9999451 magnetization + augmentation part 393.9234564 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.84462731 + -exchange EXHF = 2574.15804329 + -V(xc)+E(xc) XCENC = 2011.47048254 + PAW double counting = 84111.80985901 -87352.34134592 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.65411632 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35710781 eV + + energy without entropy = -666.35710781 energy(sigma->0) = -666.35710781 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 6.1174: real time 6.1311 + SETDIJ: cpu time 0.2730: real time 0.2736 + EDDAV: cpu time 70.8598: real time 71.3138 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.3997: real time 0.4007 + MIXING: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 77.6719: real time 78.1413 + + eigenvalue-minimisations : 5224 + total energy-change (2. order) :-0.1798535E-04 (-0.1263769E-05) + number of electron 1151.9999451 magnetization + augmentation part 393.9233394 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.89564899 + -exchange EXHF = 2574.15811831 + -V(xc)+E(xc) XCENC = 2011.47369771 + PAW double counting = 84112.53273503 -87353.10747952 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.56314523 + atomic energy EATOM = 111100.60618623 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -666.35712580 eV + + energy without entropy = -666.35712580 energy(sigma->0) = -666.35712580 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 6.1625: real time 6.1762 + SETDIJ: cpu time 0.2285: real time 0.2290 + EDDAV: cpu time 70.6603: real time 71.0806 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 77.0521: real time 77.4865 + + eigenvalue-minimisations : 5072 + total energy-change (2. order) :-0.9463794E-05 (-0.8910301E-06) + number of electron 1151.9999451 magnetization + augmentation part 393.9233394 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3590.49188669 + Ewald energy TEWEN = -75122.05347602 + -Hartree energ DENC = -35966.93962119 + -exchange EXHF = 2574.15832835 + -V(xc)+E(xc) XCENC = 2011.47598413 + PAW double counting = 84112.96269228 -87353.56348015 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -5613.49563558 + atomic energy EATOM = 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+ +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -666.35713526 eV + + energy without entropy= -666.35713526 energy(sigma->0) = -666.35713526 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 6.3565: real time 6.4445 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 1602.2040: real time 1613.4777 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 6487348. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 481520. kBytes + fftplans : 245548. kBytes + grid : 525680. kBytes + one-center : 1990. kBytes + HF : 194. kBytes + nonlr-proj : 67968. kBytes + wavefun : 3512924. kBytes + fock_wrk : 1621524. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1648.363 + User time (sec): 1624.042 + System time (sec): 24.321 + Elapsed time (sec): 1665.937 + + Maximum memory used (kb): 10106380. + Average memory used (kb): N/A + + Minor page faults: 332790 + Major page faults: 9684 + Voluntary context switches: 84807 diff --git a/VASP/bench1/NLR-results/4GPU_KPAR2/hse.out b/VASP/bench1/NLR-results/4GPU_KPAR2/hse.out new file mode 100644 index 0000000..7bab5bc --- /dev/null +++ b/VASP/bench1/NLR-results/4GPU_KPAR2/hse.out @@ -0,0 +1,75 @@ + running 4 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 2 cores, 2 groups + distr: one band on 1 cores, 2 groups + Offloading initialized ... 4 GPUs detected + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) complex + POSCAR found type information on POSCAR CuInSe + POSCAR found : 3 types and 128 ions + Reading from existing POTCAR + scaLAPACK will be used selectively (only on CPU) + Reading from existing POTCAR + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'large supercell' and for larger cells it | +| might be more efficient to use real-space projection operators. | +| Therefore, try LREAL= Auto in the INCAR file. | +| Mind: If you want to do very accurate calculations, keep the | +| reciprocal projection scheme (i.e. LREAL=.FALSE.). | +| | + ----------------------------------------------------------------------------- + +Warning: ieee_invalid is signaling +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP +FORTRAN STOP +Warning: ieee_invalid is signaling +Warning: ieee_divide_by_zero is signaling +Warning: ieee_underflow is signaling +Warning: ieee_inexact is signaling +FORTRAN STOP + LDA part: xc-table for (Slater+PW92), standard interpolation + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... GRIDC + FFT: planning ... GRID_SOFT + FFT: planning ... 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= 1 + KBLOCK = 1 + LWAVE = .TRUE. + LCHARG = .TRUE. + + POTCAR: PAW_PBE Ag 06Sep2000 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + POTCAR: PAW_PBE S 17Jan2003 + POTCAR: PAW_PBE Ag 06Sep2000 + VRHFIN =Ag : s1 d10 + LEXCH = PE + EATOM = 1037.4134 eV, 76.2477 Ry + + TITEL = PAW_PBE Ag 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 107.868; ZVAL = 11.000 mass and valenz + RCORE = 2.400 outmost cutoff radius + RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A) + ENMAX = 249.846; ENMIN = 187.385 eV + RCLOC = 1.962 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 412.496 + DEXC = -.047 + RMAX = 2.917 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.416 radius for radial grids + QCUT = -4.285; QGAM = 8.570 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.400 + 2 .000 23 2.400 + 0 .000 23 2.400 + 0 .000 23 2.400 + 1 -.200 23 2.400 + 1 1.500 23 2.400 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = .000 + RMAX = 2.266 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + QCUT = -5.516; QGAM = 11.032 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.200 + 0 .000 23 1.200 + 1 .000 23 1.500 + 1 2.500 23 1.500 + 2 .000 7 1.500 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, .9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = .701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 2.174 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + QCUT = -5.749; QGAM = 11.498 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.100 + 0 .500 23 1.100 + 1 -.300 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE S 17Jan2003 + VRHFIN =S : s2p4 + LEXCH = PE + EATOM = 276.8230 eV, 20.3459 Ry + + TITEL = PAW_PBE S 17Jan2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 32.066; ZVAL = 6.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 280.000; ENMIN = 194.016 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 335.092 + DEXC = .000 + RMAX = 2.867 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.954 radius for radial grids + QCUT = -4.360; QGAM = 8.721 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.900 + 0 .000 23 1.900 + 1 .000 23 1.900 + 1 .000 23 1.900 + 2 .000 23 1.900 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.68 + optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.11,116.42] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 7 10.195 3.831 0.11E-03 0.78E-04 0.24E-07 + 2 7 10.195 20.184 0.16E-02 0.26E-02 0.15E-06 + 0 8 10.195 16.770 0.52E-04 0.58E-04 0.21E-07 + 0 8 10.195 80.708 0.61E-03 0.93E-03 0.19E-06 + 1 8 10.195 6.696 0.26E-03 0.18E-03 0.53E-07 + 1 8 10.195 8.973 0.15E-02 0.51E-03 0.25E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 25.13 + optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry + Optimized for a Real-space Cutoff 1.12 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 10.053 5.582 0.11E-03 0.10E-03 0.35E-07 + 0 7 10.053 69.432 0.97E-03 0.17E-02 0.82E-07 + 1 6 10.053 2.780 0.31E-03 0.26E-03 0.53E-07 + 1 6 10.053 4.549 0.11E-02 0.55E-03 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 9.919 4.436 0.27E-03 0.21E-03 0.25E-07 + 0 6 9.919 16.131 0.17E-02 0.71E-03 0.14E-06 + 1 6 9.919 4.654 0.35E-03 0.20E-02 0.14E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 10.119 5.487 0.55E-04 0.84E-04 0.84E-08 + 0 6 10.119 85.627 0.80E-03 0.10E-02 0.11E-06 + 1 6 10.119 3.530 0.20E-03 0.19E-04 0.16E-07 + 1 6 10.119 42.714 0.14E-02 0.23E-02 0.72E-07 + PAW_PBE Ag 06Sep2000 : + energy of atom 1 EATOM=-1037.4134 + kinetic energy error for atom= 0.0091 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 2 EATOM= -147.1560 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1018 2.67 906 2.67 1029 2.67 + 1030 2.67 1033 2.67 1034 2.67 1032 2.67 + 1032 0.972 0.194 0.519- 21 2.67 25 2.67 1029 2.67 1030 2.67 1033 2.67 1034 2.67 1044 2.67 1048 2.67 + 37 2.67 1031 2.67 1045 2.67 23 2.67 + 1033 0.917 0.194 0.557- 906 2.67 910 2.67 908 2.67 922 2.67 1031 2.67 1032 2.67 1035 2.67 1036 2.67 + 1045 2.67 1049 2.67 1048 2.67 1034 2.67 + 1034 0.972 0.139 0.557- 1018 2.67 1022 2.67 1019 2.67 11 2.67 27 2.67 23 2.67 1031 2.67 1032 2.67 + 1035 2.67 1036 2.67 25 2.67 1033 2.67 + 1035 0.917 0.139 0.594- 896 2.67 908 2.67 1019 2.67 910 2.67 1022 2.67 1033 2.67 1034 2.67 1036 2.67 + + 1036 0.972 0.194 0.594- 25 2.67 1033 2.67 1034 2.67 1048 2.67 41 2.67 1035 2.67 27 2.67 1049 2.67 + + 1037 0.917 0.250 0.368- 914 2.67 912 2.67 898 2.67 1025 2.67 1039 2.67 1040 2.67 1024 2.67 1038 2.67 + + 1038 0.972 0.306 0.368- 31 2.67 1039 2.67 1040 2.67 1054 2.67 29 2.67 43 2.67 1051 2.67 1037 2.67 + + 1039 0.917 0.306 0.406- 912 2.67 916 2.67 914 2.67 928 2.67 1037 2.67 1038 2.67 1041 2.67 1042 2.67 + 1051 2.67 1055 2.67 1054 2.67 1040 2.67 + 1040 0.972 0.250 0.406- 29 2.67 33 2.67 1024 2.67 1028 2.67 1037 2.67 1038 2.67 1041 2.67 1042 2.67 + 1025 2.67 1039 2.67 17 2.67 31 2.67 + 1041 0.917 0.250 0.443- 914 2.67 918 2.67 916 2.67 902 2.67 1025 2.67 1029 2.67 1039 2.67 1040 2.67 + 1043 2.67 1044 2.67 1028 2.67 1042 2.67 + 1042 0.972 0.306 0.443- 31 2.67 35 2.67 1039 2.67 1040 2.67 1043 2.67 1044 2.67 1054 2.67 1058 2.67 + 47 2.67 1041 2.67 1055 2.67 33 2.67 + 1043 0.917 0.306 0.481- 916 2.67 920 2.67 918 2.67 932 2.67 1041 2.67 1042 2.67 1045 2.67 1046 2.67 + 1055 2.67 1059 2.67 1058 2.67 1044 2.67 + 1044 0.972 0.250 0.481- 33 2.67 37 2.67 1028 2.67 1032 2.67 1041 2.67 1042 2.67 1045 2.67 1046 2.67 + 1029 2.67 1043 2.67 21 2.67 35 2.67 + 1045 0.917 0.250 0.519- 918 2.67 922 2.67 920 2.67 906 2.67 1029 2.67 1033 2.67 1043 2.67 1044 2.67 + 1047 2.67 1048 2.67 1032 2.67 1046 2.67 + 1046 0.972 0.306 0.519- 35 2.67 39 2.67 1043 2.67 1044 2.67 1047 2.67 1048 2.67 1058 2.67 1062 2.67 + 51 2.67 1045 2.67 1059 2.67 37 2.67 + 1047 0.917 0.306 0.557- 920 2.67 924 2.67 922 2.67 936 2.67 1045 2.67 1046 2.67 1049 2.67 1050 2.67 + 1059 2.67 1063 2.67 1062 2.67 1048 2.67 + 1048 0.972 0.250 0.557- 37 2.67 41 2.67 1032 2.67 1036 2.67 1045 2.67 1046 2.67 1049 2.67 1050 2.67 + 1033 2.67 1047 2.67 25 2.67 39 2.67 + 1049 0.917 0.250 0.594- 922 2.67 910 2.67 924 2.67 1033 2.67 1047 2.67 1048 2.67 1036 2.67 1050 2.67 + + 1050 0.972 0.306 0.594- 39 2.67 1047 2.67 1048 2.67 1062 2.67 55 2.67 1049 2.67 41 2.67 1063 2.67 + + 1051 0.917 0.361 0.368- 926 2.67 928 2.67 1053 2.67 1052 2.67 912 2.67 1039 2.67 1054 2.67 1038 2.67 + + 1052 0.972 0.417 0.368- 1054 2.67 1051 2.67 43 2.67 1053 2.67 45 2.67 1068 2.67 1065 2.67 57 2.67 + + 1053 0.917 0.417 0.406- 928 2.67 926 2.67 930 2.67 1051 2.67 1055 2.67 1054 2.67 942 2.67 1052 2.67 + 1056 2.67 1065 2.67 1069 2.67 1068 2.67 + 1054 0.972 0.361 0.406- 1052 2.67 1056 2.67 1053 2.67 45 2.67 1042 2.67 1051 2.67 43 2.67 47 2.67 + 1055 2.67 1038 2.67 31 2.67 1039 2.67 + 1055 0.917 0.361 0.443- 930 2.67 928 2.67 932 2.67 1053 2.67 1057 2.67 1056 2.67 916 2.67 1054 2.67 + 1043 2.67 1039 2.67 1058 2.67 1042 2.67 + 1056 0.972 0.417 0.443- 1054 2.67 1058 2.67 1055 2.67 47 2.67 45 2.67 49 2.67 1057 2.67 1053 2.67 + 1068 2.67 1072 2.67 1069 2.67 61 2.67 + 1057 0.917 0.417 0.481- 932 2.67 930 2.67 934 2.67 1055 2.67 1059 2.67 1058 2.67 946 2.67 1056 2.67 + 1060 2.67 1069 2.67 1073 2.67 1072 2.67 + 1058 0.972 0.361 0.481- 1056 2.67 1060 2.67 1057 2.67 49 2.67 1046 2.67 1055 2.67 47 2.67 51 2.67 + 1059 2.67 1042 2.67 35 2.67 1043 2.67 + 1059 0.917 0.361 0.519- 934 2.67 932 2.67 936 2.67 1057 2.67 1061 2.67 1060 2.67 920 2.67 1058 2.67 + 1047 2.67 1043 2.67 1062 2.67 1046 2.67 + 1060 0.972 0.417 0.519- 1058 2.67 1062 2.67 1059 2.67 51 2.67 49 2.67 53 2.67 1061 2.67 1057 2.67 + 1072 2.67 1076 2.67 1073 2.67 65 2.67 + 1061 0.917 0.417 0.557- 936 2.67 934 2.67 938 2.67 1059 2.67 1063 2.67 1062 2.67 950 2.67 1060 2.67 + 1064 2.67 1073 2.67 1077 2.67 1076 2.67 + 1062 0.972 0.361 0.557- 1060 2.67 1064 2.67 1061 2.67 53 2.67 1050 2.67 1059 2.67 51 2.67 55 2.67 + 1063 2.67 1046 2.67 39 2.67 1047 2.67 + 1063 0.917 0.361 0.594- 938 2.67 936 2.67 1061 2.67 924 2.67 1064 2.67 1062 2.67 1047 2.67 1050 2.67 + + 1064 0.972 0.417 0.594- 1062 2.67 55 2.67 1063 2.67 53 2.67 1061 2.67 1076 2.67 69 2.67 1077 2.67 + + 1065 0.917 0.472 0.368- 942 2.67 940 2.67 926 2.67 1053 2.67 1067 2.67 1068 2.67 1052 2.67 1066 2.67 + + 1066 0.972 0.528 0.368- 59 2.67 1067 2.67 1068 2.67 1082 2.67 57 2.67 71 2.67 1079 2.67 1065 2.67 + + 1067 0.917 0.528 0.406- 940 2.67 944 2.67 942 2.67 956 2.67 1065 2.67 1066 2.67 1069 2.67 1070 2.67 + 1079 2.67 1083 2.67 1082 2.67 1068 2.67 + 1068 0.972 0.472 0.406- 57 2.67 61 2.67 1052 2.67 1056 2.67 1065 2.67 1066 2.67 1069 2.67 1070 2.67 + 1053 2.67 1067 2.67 45 2.67 59 2.67 + 1069 0.917 0.472 0.443- 942 2.67 946 2.67 944 2.67 930 2.67 1053 2.67 1057 2.67 1067 2.67 1068 2.67 + 1071 2.67 1072 2.67 1056 2.67 1070 2.67 + 1070 0.972 0.528 0.443- 59 2.67 63 2.67 1067 2.67 1068 2.67 1071 2.67 1072 2.67 1082 2.67 1086 2.67 + 75 2.67 1069 2.67 1083 2.67 61 2.67 + 1071 0.917 0.528 0.481- 944 2.67 948 2.67 946 2.67 960 2.67 1069 2.67 1070 2.67 1073 2.67 1074 2.67 + 1083 2.67 1087 2.67 1086 2.67 1072 2.67 + 1072 0.972 0.472 0.481- 61 2.67 65 2.67 1056 2.67 1060 2.67 1069 2.67 1070 2.67 1073 2.67 1074 2.67 + 1057 2.67 1071 2.67 49 2.67 63 2.67 + 1073 0.917 0.472 0.519- 946 2.67 950 2.67 948 2.67 934 2.67 1057 2.67 1061 2.67 1071 2.67 1072 2.67 + 1075 2.67 1076 2.67 1060 2.67 1074 2.67 + 1074 0.972 0.528 0.519- 63 2.67 67 2.67 1071 2.67 1072 2.67 1075 2.67 1076 2.67 1086 2.67 1090 2.67 + 79 2.67 1073 2.67 1087 2.67 65 2.67 + 1075 0.917 0.528 0.557- 948 2.67 952 2.67 950 2.67 964 2.67 1073 2.67 1074 2.67 1077 2.67 1078 2.67 + 1087 2.67 1091 2.67 1090 2.67 1076 2.67 + 1076 0.972 0.472 0.557- 65 2.67 69 2.67 1060 2.67 1064 2.67 1073 2.67 1074 2.67 1077 2.67 1078 2.67 + 1061 2.67 1075 2.67 53 2.67 67 2.67 + 1077 0.917 0.472 0.594- 950 2.67 938 2.67 952 2.67 1061 2.67 1075 2.67 1076 2.67 1064 2.67 1078 2.67 + + 1078 0.972 0.528 0.594- 67 2.67 1075 2.67 1076 2.67 1090 2.67 83 2.67 1077 2.67 69 2.67 1091 2.67 + + 1079 0.917 0.583 0.368- 954 2.67 956 2.67 1081 2.67 1080 2.67 940 2.67 1067 2.67 1082 2.67 1066 2.67 + + 1080 0.972 0.639 0.368- 1082 2.67 1079 2.67 71 2.67 1081 2.67 73 2.67 1096 2.67 1093 2.67 85 2.67 + + 1081 0.917 0.639 0.406- 956 2.67 954 2.67 958 2.67 1079 2.67 1083 2.67 1082 2.67 970 2.67 1080 2.67 + 1084 2.67 1093 2.67 1097 2.67 1096 2.67 + 1082 0.972 0.583 0.406- 1080 2.67 1084 2.67 1081 2.67 73 2.67 1070 2.67 1079 2.67 71 2.67 75 2.67 + 1083 2.67 1066 2.67 59 2.67 1067 2.67 + 1083 0.917 0.583 0.443- 958 2.67 956 2.67 960 2.67 1081 2.67 1085 2.67 1084 2.67 944 2.67 1082 2.67 + 1071 2.67 1067 2.67 1086 2.67 1070 2.67 + 1084 0.972 0.639 0.443- 1082 2.67 1086 2.67 1083 2.67 75 2.67 73 2.67 77 2.67 1085 2.67 1081 2.67 + 1096 2.67 1100 2.67 1097 2.67 89 2.67 + 1085 0.917 0.639 0.481- 960 2.67 958 2.67 962 2.67 1083 2.67 1087 2.67 1086 2.67 974 2.67 1084 2.67 + 1088 2.67 1097 2.67 1101 2.67 1100 2.67 + 1086 0.972 0.583 0.481- 1084 2.67 1088 2.67 1085 2.67 77 2.67 1074 2.67 1083 2.67 75 2.67 79 2.67 + 1087 2.67 1070 2.67 63 2.67 1071 2.67 + 1087 0.917 0.583 0.519- 962 2.67 960 2.67 964 2.67 1085 2.67 1089 2.67 1088 2.67 948 2.67 1086 2.67 + 1075 2.67 1071 2.67 1090 2.67 1074 2.67 + 1088 0.972 0.639 0.519- 1086 2.67 1090 2.67 1087 2.67 79 2.67 77 2.67 81 2.67 1089 2.67 1085 2.67 + 1100 2.67 1104 2.67 1101 2.67 93 2.67 + 1089 0.917 0.639 0.557- 964 2.67 962 2.67 966 2.67 1087 2.67 1091 2.67 1090 2.67 978 2.67 1088 2.67 + 1092 2.67 1101 2.67 1105 2.67 1104 2.67 + 1090 0.972 0.583 0.557- 1088 2.67 1092 2.67 1089 2.67 81 2.67 1078 2.67 1087 2.67 79 2.67 83 2.67 + 1091 2.67 1074 2.67 67 2.67 1075 2.67 + 1091 0.917 0.583 0.594- 966 2.67 964 2.67 1089 2.67 952 2.67 1092 2.67 1090 2.67 1075 2.67 1078 2.67 + + 1092 0.972 0.639 0.594- 1090 2.67 83 2.67 1091 2.67 81 2.67 1089 2.67 1104 2.67 97 2.67 1105 2.67 + + 1093 0.917 0.694 0.368- 970 2.67 968 2.67 954 2.67 1081 2.67 1095 2.67 1096 2.67 1080 2.67 1094 2.67 + + 1094 0.972 0.750 0.368- 87 2.67 1095 2.67 1096 2.67 1110 2.67 85 2.67 99 2.67 1107 2.67 1093 2.67 + + 1095 0.917 0.750 0.406- 968 2.67 972 2.67 970 2.67 984 2.67 1093 2.67 1094 2.67 1097 2.67 1098 2.67 + 1107 2.67 1111 2.67 1110 2.67 1096 2.67 + 1096 0.972 0.694 0.406- 85 2.67 89 2.67 1080 2.67 1084 2.67 1093 2.67 1094 2.67 1097 2.67 1098 2.67 + 1081 2.67 1095 2.67 73 2.67 87 2.67 + 1097 0.917 0.694 0.443- 970 2.67 974 2.67 972 2.67 958 2.67 1081 2.67 1085 2.67 1095 2.67 1096 2.67 + 1099 2.67 1100 2.67 1084 2.67 1098 2.67 + 1098 0.972 0.750 0.443- 87 2.67 91 2.67 1095 2.67 1096 2.67 1099 2.67 1100 2.67 1110 2.67 1114 2.67 + 103 2.67 1097 2.67 1111 2.67 89 2.67 + 1099 0.917 0.750 0.481- 972 2.67 976 2.67 974 2.67 988 2.67 1097 2.67 1098 2.67 1101 2.67 1102 2.67 + 1111 2.67 1115 2.67 1114 2.67 1100 2.67 + 1100 0.972 0.694 0.481- 89 2.67 93 2.67 1084 2.67 1088 2.67 1097 2.67 1098 2.67 1101 2.67 1102 2.67 + 1085 2.67 1099 2.67 77 2.67 91 2.67 + 1101 0.917 0.694 0.519- 974 2.67 978 2.67 976 2.67 962 2.67 1085 2.67 1089 2.67 1099 2.67 1100 2.67 + 1103 2.67 1104 2.67 1088 2.67 1102 2.67 + 1102 0.972 0.750 0.519- 91 2.67 95 2.67 1099 2.67 1100 2.67 1103 2.67 1104 2.67 1114 2.67 1118 2.67 + 107 2.67 1101 2.67 1115 2.67 93 2.67 + 1103 0.917 0.750 0.557- 976 2.67 980 2.67 978 2.67 992 2.67 1101 2.67 1102 2.67 1105 2.67 1106 2.67 + 1115 2.67 1119 2.67 1118 2.67 1104 2.67 + 1104 0.972 0.694 0.557- 93 2.67 97 2.67 1088 2.67 1092 2.67 1101 2.67 1102 2.67 1105 2.67 1106 2.67 + 1089 2.67 1103 2.67 81 2.67 95 2.67 + 1105 0.917 0.694 0.594- 978 2.67 966 2.67 980 2.67 1089 2.67 1103 2.67 1104 2.67 1092 2.67 1106 2.67 + + 1106 0.972 0.750 0.594- 95 2.67 1103 2.67 1104 2.67 1118 2.67 111 2.67 1105 2.67 97 2.67 1119 2.67 + + 1107 0.917 0.806 0.368- 984 2.67 982 2.67 968 2.67 1095 2.67 1109 2.67 1110 2.67 1094 2.67 1108 2.67 + + 1108 0.972 0.861 0.368- 1124 2.67 1121 2.67 113 2.67 1110 2.67 101 2.67 1109 2.67 99 2.67 1107 2.67 + + 1109 0.917 0.861 0.406- 998 2.67 986 2.67 982 2.67 1121 2.67 1125 2.67 1124 2.67 984 2.67 1112 2.67 + 1107 2.67 1108 2.67 1111 2.67 1110 2.67 + 1110 0.972 0.806 0.406- 99 2.67 103 2.67 1094 2.67 1098 2.67 1107 2.67 1108 2.67 1111 2.67 1112 2.67 + 1095 2.67 1109 2.67 87 2.67 101 2.67 + 1111 0.917 0.806 0.443- 984 2.67 988 2.67 986 2.67 972 2.67 1095 2.67 1099 2.67 1109 2.67 1110 2.67 + 1113 2.67 1114 2.67 1098 2.67 1112 2.67 + 1112 0.972 0.861 0.443- 1124 2.67 1128 2.67 1125 2.67 117 2.67 1110 2.67 1113 2.67 1114 2.67 105 2.67 + 101 2.67 1109 2.67 1111 2.67 103 2.67 + 1113 0.917 0.861 0.481- 1002 2.67 990 2.67 986 2.67 1125 2.67 1129 2.67 1128 2.67 988 2.67 1116 2.67 + 1111 2.67 1112 2.67 1115 2.67 1114 2.67 + 1114 0.972 0.806 0.481- 103 2.67 107 2.67 1098 2.67 1102 2.67 1111 2.67 1112 2.67 1115 2.67 1116 2.67 + 1099 2.67 1113 2.67 91 2.67 105 2.67 + 1115 0.917 0.806 0.519- 988 2.67 992 2.67 990 2.67 976 2.67 1099 2.67 1103 2.67 1113 2.67 1114 2.67 + 1117 2.67 1118 2.67 1102 2.67 1116 2.67 + 1116 0.972 0.861 0.519- 1128 2.67 1132 2.67 1129 2.67 121 2.67 1114 2.67 1117 2.67 1118 2.67 109 2.67 + 105 2.67 1113 2.67 1115 2.67 107 2.67 + 1117 0.917 0.861 0.557- 1006 2.67 994 2.67 990 2.67 1129 2.67 1133 2.67 1132 2.67 992 2.67 1120 2.67 + 1115 2.67 1116 2.67 1119 2.67 1118 2.67 + 1118 0.972 0.806 0.557- 107 2.67 111 2.67 1102 2.67 1106 2.67 1115 2.67 1116 2.67 1119 2.67 1120 2.67 + 1103 2.67 1117 2.67 95 2.67 109 2.67 + 1119 0.917 0.806 0.594- 992 2.67 980 2.67 994 2.67 1103 2.67 1117 2.67 1118 2.67 1106 2.67 1120 2.67 + + 1120 0.972 0.861 0.594- 1132 2.67 125 2.67 1133 2.67 1118 2.67 109 2.67 1117 2.67 111 2.67 1119 2.67 + + 1121 0.917 0.917 0.368- 982 2.67 998 2.67 1109 2.67 1108 2.67 996 2.67 1123 2.67 1124 2.67 1122 2.67 + + 1122 0.972 0.972 0.368- 115 2.67 1012 2.67 1123 2.67 1124 2.67 113 2.67 1121 2.67 1 2.67 1009 2.67 + + 1123 0.917 0.972 0.406- 996 2.67 1000 2.67 998 2.67 886 2.67 1009 2.67 1013 2.67 1121 2.67 1122 2.67 + 1125 2.67 1126 2.67 1012 2.67 1124 2.67 + 1124 0.972 0.917 0.406- 1108 2.67 1112 2.67 1109 2.67 101 2.67 117 2.67 113 2.67 1121 2.67 1122 2.67 + 1125 2.67 1126 2.67 115 2.67 1123 2.67 + 1125 0.917 0.917 0.443- 986 2.67 998 2.67 1002 2.67 1109 2.67 1113 2.67 1112 2.67 1000 2.67 1123 2.67 + 1124 2.67 1127 2.67 1128 2.67 1126 2.67 + 1126 0.972 0.972 0.443- 115 2.67 119 2.67 1012 2.67 1016 2.67 1123 2.67 1124 2.67 1127 2.67 1128 2.67 + 1013 2.67 1125 2.67 5 2.67 117 2.67 + 1127 0.917 0.972 0.481- 1000 2.67 1004 2.67 1002 2.67 890 2.67 1013 2.67 1017 2.67 1125 2.67 1126 2.67 + 1129 2.67 1130 2.67 1016 2.67 1128 2.67 + 1128 0.972 0.917 0.481- 1112 2.67 1116 2.67 1113 2.67 105 2.67 121 2.67 117 2.67 1125 2.67 1126 2.67 + 1129 2.67 1130 2.67 119 2.67 1127 2.67 + 1129 0.917 0.917 0.519- 990 2.67 1002 2.67 1006 2.67 1113 2.67 1117 2.67 1116 2.67 1004 2.67 1127 2.67 + 1128 2.67 1131 2.67 1132 2.67 1130 2.67 + 1130 0.972 0.972 0.519- 119 2.67 123 2.67 1016 2.67 1020 2.67 1127 2.67 1128 2.67 1131 2.67 1132 2.67 + 1017 2.67 1129 2.67 9 2.67 121 2.67 + 1131 0.917 0.972 0.557- 1004 2.67 1008 2.67 1006 2.67 894 2.67 1017 2.67 1021 2.67 1129 2.67 1130 2.67 + 1133 2.67 1134 2.67 1020 2.67 1132 2.67 + 1132 0.972 0.917 0.557- 1116 2.67 1120 2.67 1117 2.67 109 2.67 125 2.67 121 2.67 1129 2.67 1130 2.67 + 1133 2.67 1134 2.67 123 2.67 1131 2.67 + 1133 0.917 0.917 0.594- 994 2.67 1006 2.67 1117 2.67 1008 2.67 1120 2.67 1131 2.67 1132 2.67 1134 2.67 + + 1134 0.972 0.972 0.594- 123 2.67 1020 2.67 1131 2.67 1132 2.67 1021 2.67 125 2.67 13 2.67 1133 2.67 + + 1135 0.398 0.442 0.725- 1142 0.99 1147 1.01 1148 1.07 1136 1.43 + 1136 0.429 0.469 0.719- 1145 0.99 1141 1.01 1135 1.43 1137 1.53 + 1137 0.438 0.466 0.689- 1146 0.99 1139 1.01 1138 1.43 1136 1.53 + 1138 0.469 0.493 0.682- 1144 0.99 1143 1.01 1137 1.43 1149 1.77 + 1139 0.415 0.472 0.677- 1137 1.01 + 1140 0.506 0.512 0.641- 1149 1.21 + 1141 0.452 0.463 0.730- 1136 1.01 + 1142 0.407 0.415 0.721- 1135 0.99 + 1143 0.492 0.487 0.694- 1138 1.01 + 1144 0.460 0.520 0.686- 1138 0.99 + 1145 0.420 0.496 0.723- 1136 0.99 + 1146 0.447 0.439 0.684- 1137 0.99 + 1147 0.374 0.448 0.714- 1135 1.01 + 1148 0.391 0.444 0.746- 1135 1.07 + 1149 0.480 0.489 0.647- 1140 1.21 1138 1.77 573 2.72 + + LATTYP: Found a simple tetragonal cell. + ALAT = 33.9300000000 + C/A-ratio = 1.4736221633 + + Lattice vectors: + + A1 = ( 33.9300000000, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 33.9300000000, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 50.0000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + + + irot : 1 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 1 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + + rotmap: + ( 1-> 1) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) + ( 6-> 6) ( 7-> 7) ( 8-> 8) ( 9-> 9) ( 10-> 10) + ( 11-> 11) ( 12-> 12) ( 13-> 13) ( 14-> 14) ( 15-> 15) + ( 16-> 16) ( 17-> 17) ( 18-> 18) ( 19-> 19) ( 20-> 20) + ( 21-> 21) ( 22-> 22) ( 23-> 23) ( 24-> 24) ( 25-> 25) + ( 26-> 26) ( 27-> 27) ( 28-> 28) ( 29-> 29) ( 30-> 30) + ( 31-> 31) ( 32-> 32) ( 33-> 33) ( 34-> 34) ( 35-> 35) + ( 36-> 36) ( 37-> 37) ( 38-> 38) ( 39-> 39) ( 40-> 40) + ( 41-> 41) ( 42-> 42) ( 43-> 43) ( 44-> 44) ( 45-> 45) + ( 46-> 46) ( 47-> 47) ( 48-> 48) ( 49-> 49) ( 50-> 50) + ( 51-> 51) ( 52-> 52) ( 53-> 53) ( 54-> 54) ( 55-> 55) + ( 56-> 56) ( 57-> 57) ( 58-> 58) ( 59-> 59) ( 60-> 60) + ( 61-> 61) ( 62-> 62) ( 63-> 63) ( 64-> 64) ( 65-> 65) + ( 66-> 66) ( 67-> 67) ( 68-> 68) ( 69-> 69) ( 70-> 70) + ( 71-> 71) ( 72-> 72) ( 73-> 73) ( 74-> 74) ( 75-> 75) + ( 76-> 76) ( 77-> 77) ( 78-> 78) ( 79-> 79) ( 80-> 80) + ( 81-> 81) ( 82-> 82) ( 83-> 83) ( 84-> 84) ( 85-> 85) + ( 86-> 86) ( 87-> 87) ( 88-> 88) ( 89-> 89) ( 90-> 90) + ( 91-> 91) ( 92-> 92) ( 93-> 93) ( 94-> 94) ( 95-> 95) + ( 96-> 96) ( 97-> 97) ( 98-> 98) ( 99-> 99) ( 100-> 100) + ( 101-> 101) ( 102-> 102) ( 103-> 103) ( 104-> 104) ( 105-> 105) + ( 106-> 106) ( 107-> 107) ( 108-> 108) ( 109-> 109) ( 110-> 110) + ( 111-> 111) ( 112-> 112) ( 113-> 113) ( 114-> 114) ( 115-> 115) + ( 116-> 116) ( 117-> 117) ( 118-> 118) ( 119-> 119) ( 120-> 120) + ( 121-> 121) ( 122-> 122) ( 123-> 123) ( 124-> 124) ( 125-> 125) + ( 126-> 126) ( 127-> 127) ( 128-> 128) ( 129-> 129) ( 130-> 130) + ( 131-> 131) ( 132-> 132) ( 133-> 133) ( 134-> 134) ( 135-> 135) + ( 136-> 136) ( 137-> 137) ( 138-> 138) ( 139-> 139) ( 140-> 140) + ( 141-> 141) ( 142-> 142) ( 143-> 143) ( 144-> 144) ( 145-> 145) + ( 146-> 146) ( 147-> 147) ( 148-> 148) ( 149-> 149) ( 150-> 150) + ( 151-> 151) ( 152-> 152) ( 153-> 153) ( 154-> 154) ( 155-> 155) + ( 156-> 156) ( 157-> 157) ( 158-> 158) ( 159-> 159) ( 160-> 160) + ( 161-> 161) ( 162-> 162) ( 163-> 163) ( 164-> 164) ( 165-> 165) + ( 166-> 166) ( 167-> 167) ( 168-> 168) ( 169-> 169) ( 170-> 170) + ( 171-> 171) ( 172-> 172) ( 173-> 173) ( 174-> 174) ( 175-> 175) + ( 176-> 176) ( 177-> 177) ( 178-> 178) ( 179-> 179) ( 180-> 180) + ( 181-> 181) ( 182-> 182) ( 183-> 183) ( 184-> 184) ( 185-> 185) + ( 186-> 186) ( 187-> 187) ( 188-> 188) ( 189-> 189) ( 190-> 190) + ( 191-> 191) ( 192-> 192) ( 193-> 193) ( 194-> 194) ( 195-> 195) + ( 196-> 196) ( 197-> 197) ( 198-> 198) ( 199-> 199) ( 200-> 200) + ( 201-> 201) ( 202-> 202) ( 203-> 203) ( 204-> 204) ( 205-> 205) + ( 206-> 206) ( 207-> 207) ( 208-> 208) ( 209-> 209) ( 210-> 210) + ( 211-> 211) ( 212-> 212) ( 213-> 213) ( 214-> 214) ( 215-> 215) + ( 216-> 216) ( 217-> 217) ( 218-> 218) ( 219-> 219) ( 220-> 220) + ( 221-> 221) ( 222-> 222) ( 223-> 223) ( 224-> 224) ( 225-> 225) + ( 226-> 226) ( 227-> 227) ( 228-> 228) ( 229-> 229) ( 230-> 230) + ( 231-> 231) ( 232-> 232) ( 233-> 233) ( 234-> 234) ( 235-> 235) + ( 236-> 236) ( 237-> 237) ( 238-> 238) ( 239-> 239) ( 240-> 240) + ( 241-> 241) ( 242-> 242) ( 243-> 243) ( 244-> 244) ( 245-> 245) + ( 246-> 246) ( 247-> 247) ( 248-> 248) ( 249-> 249) ( 250-> 250) + ( 251-> 251) ( 252-> 252) ( 253-> 253) ( 254-> 254) ( 255-> 255) + ( 256-> 256) ( 257-> 257) ( 258-> 258) ( 259-> 259) ( 260-> 260) + ( 261-> 261) ( 262-> 262) ( 263-> 263) ( 264-> 264) ( 265-> 265) + ( 266-> 266) ( 267-> 267) ( 268-> 268) ( 269-> 269) ( 270-> 270) + ( 271-> 271) ( 272-> 272) ( 273-> 273) ( 274-> 274) ( 275-> 275) + ( 276-> 276) ( 277-> 277) ( 278-> 278) ( 279-> 279) ( 280-> 280) + ( 281-> 281) ( 282-> 282) ( 283-> 283) ( 284-> 284) ( 285-> 285) + ( 286-> 286) ( 287-> 287) ( 288-> 288) ( 289-> 289) ( 290-> 290) + ( 291-> 291) ( 292-> 292) ( 293-> 293) ( 294-> 294) ( 295-> 295) + ( 296-> 296) ( 297-> 297) ( 298-> 298) ( 299-> 299) ( 300-> 300) + ( 301-> 301) ( 302-> 302) ( 303-> 303) ( 304-> 304) ( 305-> 305) + ( 306-> 306) ( 307-> 307) ( 308-> 308) ( 309-> 309) ( 310-> 310) + ( 311-> 311) ( 312-> 312) ( 313-> 313) ( 314-> 314) ( 315-> 315) + ( 316-> 316) ( 317-> 317) ( 318-> 318) ( 319-> 319) ( 320-> 320) + ( 321-> 321) ( 322-> 322) ( 323-> 323) ( 324-> 324) ( 325-> 325) + ( 326-> 326) ( 327-> 327) ( 328-> 328) ( 329-> 329) ( 330-> 330) + ( 331-> 331) ( 332-> 332) ( 333-> 333) ( 334-> 334) ( 335-> 335) + ( 336-> 336) ( 337-> 337) ( 338-> 338) ( 339-> 339) ( 340-> 340) + ( 341-> 341) ( 342-> 342) ( 343-> 343) ( 344-> 344) ( 345-> 345) + ( 346-> 346) ( 347-> 347) ( 348-> 348) ( 349-> 349) ( 350-> 350) + ( 351-> 351) ( 352-> 352) ( 353-> 353) ( 354-> 354) ( 355-> 355) + ( 356-> 356) ( 357-> 357) ( 358-> 358) ( 359-> 359) ( 360-> 360) + ( 361-> 361) ( 362-> 362) ( 363-> 363) ( 364-> 364) ( 365-> 365) + ( 366-> 366) ( 367-> 367) ( 368-> 368) ( 369-> 369) ( 370-> 370) + ( 371-> 371) ( 372-> 372) ( 373-> 373) ( 374-> 374) ( 375-> 375) + ( 376-> 376) ( 377-> 377) ( 378-> 378) ( 379-> 379) ( 380-> 380) + ( 381-> 381) ( 382-> 382) ( 383-> 383) ( 384-> 384) ( 385-> 385) + ( 386-> 386) ( 387-> 387) ( 388-> 388) ( 389-> 389) ( 390-> 390) + ( 391-> 391) ( 392-> 392) ( 393-> 393) ( 394-> 394) ( 395-> 395) + ( 396-> 396) ( 397-> 397) ( 398-> 398) ( 399-> 399) ( 400-> 400) + ( 401-> 401) ( 402-> 402) ( 403-> 403) ( 404-> 404) ( 405-> 405) + ( 406-> 406) ( 407-> 407) ( 408-> 408) ( 409-> 409) ( 410-> 410) + ( 411-> 411) ( 412-> 412) ( 413-> 413) ( 414-> 414) ( 415-> 415) + ( 416-> 416) ( 417-> 417) ( 418-> 418) ( 419-> 419) ( 420-> 420) + ( 421-> 421) ( 422-> 422) ( 423-> 423) ( 424-> 424) ( 425-> 425) + ( 426-> 426) ( 427-> 427) ( 428-> 428) ( 429-> 429) ( 430-> 430) + ( 431-> 431) ( 432-> 432) ( 433-> 433) ( 434-> 434) ( 435-> 435) + ( 436-> 436) ( 437-> 437) ( 438-> 438) ( 439-> 439) ( 440-> 440) + ( 441-> 441) ( 442-> 442) ( 443-> 443) ( 444-> 444) ( 445-> 445) + ( 446-> 446) ( 447-> 447) ( 448-> 448) ( 449-> 449) ( 450-> 450) + ( 451-> 451) ( 452-> 452) ( 453-> 453) ( 454-> 454) ( 455-> 455) + ( 456-> 456) ( 457-> 457) ( 458-> 458) ( 459-> 459) ( 460-> 460) + ( 461-> 461) ( 462-> 462) ( 463-> 463) ( 464-> 464) ( 465-> 465) + ( 466-> 466) ( 467-> 467) ( 468-> 468) ( 469-> 469) ( 470-> 470) + ( 471-> 471) ( 472-> 472) ( 473-> 473) ( 474-> 474) ( 475-> 475) + ( 476-> 476) ( 477-> 477) ( 478-> 478) ( 479-> 479) ( 480-> 480) + ( 481-> 481) ( 482-> 482) ( 483-> 483) ( 484-> 484) ( 485-> 485) + ( 486-> 486) ( 487-> 487) ( 488-> 488) ( 489-> 489) ( 490-> 490) + ( 491-> 491) ( 492-> 492) ( 493-> 493) ( 494-> 494) ( 495-> 495) + ( 496-> 496) ( 497-> 497) ( 498-> 498) ( 499-> 499) ( 500-> 500) + ( 501-> 501) ( 502-> 502) ( 503-> 503) ( 504-> 504) ( 505-> 505) + ( 506-> 506) ( 507-> 507) ( 508-> 508) ( 509-> 509) ( 510-> 510) + ( 511-> 511) ( 512-> 512) ( 513-> 513) ( 514-> 514) ( 515-> 515) + ( 516-> 516) ( 517-> 517) ( 518-> 518) ( 519-> 519) ( 520-> 520) + ( 521-> 521) ( 522-> 522) ( 523-> 523) ( 524-> 524) ( 525-> 525) + ( 526-> 526) ( 527-> 527) ( 528-> 528) ( 529-> 529) ( 530-> 530) + ( 531-> 531) ( 532-> 532) ( 533-> 533) ( 534-> 534) ( 535-> 535) + ( 536-> 536) ( 537-> 537) ( 538-> 538) ( 539-> 539) ( 540-> 540) + ( 541-> 541) ( 542-> 542) ( 543-> 543) ( 544-> 544) ( 545-> 545) + ( 546-> 546) ( 547-> 547) ( 548-> 548) ( 549-> 549) ( 550-> 550) + ( 551-> 551) ( 552-> 552) ( 553-> 553) ( 554-> 554) ( 555-> 555) + ( 556-> 556) ( 557-> 557) ( 558-> 558) ( 559-> 559) ( 560-> 560) + ( 561-> 561) ( 562-> 562) ( 563-> 563) ( 564-> 564) ( 565-> 565) + ( 566-> 566) ( 567-> 567) ( 568-> 568) ( 569-> 569) ( 570-> 570) + ( 571-> 571) ( 572-> 572) ( 573-> 573) ( 574-> 574) ( 575-> 575) + ( 576-> 576) ( 577-> 577) ( 578-> 578) ( 579-> 579) ( 580-> 580) + ( 581-> 581) ( 582-> 582) ( 583-> 583) ( 584-> 584) ( 585-> 585) + ( 586-> 586) ( 587-> 587) ( 588-> 588) ( 589-> 589) ( 590-> 590) + ( 591-> 591) ( 592-> 592) ( 593-> 593) ( 594-> 594) ( 595-> 595) + ( 596-> 596) ( 597-> 597) ( 598-> 598) ( 599-> 599) ( 600-> 600) + ( 601-> 601) ( 602-> 602) ( 603-> 603) ( 604-> 604) ( 605-> 605) + ( 606-> 606) ( 607-> 607) ( 608-> 608) ( 609-> 609) ( 610-> 610) + ( 611-> 611) ( 612-> 612) ( 613-> 613) ( 614-> 614) ( 615-> 615) + ( 616-> 616) ( 617-> 617) ( 618-> 618) ( 619-> 619) ( 620-> 620) + ( 621-> 621) ( 622-> 622) ( 623-> 623) ( 624-> 624) ( 625-> 625) + ( 626-> 626) ( 627-> 627) ( 628-> 628) ( 629-> 629) ( 630-> 630) + ( 631-> 631) ( 632-> 632) ( 633-> 633) ( 634-> 634) ( 635-> 635) + ( 636-> 636) ( 637-> 637) ( 638-> 638) ( 639-> 639) ( 640-> 640) + ( 641-> 641) ( 642-> 642) ( 643-> 643) ( 644-> 644) ( 645-> 645) + ( 646-> 646) ( 647-> 647) ( 648-> 648) ( 649-> 649) ( 650-> 650) + ( 651-> 651) ( 652-> 652) ( 653-> 653) ( 654-> 654) ( 655-> 655) + ( 656-> 656) ( 657-> 657) ( 658-> 658) ( 659-> 659) ( 660-> 660) + ( 661-> 661) ( 662-> 662) ( 663-> 663) ( 664-> 664) ( 665-> 665) + ( 666-> 666) ( 667-> 667) ( 668-> 668) ( 669-> 669) ( 670-> 670) + ( 671-> 671) ( 672-> 672) ( 673-> 673) ( 674-> 674) ( 675-> 675) + ( 676-> 676) ( 677-> 677) ( 678-> 678) ( 679-> 679) ( 680-> 680) + ( 681-> 681) ( 682-> 682) ( 683-> 683) ( 684-> 684) ( 685-> 685) + ( 686-> 686) ( 687-> 687) ( 688-> 688) ( 689-> 689) ( 690-> 690) + ( 691-> 691) ( 692-> 692) ( 693-> 693) ( 694-> 694) ( 695-> 695) + ( 696-> 696) ( 697-> 697) ( 698-> 698) ( 699-> 699) ( 700-> 700) + ( 701-> 701) ( 702-> 702) ( 703-> 703) ( 704-> 704) ( 705-> 705) + ( 706-> 706) ( 707-> 707) ( 708-> 708) ( 709-> 709) ( 710-> 710) + ( 711-> 711) ( 712-> 712) ( 713-> 713) ( 714-> 714) ( 715-> 715) + ( 716-> 716) ( 717-> 717) ( 718-> 718) ( 719-> 719) ( 720-> 720) + ( 721-> 721) ( 722-> 722) ( 723-> 723) ( 724-> 724) ( 725-> 725) + ( 726-> 726) ( 727-> 727) ( 728-> 728) ( 729-> 729) ( 730-> 730) + ( 731-> 731) ( 732-> 732) ( 733-> 733) ( 734-> 734) ( 735-> 735) + ( 736-> 736) ( 737-> 737) ( 738-> 738) ( 739-> 739) ( 740-> 740) + ( 741-> 741) ( 742-> 742) ( 743-> 743) ( 744-> 744) ( 745-> 745) + ( 746-> 746) ( 747-> 747) ( 748-> 748) ( 749-> 749) ( 750-> 750) + ( 751-> 751) ( 752-> 752) ( 753-> 753) ( 754-> 754) ( 755-> 755) + ( 756-> 756) ( 757-> 757) ( 758-> 758) ( 759-> 759) ( 760-> 760) + ( 761-> 761) ( 762-> 762) ( 763-> 763) ( 764-> 764) ( 765-> 765) + ( 766-> 766) ( 767-> 767) ( 768-> 768) ( 769-> 769) ( 770-> 770) + ( 771-> 771) ( 772-> 772) ( 773-> 773) ( 774-> 774) ( 775-> 775) + ( 776-> 776) ( 777-> 777) ( 778-> 778) ( 779-> 779) ( 780-> 780) + ( 781-> 781) ( 782-> 782) ( 783-> 783) ( 784-> 784) ( 785-> 785) + ( 786-> 786) ( 787-> 787) ( 788-> 788) ( 789-> 789) ( 790-> 790) + ( 791-> 791) ( 792-> 792) ( 793-> 793) ( 794-> 794) ( 795-> 795) + ( 796-> 796) ( 797-> 797) ( 798-> 798) ( 799-> 799) ( 800-> 800) + ( 801-> 801) ( 802-> 802) ( 803-> 803) ( 804-> 804) ( 805-> 805) + ( 806-> 806) ( 807-> 807) ( 808-> 808) ( 809-> 809) ( 810-> 810) + ( 811-> 811) ( 812-> 812) ( 813-> 813) ( 814-> 814) ( 815-> 815) + ( 816-> 816) ( 817-> 817) ( 818-> 818) ( 819-> 819) ( 820-> 820) + ( 821-> 821) ( 822-> 822) ( 823-> 823) ( 824-> 824) ( 825-> 825) + ( 826-> 826) ( 827-> 827) ( 828-> 828) ( 829-> 829) ( 830-> 830) + ( 831-> 831) ( 832-> 832) ( 833-> 833) ( 834-> 834) ( 835-> 835) + ( 836-> 836) ( 837-> 837) ( 838-> 838) ( 839-> 839) ( 840-> 840) + ( 841-> 841) ( 842-> 842) ( 843-> 843) ( 844-> 844) ( 845-> 845) + ( 846-> 846) ( 847-> 847) ( 848-> 848) ( 849-> 849) ( 850-> 850) + ( 851-> 851) ( 852-> 852) ( 853-> 853) ( 854-> 854) ( 855-> 855) + ( 856-> 856) ( 857-> 857) ( 858-> 858) ( 859-> 859) ( 860-> 860) + ( 861-> 861) ( 862-> 862) ( 863-> 863) ( 864-> 864) ( 865-> 865) + ( 866-> 866) ( 867-> 867) ( 868-> 868) ( 869-> 869) ( 870-> 870) + ( 871-> 871) ( 872-> 872) ( 873-> 873) ( 874-> 874) ( 875-> 875) + ( 876-> 876) ( 877-> 877) ( 878-> 878) ( 879-> 879) ( 880-> 880) + ( 881-> 881) ( 882-> 882) ( 883-> 883) ( 884-> 884) ( 885-> 885) + ( 886-> 886) ( 887-> 887) ( 888-> 888) ( 889-> 889) ( 890-> 890) + ( 891-> 891) ( 892-> 892) ( 893-> 893) ( 894-> 894) ( 895-> 895) + ( 896-> 896) ( 897-> 897) ( 898-> 898) ( 899-> 899) ( 900-> 900) + ( 901-> 901) ( 902-> 902) ( 903-> 903) ( 904-> 904) ( 905-> 905) + ( 906-> 906) ( 907-> 907) ( 908-> 908) ( 909-> 909) ( 910-> 910) + ( 911-> 911) ( 912-> 912) ( 913-> 913) ( 914-> 914) ( 915-> 915) + ( 916-> 916) ( 917-> 917) ( 918-> 918) ( 919-> 919) ( 920-> 920) + ( 921-> 921) ( 922-> 922) ( 923-> 923) ( 924-> 924) ( 925-> 925) + ( 926-> 926) ( 927-> 927) ( 928-> 928) ( 929-> 929) ( 930-> 930) + ( 931-> 931) ( 932-> 932) ( 933-> 933) ( 934-> 934) ( 935-> 935) + ( 936-> 936) ( 937-> 937) ( 938-> 938) ( 939-> 939) ( 940-> 940) + ( 941-> 941) ( 942-> 942) ( 943-> 943) ( 944-> 944) ( 945-> 945) + ( 946-> 946) ( 947-> 947) ( 948-> 948) ( 949-> 949) ( 950-> 950) + ( 951-> 951) ( 952-> 952) ( 953-> 953) ( 954-> 954) ( 955-> 955) + ( 956-> 956) ( 957-> 957) ( 958-> 958) ( 959-> 959) ( 960-> 960) + ( 961-> 961) ( 962-> 962) ( 963-> 963) ( 964-> 964) ( 965-> 965) + ( 966-> 966) ( 967-> 967) ( 968-> 968) ( 969-> 969) ( 970-> 970) + ( 971-> 971) ( 972-> 972) ( 973-> 973) ( 974-> 974) ( 975-> 975) + ( 976-> 976) ( 977-> 977) ( 978-> 978) ( 979-> 979) ( 980-> 980) + ( 981-> 981) ( 982-> 982) ( 983-> 983) ( 984-> 984) ( 985-> 985) + ( 986-> 986) ( 987-> 987) ( 988-> 988) ( 989-> 989) ( 990-> 990) + ( 991-> 991) ( 992-> 992) ( 993-> 993) ( 994-> 994) ( 995-> 995) + ( 996-> 996) ( 997-> 997) ( 998-> 998) ( 999-> 999) (1000->1000) + (1001->1001) (1002->1002) (1003->1003) (1004->1004) (1005->1005) + (1006->1006) (1007->1007) (1008->1008) (1009->1009) (1010->1010) + (1011->1011) (1012->1012) (1013->1013) (1014->1014) (1015->1015) + (1016->1016) (1017->1017) (1018->1018) (1019->1019) (1020->1020) + (1021->1021) (1022->1022) (1023->1023) (1024->1024) (1025->1025) + (1026->1026) (1027->1027) (1028->1028) (1029->1029) (1030->1030) + (1031->1031) (1032->1032) (1033->1033) (1034->1034) (1035->1035) + (1036->1036) (1037->1037) (1038->1038) (1039->1039) (1040->1040) + (1041->1041) (1042->1042) (1043->1043) (1044->1044) (1045->1045) + (1046->1046) (1047->1047) (1048->1048) (1049->1049) (1050->1050) + (1051->1051) (1052->1052) (1053->1053) (1054->1054) (1055->1055) + (1056->1056) (1057->1057) (1058->1058) 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Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 7504 + number of dos NEDOS = 301 number of ions NIONS = 1149 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1286 max aug-charges IRDMAX= 3919 + dimension x,y,z NGX = 168 NGY = 168 NGZ = 250 + dimension x,y,z NGXF= 288 NGYF= 288 NGZF= 420 + support grid NGXF= 288 NGYF= 288 NGZF= 420 + ions per type = 1134 4 10 1 + NGX,Y,Z is equivalent to a cutoff of 8.23, 8.23, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 14.11, 14.11, 13.96 a.u. + + SYSTEM = Butanethiol on Ag 100 surface, 3-layer s + POSCAR = Ag C H S + + Startparameter for this run: + NWRITE = 3 write-flag & timer + PREC = medium normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 55.33 55.33 81.54*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = 1 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00200 -0.00200 -0.00200 -0.00200 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.4000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.16E+47 mass= -0.263E-25a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 107.87 12.01 1.00 32.07 + Ionic Valenz + ZVAL = 11.00 4.00 1.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 12506.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.33E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 50.10 338.08 + Fermi-wavevector in a.u.,A,eV,Ry = 0.984166 1.859804 13.178370 0.968583 + Thomas-Fermi vector in A = 2.115379 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Parameters of functionals: + PE: + No parameter + + Van der Waals corrections + IVDW = 0 specifies the selected vdW correction + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS 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: 215802. kBytes + fftplans : 631153. kBytes + grid : 1541449. kBytes + one-center : 8934. kBytes + wavefun : 32003599. kBytes + + INWAV: cpu time 0.0001: real time 0.0003 + Broyden mixing: mesh for mixing (old mesh) + NGX =111 NGY =111 NGZ =163 + (NGX =288 NGY =288 NGZ =420) + gives a total of ****** points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 12506.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1217 + Maximum index for augmentation-charges 1829 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.046 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 3 + + FEWALD: cpu time 12.9513: real time 12.9867 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.4472: real time 0.7954 + SETDIJ: cpu time 0.3265: real time 0.3275 + EDDAV: cpu time 83.8046: real time 84.7212 + DOS: cpu time 0.0030: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 84.5819: real time 85.8686 + + eigenvalue-minimisations : 15848 + total energy-change (2. order) : 0.1108309E+06 (-0.5629436E+06) + number of electron 12506.0000000 magnetization + augmentation part 12506.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 39801.56787930 + Ewald energy TEWEN = 26626085.72452065 + -Hartree energ DENC = -27807481.33228888 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -11401.14253121 + PAW double counting 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Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 0.1238: real time 0.1244 + SETDIJ: cpu time 0.3286: real time 0.3297 + EDDIAG: cpu time 8.0765: real time 8.7228 +WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3454 + RMM-DIIS: cpu time 13.7859: real time 13.8320 + ORTHCH: cpu time 3.5787: real time 3.6213 + DOS: cpu time 0.0033: real time 0.0033 + CHARGE: cpu time 2.1150: real time 2.1360 + MIXING: cpu time 0.6106: real time 0.6128 + -------------------------------------------- + LOOP: cpu time 28.6225: real time 29.3823 + + eigenvalue-minimisations : 10986 + total energy-change (2. order) :-0.1507625E-03 (-0.1648619E-06) + number of electron 12505.9963129 magnetization + augmentation part 5938.6877265 magnetization + + Broyden mixing: + rms(total) = 0.15726E-03 rms(broyden)= 0.15722E-03 + rms(prec ) = 0.22552E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1971 + 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-3.204239 0.526043 -1.599685 + 13.27686 15.07403 37.31170 -0.617756 -0.086826 1.101566 + 16.27702 16.59740 32.36360 -3.385451 -3.699998 -0.248340 + ----------------------------------------------------------------------------------- + total drift: -0.017662 -0.060200 1.069041 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -2531.90367512 eV + + energy without entropy= -2531.13084032 energy(sigma->0) = -2531.64606352 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.4340: real time 0.4355 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 1688.6247: real time 1724.6703 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 34430937. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj : 215802. kBytes + fftplans : 631153. kBytes + grid : 1541449. kBytes + one-center : 8934. kBytes + wavefun : 32003599. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1859.410 + User time (sec): 1768.874 + System time (sec): 90.535 + Elapsed time (sec): 1897.504 + + Maximum memory used (kb): 35942336. + Average memory used (kb): N/A + + Minor page faults: 3279046 + Major page faults: 24694 + Voluntary context switches: 79043 diff --git a/VASP/bench2/NLR-results/2GPU_KPAR1/job.slurm b/VASP/bench2/NLR-results/2GPU_KPAR1/job.slurm new file mode 100644 index 0000000..412b6a6 --- /dev/null +++ b/VASP/bench2/NLR-results/2GPU_KPAR1/job.slurm @@ -0,0 +1,17 @@ +#!/bin/bash + +#SBATCH --account=hpcapps +#SBATCH --nodes=1 +#SBATCH --gpus=2 +#SBATCH --ntasks-per-node=2 +#SBATCH --cpus-per-task=1 +#SBATCH --time=02:00:00 +#SBATCH --job-name=vasp-bench2 +#SBATCH --mem=170G + +export MPICH_GPU_SUPPORT_ENABLED=1 + +module load vasp/6.5.1 +module list &> mlist + +time srun vasp_gam diff --git a/VASP/bench2/NLR-results/2GPU_KPAR1/vasprun.xml b/VASP/bench2/NLR-results/2GPU_KPAR1/vasprun.xml new file mode 100644 index 0000000..62e0e73 --- /dev/null +++ b/VASP/bench2/NLR-results/2GPU_KPAR1/vasprun.xml @@ -0,0 +1,16900 @@ + + + + vasp + 6.5.1 + 10Mar25 (build Sep 17 2025 13:25:28) gamma-only parallel + LinuxNV + 2025 09 22 + 17:03:31 + + + Butanethiol on Ag 100 surface, 3-layer slab + 0 + MEDIUM + Fast + 2 + 4 + 0.00000100 + 1 + 1 + 400.00000000 + 0.40000000 + A + T + 1 + 0.10000000 + 3 + 1 + T + T + PE + + + + + + 33.93000000 0.00000000 0.00000000 + 0.00000000 33.93000000 0.00000000 + 0.00000000 0.00000000 50.00000000 + + 57562.24500000 + + 0.02947244 0.00000000 0.00000000 + 0.00000000 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0.49231969 0.48655113 0.69357104 + 0.46000978 0.51992732 0.68615200 + 0.41982514 0.49614232 0.72291102 + 0.44683495 0.43873646 0.68438704 + 0.37434041 0.44832765 0.71372600 + 0.39130156 0.44426858 0.74623402 + 0.47972370 0.48916581 0.64727200 + + + diff --git a/VASP/bench2/NLR-results/4GPU_KPAR1/OUTCAR b/VASP/bench2/NLR-results/4GPU_KPAR1/OUTCAR new file mode 100644 index 0000000..846e8a8 --- /dev/null +++ b/VASP/bench2/NLR-results/4GPU_KPAR1/OUTCAR @@ -0,0 +1,339858 @@ + vasp.6.5.1 10Mar25 (build Sep 17 2025 13:25:28) gamma-only + executed on LinuxNV date 2025.09.22 17:04:08 + running 4 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 4 cores, 1 groups + distr: one band on NCORE= 1 cores, 4 groups + Offloading initialized ... 4 GPUs detected + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = Butanethiol on Ag 100 surface, 3-layer slab + ISTART = 0 + ICHARG = 2 + LMAXPAW = 1 + NWRITE = 3 + GGA = PE + ENCUT = 400.0 + PREC = MEDIUM + NELMIN = 4 + EDIFF = 1E-6 + LREAL = A + ISMEAR = 1 + SIGMA = 0.1 + POTIM = 0.4 + NCORE = 1 + LPLANE = .TRUE. + ALGO = Fast + NBLOCK = 1 + KBLOCK = 1 + LWAVE = .TRUE. + LCHARG = .TRUE. + + POTCAR: PAW_PBE Ag 06Sep2000 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + POTCAR: PAW_PBE S 17Jan2003 + POTCAR: PAW_PBE Ag 06Sep2000 + VRHFIN =Ag : s1 d10 + LEXCH = PE + EATOM = 1037.4134 eV, 76.2477 Ry + + TITEL = PAW_PBE Ag 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 107.868; ZVAL = 11.000 mass and valenz + RCORE = 2.400 outmost cutoff radius + RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A) + ENMAX = 249.846; ENMIN = 187.385 eV + RCLOC = 1.962 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 412.496 + DEXC = -.047 + RMAX = 2.917 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.416 radius for radial grids + QCUT = -4.285; QGAM = 8.570 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 2 .000 23 2.400 + 2 .000 23 2.400 + 0 .000 23 2.400 + 0 .000 23 2.400 + 1 -.200 23 2.400 + 1 1.500 23 2.400 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = .000 + RMAX = 2.266 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + QCUT = -5.516; QGAM = 11.032 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.200 + 0 .000 23 1.200 + 1 .000 23 1.500 + 1 2.500 23 1.500 + 2 .000 7 1.500 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, .9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = .701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 2.174 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + QCUT = -5.749; QGAM = 11.498 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.100 + 0 .500 23 1.100 + 1 -.300 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE S 17Jan2003 + VRHFIN =S : s2p4 + LEXCH = PE + EATOM = 276.8230 eV, 20.3459 Ry + + TITEL = PAW_PBE S 17Jan2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 32.066; ZVAL = 6.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 280.000; ENMIN = 194.016 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 335.092 + DEXC = .000 + RMAX = 2.867 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.954 radius for radial grids + QCUT = -4.360; QGAM = 8.721 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.900 + 0 .000 23 1.900 + 1 .000 23 1.900 + 1 .000 23 1.900 + 2 .000 23 1.900 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.68 + optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.11,116.42] Ry + Optimized for a Real-space Cutoff 1.34 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 7 10.195 3.831 0.11E-03 0.78E-04 0.24E-07 + 2 7 10.195 20.184 0.16E-02 0.26E-02 0.15E-06 + 0 8 10.195 16.770 0.52E-04 0.58E-04 0.21E-07 + 0 8 10.195 80.708 0.61E-03 0.93E-03 0.19E-06 + 1 8 10.195 6.696 0.26E-03 0.18E-03 0.53E-07 + 1 8 10.195 8.973 0.15E-02 0.51E-03 0.25E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 25.13 + optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry + Optimized for a Real-space Cutoff 1.12 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 10.053 5.582 0.11E-03 0.10E-03 0.35E-07 + 0 7 10.053 69.432 0.97E-03 0.17E-02 0.82E-07 + 1 6 10.053 2.780 0.31E-03 0.26E-03 0.53E-07 + 1 6 10.053 4.549 0.11E-02 0.55E-03 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 9.919 4.436 0.27E-03 0.21E-03 0.25E-07 + 0 6 9.919 16.131 0.17E-02 0.71E-03 0.14E-06 + 1 6 9.919 4.654 0.35E-03 0.20E-02 0.14E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 10.119 5.487 0.55E-04 0.84E-04 0.84E-08 + 0 6 10.119 85.627 0.80E-03 0.10E-02 0.11E-06 + 1 6 10.119 3.530 0.20E-03 0.19E-04 0.16E-07 + 1 6 10.119 42.714 0.14E-02 0.23E-02 0.72E-07 + PAW_PBE Ag 06Sep2000 : + energy of atom 1 EATOM=-1037.4134 + kinetic energy error for atom= 0.0091 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 2 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 3 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + PAW_PBE S 17Jan2003 : + energy of atom 4 EATOM= -276.8230 + kinetic energy error for atom= 0.0046 (will be added to EATOM!!) + + + POSCAR: Ag C H S + positions in cartesian coordinates + No initial velocities read in + + + exchange-correlation table for PE + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.028 0.028 0.368- 3 2.67 4 2.67 115 2.67 1012 2.67 2 2.67 1010 2.67 114 2.67 1122 2.67 + + 2 0.083 0.083 0.368- 141 2.67 129 2.67 18 2.67 15 2.67 127 2.67 4 2.67 3 2.67 1 2.67 + + 3 0.028 0.083 0.406- 15 2.67 19 2.67 18 2.67 1026 2.67 1 2.67 2 2.67 5 2.67 1010 2.67 + 1014 2.67 6 2.67 4 2.67 1012 2.67 + 4 0.083 0.028 0.406- 127 2.67 131 2.67 129 2.67 241 2.67 114 2.67 118 2.67 1 2.67 2 2.67 + 5 2.67 6 2.67 115 2.67 3 2.67 + 5 0.028 0.028 0.443- 3 2.67 4 2.67 7 2.67 8 2.67 115 2.67 119 2.67 1012 2.67 1016 2.67 + 118 2.67 1014 2.67 6 2.67 1126 2.67 + 6 0.083 0.083 0.443- 145 2.67 22 2.67 129 2.67 133 2.67 18 2.67 19 2.67 131 2.67 8 2.67 + 3 2.67 4 2.67 7 2.67 5 2.67 + 7 0.028 0.083 0.481- 19 2.67 23 2.67 22 2.67 1030 2.67 5 2.67 6 2.67 9 2.67 1014 2.67 + 1018 2.67 10 2.67 8 2.67 1016 2.67 + 8 0.083 0.028 0.481- 131 2.67 135 2.67 133 2.67 245 2.67 118 2.67 122 2.67 5 2.67 6 2.67 + 9 2.67 10 2.67 119 2.67 7 2.67 + 9 0.028 0.028 0.519- 7 2.67 8 2.67 11 2.67 12 2.67 119 2.67 123 2.67 1016 2.67 1020 2.67 + 122 2.67 1018 2.67 10 2.67 1130 2.67 + 10 0.083 0.083 0.519- 149 2.67 26 2.67 133 2.67 137 2.67 22 2.67 23 2.67 135 2.67 12 2.67 + 7 2.67 8 2.67 11 2.67 9 2.67 + 11 0.028 0.083 0.557- 23 2.67 27 2.67 26 2.67 1034 2.67 9 2.67 10 2.67 13 2.67 1018 2.67 + 1022 2.67 14 2.67 12 2.67 1020 2.67 + 12 0.083 0.028 0.557- 135 2.67 139 2.67 137 2.67 249 2.67 122 2.67 126 2.67 9 2.67 10 2.67 + 13 2.67 14 2.67 123 2.67 11 2.67 + 13 0.028 0.028 0.594- 11 2.67 12 2.67 123 2.67 1020 2.67 126 2.67 14 2.67 1022 2.67 1134 2.67 + + 14 0.083 0.083 0.594- 153 2.67 137 2.67 26 2.67 139 2.67 27 2.67 12 2.67 11 2.67 13 2.67 + + 15 0.028 0.139 0.368- 3 2.67 2 2.67 1010 2.67 18 2.67 17 2.67 1026 2.67 1024 2.67 16 2.67 + + 16 0.083 0.194 0.368- 143 2.67 141 2.67 155 2.67 17 2.67 18 2.67 32 2.67 15 2.67 29 2.67 + + 17 0.028 0.194 0.406- 15 2.67 16 2.67 19 2.67 20 2.67 29 2.67 33 2.67 1024 2.67 1028 2.67 + 32 2.67 1026 2.67 18 2.67 1040 2.67 + 18 0.083 0.139 0.406- 129 2.67 6 2.67 2 2.67 141 2.67 145 2.67 143 2.67 3 2.67 15 2.67 + 16 2.67 19 2.67 20 2.67 17 2.67 + 19 0.028 0.139 0.443- 3 2.67 7 2.67 6 2.67 1014 2.67 18 2.67 21 2.67 22 2.67 17 2.67 + 1026 2.67 1030 2.67 1028 2.67 20 2.67 + 20 0.083 0.194 0.443- 143 2.67 147 2.67 145 2.67 159 2.67 32 2.67 36 2.67 17 2.67 18 2.67 + 21 2.67 22 2.67 33 2.67 19 2.67 + 21 0.028 0.194 0.481- 19 2.67 20 2.67 23 2.67 24 2.67 33 2.67 37 2.67 1028 2.67 1032 2.67 + 36 2.67 1030 2.67 22 2.67 1044 2.67 + 22 0.083 0.139 0.481- 133 2.67 10 2.67 6 2.67 145 2.67 149 2.67 147 2.67 7 2.67 19 2.67 + 20 2.67 23 2.67 24 2.67 21 2.67 + 23 0.028 0.139 0.519- 7 2.67 11 2.67 10 2.67 1018 2.67 22 2.67 25 2.67 26 2.67 21 2.67 + 1030 2.67 1034 2.67 1032 2.67 24 2.67 + 24 0.083 0.194 0.519- 147 2.67 151 2.67 149 2.67 163 2.67 36 2.67 40 2.67 21 2.67 22 2.67 + 25 2.67 26 2.67 37 2.67 23 2.67 + 25 0.028 0.194 0.557- 23 2.67 24 2.67 27 2.67 28 2.67 37 2.67 41 2.67 1032 2.67 1036 2.67 + 40 2.67 1034 2.67 26 2.67 1048 2.67 + 26 0.083 0.139 0.557- 137 2.67 14 2.67 10 2.67 149 2.67 153 2.67 151 2.67 11 2.67 23 2.67 + 24 2.67 27 2.67 28 2.67 25 2.67 + 27 0.028 0.139 0.594- 11 2.67 14 2.67 1022 2.67 26 2.67 25 2.67 1034 2.67 28 2.67 1036 2.67 + + 28 0.083 0.194 0.594- 151 2.67 153 2.67 167 2.67 25 2.67 26 2.67 40 2.67 41 2.67 27 2.67 + + 29 0.028 0.250 0.368- 17 2.67 31 2.67 32 2.67 1040 2.67 30 2.67 1024 2.67 1038 2.67 16 2.67 + + 30 0.083 0.306 0.368- 157 2.67 155 2.67 169 2.67 31 2.67 32 2.67 46 2.67 29 2.67 43 2.67 + + 31 0.028 0.306 0.406- 29 2.67 30 2.67 33 2.67 34 2.67 43 2.67 47 2.67 1038 2.67 1042 2.67 + 46 2.67 1040 2.67 32 2.67 1054 2.67 + 32 0.083 0.250 0.406- 155 2.67 159 2.67 157 2.67 143 2.67 33 2.67 34 2.67 16 2.67 20 2.67 + 29 2.67 30 2.67 17 2.67 31 2.67 + 33 0.028 0.250 0.443- 17 2.67 21 2.67 31 2.67 32 2.67 35 2.67 36 2.67 1040 2.67 1044 2.67 + 1028 2.67 20 2.67 1042 2.67 34 2.67 + 34 0.083 0.306 0.443- 157 2.67 161 2.67 159 2.67 173 2.67 46 2.67 50 2.67 31 2.67 32 2.67 + 35 2.67 36 2.67 47 2.67 33 2.67 + 35 0.028 0.306 0.481- 33 2.67 34 2.67 37 2.67 38 2.67 47 2.67 51 2.67 1042 2.67 1046 2.67 + 50 2.67 1044 2.67 36 2.67 1058 2.67 + 36 0.083 0.250 0.481- 159 2.67 163 2.67 161 2.67 147 2.67 37 2.67 38 2.67 20 2.67 24 2.67 + 33 2.67 34 2.67 21 2.67 35 2.67 + 37 0.028 0.250 0.519- 21 2.67 25 2.67 35 2.67 36 2.67 39 2.67 40 2.67 1044 2.67 1048 2.67 + 1032 2.67 24 2.67 1046 2.67 38 2.67 + 38 0.083 0.306 0.519- 161 2.67 165 2.67 163 2.67 177 2.67 50 2.67 54 2.67 35 2.67 36 2.67 + 39 2.67 40 2.67 51 2.67 37 2.67 + 39 0.028 0.306 0.557- 37 2.67 38 2.67 41 2.67 42 2.67 51 2.67 55 2.67 1046 2.67 1050 2.67 + 54 2.67 1048 2.67 40 2.67 1062 2.67 + 40 0.083 0.250 0.557- 163 2.67 167 2.67 165 2.67 151 2.67 41 2.67 42 2.67 24 2.67 28 2.67 + 37 2.67 38 2.67 25 2.67 39 2.67 + 41 0.028 0.250 0.594- 25 2.67 39 2.67 40 2.67 1048 2.67 42 2.67 1036 2.67 28 2.67 1050 2.67 + + 42 0.083 0.306 0.594- 165 2.67 167 2.67 181 2.67 39 2.67 40 2.67 54 2.67 55 2.67 41 2.67 + + 43 0.028 0.361 0.368- 45 2.67 44 2.67 1052 2.67 46 2.67 31 2.67 1054 2.67 30 2.67 1038 2.67 + + 44 0.083 0.417 0.368- 169 2.67 46 2.67 171 2.67 43 2.67 183 2.67 60 2.67 45 2.67 57 2.67 + + 45 0.028 0.417 0.406- 43 2.67 47 2.67 46 2.67 1054 2.67 48 2.67 57 2.67 61 2.67 1052 2.67 + 44 2.67 1056 2.67 60 2.67 1068 2.67 + 46 0.083 0.361 0.406- 171 2.67 48 2.67 169 2.67 44 2.67 173 2.67 157 2.67 45 2.67 30 2.67 + 34 2.67 47 2.67 43 2.67 31 2.67 + 47 0.028 0.361 0.443- 45 2.67 49 2.67 48 2.67 1056 2.67 35 2.67 31 2.67 50 2.67 1054 2.67 + 46 2.67 1058 2.67 1042 2.67 34 2.67 + 48 0.083 0.417 0.443- 173 2.67 50 2.67 171 2.67 46 2.67 175 2.67 47 2.67 187 2.67 49 2.67 + 45 2.67 60 2.67 64 2.67 61 2.67 + 49 0.028 0.417 0.481- 47 2.67 51 2.67 50 2.67 1058 2.67 52 2.67 61 2.67 65 2.67 1056 2.67 + 48 2.67 1060 2.67 64 2.67 1072 2.67 + 50 0.083 0.361 0.481- 175 2.67 52 2.67 173 2.67 48 2.67 177 2.67 161 2.67 49 2.67 34 2.67 + 38 2.67 51 2.67 47 2.67 35 2.67 + 51 0.028 0.361 0.519- 49 2.67 53 2.67 52 2.67 1060 2.67 39 2.67 35 2.67 54 2.67 1058 2.67 + 50 2.67 1062 2.67 1046 2.67 38 2.67 + 52 0.083 0.417 0.519- 177 2.67 54 2.67 175 2.67 50 2.67 179 2.67 51 2.67 191 2.67 53 2.67 + 49 2.67 64 2.67 68 2.67 65 2.67 + 53 0.028 0.417 0.557- 51 2.67 55 2.67 54 2.67 1062 2.67 56 2.67 65 2.67 69 2.67 1060 2.67 + 52 2.67 1064 2.67 68 2.67 1076 2.67 + 54 0.083 0.361 0.557- 179 2.67 56 2.67 177 2.67 52 2.67 181 2.67 165 2.67 53 2.67 38 2.67 + 42 2.67 55 2.67 51 2.67 39 2.67 + 55 0.028 0.361 0.594- 53 2.67 56 2.67 1064 2.67 39 2.67 1062 2.67 54 2.67 42 2.67 1050 2.67 + + 56 0.083 0.417 0.594- 181 2.67 179 2.67 54 2.67 55 2.67 195 2.67 68 2.67 53 2.67 69 2.67 + + 57 0.028 0.472 0.368- 45 2.67 59 2.67 60 2.67 1068 2.67 58 2.67 1052 2.67 1066 2.67 44 2.67 + + 58 0.083 0.528 0.368- 185 2.67 183 2.67 197 2.67 59 2.67 60 2.67 74 2.67 57 2.67 71 2.67 + + 59 0.028 0.528 0.406- 57 2.67 58 2.67 61 2.67 62 2.67 71 2.67 75 2.67 1066 2.67 1070 2.67 + 74 2.67 1068 2.67 60 2.67 1082 2.67 + 60 0.083 0.472 0.406- 183 2.67 187 2.67 185 2.67 171 2.67 61 2.67 62 2.67 44 2.67 48 2.67 + 57 2.67 58 2.67 45 2.67 59 2.67 + 61 0.028 0.472 0.443- 45 2.67 49 2.67 59 2.67 60 2.67 63 2.67 64 2.67 1068 2.67 1072 2.67 + 1056 2.67 48 2.67 1070 2.67 62 2.67 + 62 0.083 0.528 0.443- 185 2.67 189 2.67 187 2.67 201 2.67 74 2.67 78 2.67 59 2.67 60 2.67 + 63 2.67 64 2.67 75 2.67 61 2.67 + 63 0.028 0.528 0.481- 61 2.67 62 2.67 65 2.67 66 2.67 75 2.67 79 2.67 1070 2.67 1074 2.67 + 78 2.67 1072 2.67 64 2.67 1086 2.67 + 64 0.083 0.472 0.481- 187 2.67 191 2.67 189 2.67 175 2.67 65 2.67 66 2.67 48 2.67 52 2.67 + 61 2.67 62 2.67 49 2.67 63 2.67 + 65 0.028 0.472 0.519- 49 2.67 53 2.67 63 2.67 64 2.67 67 2.67 68 2.67 1072 2.67 1076 2.67 + 1060 2.67 52 2.67 1074 2.67 66 2.67 + 66 0.083 0.528 0.519- 189 2.67 193 2.67 191 2.67 205 2.67 78 2.67 82 2.67 63 2.67 64 2.67 + 67 2.67 68 2.67 79 2.67 65 2.67 + 67 0.028 0.528 0.557- 65 2.67 66 2.67 69 2.67 70 2.67 79 2.67 83 2.67 1074 2.67 1078 2.67 + 82 2.67 1076 2.67 68 2.67 1090 2.67 + 68 0.083 0.472 0.557- 191 2.67 195 2.67 193 2.67 179 2.67 69 2.67 70 2.67 52 2.67 56 2.67 + 65 2.67 66 2.67 53 2.67 67 2.67 + 69 0.028 0.472 0.594- 53 2.67 67 2.67 68 2.67 1076 2.67 70 2.67 1064 2.67 56 2.67 1078 2.67 + + 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952 2.67 1092 2.67 1090 2.67 1075 2.67 1078 2.67 + + 1092 0.972 0.639 0.594- 1090 2.67 83 2.67 1091 2.67 81 2.67 1089 2.67 1104 2.67 97 2.67 1105 2.67 + + 1093 0.917 0.694 0.368- 970 2.67 968 2.67 954 2.67 1081 2.67 1095 2.67 1096 2.67 1080 2.67 1094 2.67 + + 1094 0.972 0.750 0.368- 87 2.67 1095 2.67 1096 2.67 1110 2.67 85 2.67 99 2.67 1107 2.67 1093 2.67 + + 1095 0.917 0.750 0.406- 968 2.67 972 2.67 970 2.67 984 2.67 1093 2.67 1094 2.67 1097 2.67 1098 2.67 + 1107 2.67 1111 2.67 1110 2.67 1096 2.67 + 1096 0.972 0.694 0.406- 85 2.67 89 2.67 1080 2.67 1084 2.67 1093 2.67 1094 2.67 1097 2.67 1098 2.67 + 1081 2.67 1095 2.67 73 2.67 87 2.67 + 1097 0.917 0.694 0.443- 970 2.67 974 2.67 972 2.67 958 2.67 1081 2.67 1085 2.67 1095 2.67 1096 2.67 + 1099 2.67 1100 2.67 1084 2.67 1098 2.67 + 1098 0.972 0.750 0.443- 87 2.67 91 2.67 1095 2.67 1096 2.67 1099 2.67 1100 2.67 1110 2.67 1114 2.67 + 103 2.67 1097 2.67 1111 2.67 89 2.67 + 1099 0.917 0.750 0.481- 972 2.67 976 2.67 974 2.67 988 2.67 1097 2.67 1098 2.67 1101 2.67 1102 2.67 + 1111 2.67 1115 2.67 1114 2.67 1100 2.67 + 1100 0.972 0.694 0.481- 89 2.67 93 2.67 1084 2.67 1088 2.67 1097 2.67 1098 2.67 1101 2.67 1102 2.67 + 1085 2.67 1099 2.67 77 2.67 91 2.67 + 1101 0.917 0.694 0.519- 974 2.67 978 2.67 976 2.67 962 2.67 1085 2.67 1089 2.67 1099 2.67 1100 2.67 + 1103 2.67 1104 2.67 1088 2.67 1102 2.67 + 1102 0.972 0.750 0.519- 91 2.67 95 2.67 1099 2.67 1100 2.67 1103 2.67 1104 2.67 1114 2.67 1118 2.67 + 107 2.67 1101 2.67 1115 2.67 93 2.67 + 1103 0.917 0.750 0.557- 976 2.67 980 2.67 978 2.67 992 2.67 1101 2.67 1102 2.67 1105 2.67 1106 2.67 + 1115 2.67 1119 2.67 1118 2.67 1104 2.67 + 1104 0.972 0.694 0.557- 93 2.67 97 2.67 1088 2.67 1092 2.67 1101 2.67 1102 2.67 1105 2.67 1106 2.67 + 1089 2.67 1103 2.67 81 2.67 95 2.67 + 1105 0.917 0.694 0.594- 978 2.67 966 2.67 980 2.67 1089 2.67 1103 2.67 1104 2.67 1092 2.67 1106 2.67 + + 1106 0.972 0.750 0.594- 95 2.67 1103 2.67 1104 2.67 1118 2.67 111 2.67 1105 2.67 97 2.67 1119 2.67 + + 1107 0.917 0.806 0.368- 984 2.67 982 2.67 968 2.67 1095 2.67 1109 2.67 1110 2.67 1094 2.67 1108 2.67 + + 1108 0.972 0.861 0.368- 1124 2.67 1121 2.67 113 2.67 1110 2.67 101 2.67 1109 2.67 99 2.67 1107 2.67 + + 1109 0.917 0.861 0.406- 998 2.67 986 2.67 982 2.67 1121 2.67 1125 2.67 1124 2.67 984 2.67 1112 2.67 + 1107 2.67 1108 2.67 1111 2.67 1110 2.67 + 1110 0.972 0.806 0.406- 99 2.67 103 2.67 1094 2.67 1098 2.67 1107 2.67 1108 2.67 1111 2.67 1112 2.67 + 1095 2.67 1109 2.67 87 2.67 101 2.67 + 1111 0.917 0.806 0.443- 984 2.67 988 2.67 986 2.67 972 2.67 1095 2.67 1099 2.67 1109 2.67 1110 2.67 + 1113 2.67 1114 2.67 1098 2.67 1112 2.67 + 1112 0.972 0.861 0.443- 1124 2.67 1128 2.67 1125 2.67 117 2.67 1110 2.67 1113 2.67 1114 2.67 105 2.67 + 101 2.67 1109 2.67 1111 2.67 103 2.67 + 1113 0.917 0.861 0.481- 1002 2.67 990 2.67 986 2.67 1125 2.67 1129 2.67 1128 2.67 988 2.67 1116 2.67 + 1111 2.67 1112 2.67 1115 2.67 1114 2.67 + 1114 0.972 0.806 0.481- 103 2.67 107 2.67 1098 2.67 1102 2.67 1111 2.67 1112 2.67 1115 2.67 1116 2.67 + 1099 2.67 1113 2.67 91 2.67 105 2.67 + 1115 0.917 0.806 0.519- 988 2.67 992 2.67 990 2.67 976 2.67 1099 2.67 1103 2.67 1113 2.67 1114 2.67 + 1117 2.67 1118 2.67 1102 2.67 1116 2.67 + 1116 0.972 0.861 0.519- 1128 2.67 1132 2.67 1129 2.67 121 2.67 1114 2.67 1117 2.67 1118 2.67 109 2.67 + 105 2.67 1113 2.67 1115 2.67 107 2.67 + 1117 0.917 0.861 0.557- 1006 2.67 994 2.67 990 2.67 1129 2.67 1133 2.67 1132 2.67 992 2.67 1120 2.67 + 1115 2.67 1116 2.67 1119 2.67 1118 2.67 + 1118 0.972 0.806 0.557- 107 2.67 111 2.67 1102 2.67 1106 2.67 1115 2.67 1116 2.67 1119 2.67 1120 2.67 + 1103 2.67 1117 2.67 95 2.67 109 2.67 + 1119 0.917 0.806 0.594- 992 2.67 980 2.67 994 2.67 1103 2.67 1117 2.67 1118 2.67 1106 2.67 1120 2.67 + + 1120 0.972 0.861 0.594- 1132 2.67 125 2.67 1133 2.67 1118 2.67 109 2.67 1117 2.67 111 2.67 1119 2.67 + + 1121 0.917 0.917 0.368- 982 2.67 998 2.67 1109 2.67 1108 2.67 996 2.67 1123 2.67 1124 2.67 1122 2.67 + + 1122 0.972 0.972 0.368- 115 2.67 1012 2.67 1123 2.67 1124 2.67 113 2.67 1121 2.67 1 2.67 1009 2.67 + + 1123 0.917 0.972 0.406- 996 2.67 1000 2.67 998 2.67 886 2.67 1009 2.67 1013 2.67 1121 2.67 1122 2.67 + 1125 2.67 1126 2.67 1012 2.67 1124 2.67 + 1124 0.972 0.917 0.406- 1108 2.67 1112 2.67 1109 2.67 101 2.67 117 2.67 113 2.67 1121 2.67 1122 2.67 + 1125 2.67 1126 2.67 115 2.67 1123 2.67 + 1125 0.917 0.917 0.443- 986 2.67 998 2.67 1002 2.67 1109 2.67 1113 2.67 1112 2.67 1000 2.67 1123 2.67 + 1124 2.67 1127 2.67 1128 2.67 1126 2.67 + 1126 0.972 0.972 0.443- 115 2.67 119 2.67 1012 2.67 1016 2.67 1123 2.67 1124 2.67 1127 2.67 1128 2.67 + 1013 2.67 1125 2.67 5 2.67 117 2.67 + 1127 0.917 0.972 0.481- 1000 2.67 1004 2.67 1002 2.67 890 2.67 1013 2.67 1017 2.67 1125 2.67 1126 2.67 + 1129 2.67 1130 2.67 1016 2.67 1128 2.67 + 1128 0.972 0.917 0.481- 1112 2.67 1116 2.67 1113 2.67 105 2.67 121 2.67 117 2.67 1125 2.67 1126 2.67 + 1129 2.67 1130 2.67 119 2.67 1127 2.67 + 1129 0.917 0.917 0.519- 990 2.67 1002 2.67 1006 2.67 1113 2.67 1117 2.67 1116 2.67 1004 2.67 1127 2.67 + 1128 2.67 1131 2.67 1132 2.67 1130 2.67 + 1130 0.972 0.972 0.519- 119 2.67 123 2.67 1016 2.67 1020 2.67 1127 2.67 1128 2.67 1131 2.67 1132 2.67 + 1017 2.67 1129 2.67 9 2.67 121 2.67 + 1131 0.917 0.972 0.557- 1004 2.67 1008 2.67 1006 2.67 894 2.67 1017 2.67 1021 2.67 1129 2.67 1130 2.67 + 1133 2.67 1134 2.67 1020 2.67 1132 2.67 + 1132 0.972 0.917 0.557- 1116 2.67 1120 2.67 1117 2.67 109 2.67 125 2.67 121 2.67 1129 2.67 1130 2.67 + 1133 2.67 1134 2.67 123 2.67 1131 2.67 + 1133 0.917 0.917 0.594- 994 2.67 1006 2.67 1117 2.67 1008 2.67 1120 2.67 1131 2.67 1132 2.67 1134 2.67 + + 1134 0.972 0.972 0.594- 123 2.67 1020 2.67 1131 2.67 1132 2.67 1021 2.67 125 2.67 13 2.67 1133 2.67 + + 1135 0.398 0.442 0.725- 1142 0.99 1147 1.01 1148 1.07 1136 1.43 + 1136 0.429 0.469 0.719- 1145 0.99 1141 1.01 1135 1.43 1137 1.53 + 1137 0.438 0.466 0.689- 1146 0.99 1139 1.01 1138 1.43 1136 1.53 + 1138 0.469 0.493 0.682- 1144 0.99 1143 1.01 1137 1.43 1149 1.77 + 1139 0.415 0.472 0.677- 1137 1.01 + 1140 0.506 0.512 0.641- 1149 1.21 + 1141 0.452 0.463 0.730- 1136 1.01 + 1142 0.407 0.415 0.721- 1135 0.99 + 1143 0.492 0.487 0.694- 1138 1.01 + 1144 0.460 0.520 0.686- 1138 0.99 + 1145 0.420 0.496 0.723- 1136 0.99 + 1146 0.447 0.439 0.684- 1137 0.99 + 1147 0.374 0.448 0.714- 1135 1.01 + 1148 0.391 0.444 0.746- 1135 1.07 + 1149 0.480 0.489 0.647- 1140 1.21 1138 1.77 573 2.72 + + LATTYP: Found a simple tetragonal cell. + ALAT = 33.9300000000 + C/A-ratio = 1.4736221633 + + Lattice vectors: + + A1 = ( 33.9300000000, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 33.9300000000, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 50.0000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + + + irot : 1 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 1 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + + rotmap: + ( 1-> 1) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) + ( 6-> 6) ( 7-> 7) ( 8-> 8) ( 9-> 9) ( 10-> 10) + ( 11-> 11) ( 12-> 12) ( 13-> 13) ( 14-> 14) ( 15-> 15) + ( 16-> 16) ( 17-> 17) ( 18-> 18) ( 19-> 19) ( 20-> 20) + ( 21-> 21) ( 22-> 22) ( 23-> 23) ( 24-> 24) ( 25-> 25) + ( 26-> 26) ( 27-> 27) ( 28-> 28) ( 29-> 29) ( 30-> 30) + ( 31-> 31) ( 32-> 32) ( 33-> 33) ( 34-> 34) ( 35-> 35) + ( 36-> 36) ( 37-> 37) ( 38-> 38) ( 39-> 39) ( 40-> 40) + ( 41-> 41) ( 42-> 42) ( 43-> 43) ( 44-> 44) ( 45-> 45) + ( 46-> 46) ( 47-> 47) ( 48-> 48) ( 49-> 49) ( 50-> 50) + ( 51-> 51) ( 52-> 52) ( 53-> 53) ( 54-> 54) ( 55-> 55) + ( 56-> 56) ( 57-> 57) ( 58-> 58) ( 59-> 59) ( 60-> 60) + ( 61-> 61) ( 62-> 62) ( 63-> 63) ( 64-> 64) ( 65-> 65) + ( 66-> 66) ( 67-> 67) ( 68-> 68) ( 69-> 69) ( 70-> 70) + ( 71-> 71) ( 72-> 72) ( 73-> 73) ( 74-> 74) ( 75-> 75) + ( 76-> 76) ( 77-> 77) ( 78-> 78) ( 79-> 79) ( 80-> 80) + ( 81-> 81) ( 82-> 82) ( 83-> 83) ( 84-> 84) ( 85-> 85) + ( 86-> 86) ( 87-> 87) ( 88-> 88) ( 89-> 89) ( 90-> 90) + ( 91-> 91) ( 92-> 92) ( 93-> 93) ( 94-> 94) ( 95-> 95) + ( 96-> 96) ( 97-> 97) ( 98-> 98) ( 99-> 99) ( 100-> 100) + ( 101-> 101) ( 102-> 102) ( 103-> 103) ( 104-> 104) ( 105-> 105) + ( 106-> 106) ( 107-> 107) ( 108-> 108) ( 109-> 109) ( 110-> 110) + ( 111-> 111) ( 112-> 112) ( 113-> 113) ( 114-> 114) ( 115-> 115) + ( 116-> 116) ( 117-> 117) ( 118-> 118) ( 119-> 119) ( 120-> 120) + ( 121-> 121) ( 122-> 122) ( 123-> 123) ( 124-> 124) ( 125-> 125) + ( 126-> 126) ( 127-> 127) ( 128-> 128) ( 129-> 129) ( 130-> 130) + ( 131-> 131) ( 132-> 132) ( 133-> 133) ( 134-> 134) ( 135-> 135) + ( 136-> 136) ( 137-> 137) ( 138-> 138) ( 139-> 139) ( 140-> 140) + ( 141-> 141) ( 142-> 142) ( 143-> 143) ( 144-> 144) ( 145-> 145) + ( 146-> 146) ( 147-> 147) ( 148-> 148) ( 149-> 149) ( 150-> 150) + ( 151-> 151) ( 152-> 152) ( 153-> 153) ( 154-> 154) ( 155-> 155) + ( 156-> 156) ( 157-> 157) ( 158-> 158) ( 159-> 159) ( 160-> 160) + ( 161-> 161) ( 162-> 162) ( 163-> 163) ( 164-> 164) ( 165-> 165) + ( 166-> 166) ( 167-> 167) ( 168-> 168) ( 169-> 169) ( 170-> 170) + ( 171-> 171) ( 172-> 172) ( 173-> 173) ( 174-> 174) ( 175-> 175) + ( 176-> 176) ( 177-> 177) ( 178-> 178) ( 179-> 179) ( 180-> 180) + ( 181-> 181) ( 182-> 182) ( 183-> 183) ( 184-> 184) ( 185-> 185) + ( 186-> 186) ( 187-> 187) ( 188-> 188) ( 189-> 189) ( 190-> 190) + ( 191-> 191) ( 192-> 192) ( 193-> 193) ( 194-> 194) ( 195-> 195) + ( 196-> 196) ( 197-> 197) ( 198-> 198) ( 199-> 199) ( 200-> 200) + ( 201-> 201) ( 202-> 202) ( 203-> 203) ( 204-> 204) ( 205-> 205) + ( 206-> 206) ( 207-> 207) ( 208-> 208) ( 209-> 209) ( 210-> 210) + ( 211-> 211) ( 212-> 212) ( 213-> 213) ( 214-> 214) ( 215-> 215) + ( 216-> 216) ( 217-> 217) ( 218-> 218) ( 219-> 219) ( 220-> 220) + ( 221-> 221) ( 222-> 222) ( 223-> 223) ( 224-> 224) ( 225-> 225) + ( 226-> 226) ( 227-> 227) ( 228-> 228) ( 229-> 229) ( 230-> 230) + ( 231-> 231) ( 232-> 232) ( 233-> 233) ( 234-> 234) ( 235-> 235) + ( 236-> 236) ( 237-> 237) ( 238-> 238) ( 239-> 239) ( 240-> 240) + ( 241-> 241) ( 242-> 242) ( 243-> 243) ( 244-> 244) ( 245-> 245) + ( 246-> 246) ( 247-> 247) ( 248-> 248) ( 249-> 249) ( 250-> 250) + ( 251-> 251) ( 252-> 252) ( 253-> 253) ( 254-> 254) ( 255-> 255) + ( 256-> 256) ( 257-> 257) ( 258-> 258) ( 259-> 259) ( 260-> 260) + ( 261-> 261) ( 262-> 262) ( 263-> 263) ( 264-> 264) ( 265-> 265) + ( 266-> 266) ( 267-> 267) ( 268-> 268) ( 269-> 269) ( 270-> 270) + ( 271-> 271) ( 272-> 272) ( 273-> 273) ( 274-> 274) ( 275-> 275) + ( 276-> 276) ( 277-> 277) ( 278-> 278) ( 279-> 279) ( 280-> 280) + ( 281-> 281) ( 282-> 282) ( 283-> 283) ( 284-> 284) ( 285-> 285) + ( 286-> 286) ( 287-> 287) ( 288-> 288) ( 289-> 289) ( 290-> 290) + ( 291-> 291) ( 292-> 292) ( 293-> 293) ( 294-> 294) ( 295-> 295) + ( 296-> 296) ( 297-> 297) ( 298-> 298) ( 299-> 299) ( 300-> 300) + ( 301-> 301) ( 302-> 302) ( 303-> 303) ( 304-> 304) ( 305-> 305) + ( 306-> 306) ( 307-> 307) ( 308-> 308) ( 309-> 309) ( 310-> 310) + ( 311-> 311) ( 312-> 312) ( 313-> 313) ( 314-> 314) ( 315-> 315) + ( 316-> 316) ( 317-> 317) ( 318-> 318) ( 319-> 319) ( 320-> 320) + ( 321-> 321) ( 322-> 322) ( 323-> 323) ( 324-> 324) ( 325-> 325) + ( 326-> 326) ( 327-> 327) ( 328-> 328) ( 329-> 329) ( 330-> 330) + ( 331-> 331) ( 332-> 332) ( 333-> 333) ( 334-> 334) ( 335-> 335) + ( 336-> 336) ( 337-> 337) ( 338-> 338) ( 339-> 339) ( 340-> 340) + ( 341-> 341) ( 342-> 342) ( 343-> 343) ( 344-> 344) ( 345-> 345) + ( 346-> 346) ( 347-> 347) ( 348-> 348) ( 349-> 349) ( 350-> 350) + ( 351-> 351) ( 352-> 352) ( 353-> 353) ( 354-> 354) ( 355-> 355) + ( 356-> 356) ( 357-> 357) ( 358-> 358) ( 359-> 359) ( 360-> 360) + ( 361-> 361) ( 362-> 362) ( 363-> 363) ( 364-> 364) ( 365-> 365) + ( 366-> 366) ( 367-> 367) ( 368-> 368) ( 369-> 369) ( 370-> 370) + ( 371-> 371) ( 372-> 372) ( 373-> 373) ( 374-> 374) ( 375-> 375) + ( 376-> 376) ( 377-> 377) ( 378-> 378) ( 379-> 379) ( 380-> 380) + ( 381-> 381) ( 382-> 382) ( 383-> 383) ( 384-> 384) ( 385-> 385) + ( 386-> 386) ( 387-> 387) ( 388-> 388) ( 389-> 389) ( 390-> 390) + ( 391-> 391) ( 392-> 392) ( 393-> 393) ( 394-> 394) ( 395-> 395) + ( 396-> 396) ( 397-> 397) ( 398-> 398) ( 399-> 399) ( 400-> 400) + ( 401-> 401) ( 402-> 402) ( 403-> 403) ( 404-> 404) ( 405-> 405) + ( 406-> 406) ( 407-> 407) ( 408-> 408) ( 409-> 409) ( 410-> 410) + ( 411-> 411) ( 412-> 412) ( 413-> 413) ( 414-> 414) ( 415-> 415) + ( 416-> 416) ( 417-> 417) ( 418-> 418) ( 419-> 419) ( 420-> 420) + ( 421-> 421) ( 422-> 422) ( 423-> 423) ( 424-> 424) ( 425-> 425) + ( 426-> 426) ( 427-> 427) ( 428-> 428) ( 429-> 429) ( 430-> 430) + ( 431-> 431) ( 432-> 432) ( 433-> 433) ( 434-> 434) ( 435-> 435) + ( 436-> 436) ( 437-> 437) ( 438-> 438) ( 439-> 439) ( 440-> 440) + ( 441-> 441) ( 442-> 442) ( 443-> 443) ( 444-> 444) ( 445-> 445) + ( 446-> 446) ( 447-> 447) ( 448-> 448) ( 449-> 449) ( 450-> 450) + ( 451-> 451) ( 452-> 452) ( 453-> 453) ( 454-> 454) ( 455-> 455) + ( 456-> 456) ( 457-> 457) ( 458-> 458) ( 459-> 459) ( 460-> 460) + ( 461-> 461) ( 462-> 462) ( 463-> 463) ( 464-> 464) ( 465-> 465) + ( 466-> 466) ( 467-> 467) ( 468-> 468) ( 469-> 469) ( 470-> 470) + ( 471-> 471) ( 472-> 472) ( 473-> 473) ( 474-> 474) ( 475-> 475) + ( 476-> 476) ( 477-> 477) ( 478-> 478) ( 479-> 479) ( 480-> 480) + ( 481-> 481) ( 482-> 482) ( 483-> 483) ( 484-> 484) ( 485-> 485) + ( 486-> 486) ( 487-> 487) ( 488-> 488) ( 489-> 489) ( 490-> 490) + ( 491-> 491) ( 492-> 492) ( 493-> 493) ( 494-> 494) ( 495-> 495) + ( 496-> 496) ( 497-> 497) ( 498-> 498) ( 499-> 499) ( 500-> 500) + ( 501-> 501) ( 502-> 502) ( 503-> 503) ( 504-> 504) ( 505-> 505) + ( 506-> 506) ( 507-> 507) ( 508-> 508) ( 509-> 509) ( 510-> 510) + ( 511-> 511) ( 512-> 512) ( 513-> 513) ( 514-> 514) ( 515-> 515) + ( 516-> 516) ( 517-> 517) ( 518-> 518) ( 519-> 519) ( 520-> 520) + ( 521-> 521) ( 522-> 522) ( 523-> 523) ( 524-> 524) ( 525-> 525) + ( 526-> 526) ( 527-> 527) ( 528-> 528) ( 529-> 529) ( 530-> 530) + ( 531-> 531) ( 532-> 532) ( 533-> 533) ( 534-> 534) ( 535-> 535) + ( 536-> 536) ( 537-> 537) ( 538-> 538) ( 539-> 539) ( 540-> 540) + ( 541-> 541) ( 542-> 542) ( 543-> 543) ( 544-> 544) ( 545-> 545) + ( 546-> 546) ( 547-> 547) ( 548-> 548) ( 549-> 549) ( 550-> 550) + ( 551-> 551) ( 552-> 552) ( 553-> 553) ( 554-> 554) ( 555-> 555) + ( 556-> 556) ( 557-> 557) ( 558-> 558) ( 559-> 559) ( 560-> 560) + ( 561-> 561) ( 562-> 562) ( 563-> 563) ( 564-> 564) ( 565-> 565) + ( 566-> 566) ( 567-> 567) ( 568-> 568) ( 569-> 569) ( 570-> 570) + ( 571-> 571) ( 572-> 572) ( 573-> 573) ( 574-> 574) ( 575-> 575) + ( 576-> 576) ( 577-> 577) ( 578-> 578) ( 579-> 579) ( 580-> 580) + ( 581-> 581) ( 582-> 582) ( 583-> 583) ( 584-> 584) ( 585-> 585) + ( 586-> 586) ( 587-> 587) ( 588-> 588) ( 589-> 589) ( 590-> 590) + ( 591-> 591) ( 592-> 592) ( 593-> 593) ( 594-> 594) ( 595-> 595) + ( 596-> 596) ( 597-> 597) ( 598-> 598) ( 599-> 599) ( 600-> 600) + ( 601-> 601) ( 602-> 602) ( 603-> 603) ( 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Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 7504 + number of dos NEDOS = 301 number of ions NIONS = 1149 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1286 max aug-charges IRDMAX= 3919 + dimension x,y,z NGX = 168 NGY = 168 NGZ = 250 + dimension x,y,z NGXF= 288 NGYF= 288 NGZF= 420 + support grid NGXF= 288 NGYF= 288 NGZF= 420 + ions per type = 1134 4 10 1 + NGX,Y,Z is equivalent to a cutoff of 8.23, 8.23, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 14.11, 14.11, 13.96 a.u. + + SYSTEM = Butanethiol on Ag 100 surface, 3-layer s + POSCAR = Ag C H S + + Startparameter for this run: + NWRITE = 3 write-flag & timer + PREC = medium normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 55.33 55.33 81.54*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = 1 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00200 -0.00200 -0.00200 -0.00200 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.4000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.16E+47 mass= -0.263E-25a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 107.87 12.01 1.00 32.07 + Ionic Valenz + ZVAL = 11.00 4.00 1.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 12506.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + EFERMI_NEDOS = 21; number of points for ismear=-14 and -15 + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + LROBUST= F robust break criterion during scf (extrapolated energy error) + ISEARCH= 0 line search for conjugate gradient (0, 1=use gradient) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.33E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 50.10 338.08 + Fermi-wavevector in a.u.,A,eV,Ry = 0.984166 1.859804 13.178370 0.968583 + Thomas-Fermi vector in A = 2.115379 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + WRT_POTENTIAL= false ! write potential to hdf5 file + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Python interface + PLUGINS active = F recompile with -DPLUGINS to activate + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON = 1.0000000 bulk dielectric constant + LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density + VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential + +Coulomb truncation method + LTRUNCATE = F Coulomb kernel truncation to be used + + + Exchange correlation treatment: + GGA = PE functional components + XC_C = 1 coefficients multiplying the functional components + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Parameters of functionals: + PE: + No parameter + + Van der Waals corrections + IVDW = 0 specifies the selected vdW correction + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS 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: 215802. kBytes + fftplans : 329801. kBytes + grid : 912070. kBytes + one-center : 8934. kBytes + wavefun : 16001889. kBytes + + INWAV: cpu time 0.0001: real time 0.0003 + Broyden mixing: mesh for mixing (old mesh) + NGX =111 NGY =111 NGZ =163 + (NGX =288 NGY =288 NGZ =420) + gives a total of ****** points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 12506.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1217 + Maximum index for augmentation-charges 933 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.046 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 3 + + FEWALD: cpu time 6.6392: real time 6.6529 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 2.4835: real time 8.8170 + SETDIJ: cpu time 0.1686: real time 0.1690 + EDDAV: cpu time 42.7797: real time 42.9299 + DOS: cpu time 0.0019: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 45.4340: real time 51.9181 + + eigenvalue-minimisations : 15848 + total energy-change (2. order) : 0.1108309E+06 (-0.5629436E+06) + number of electron 12506.0000000 magnetization + augmentation part 12506.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 39801.56787930 + Ewald energy TEWEN = 26626085.72438986 + -Hartree energ DENC = -27807481.33228887 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -11401.14253121 + PAW double counting = 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electron 12505.9964025 magnetization + augmentation part 5751.9807874 magnetization + + Broyden mixing: + rms(total) = 0.10641E+02 rms(broyden)= 0.10641E+02 + rms(prec ) = 0.10806E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 39801.56787930 + Ewald energy TEWEN = 26626085.72438986 + -Hartree energ DENC = -27807481.33228887 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -11401.14253121 + PAW double counting = 987597.23948095 -934981.99874684 + entropy T*S EENTRO = -0.68026370 + eigenvalues EBANDS = -79863.30078525 + atomic energy EATOM = 1177406.62200342 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -2837.30086232 eV + + energy without entropy = -2836.62059862 energy(sigma->0) = -2837.07410775 + + +-------------------------------------------------------------------------------------------------------- + + 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+ total amount of memory used by VASP MPI-rank0 17498496. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj : 215802. kBytes + fftplans : 329801. kBytes + grid : 912070. kBytes + one-center : 8934. kBytes + wavefun : 16001889. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1056.424 + User time (sec): 961.722 + System time (sec): 94.703 + Elapsed time (sec): 1085.918 + + Maximum memory used (kb): 18914204. + Average memory used (kb): N/A + + Minor page faults: 1865746 + Major page faults: 11625 + Voluntary context switches: 298813 diff --git a/VASP/bench2/NLR-results/4GPU_KPAR1/job.slurm b/VASP/bench2/NLR-results/4GPU_KPAR1/job.slurm new file mode 100644 index 0000000..3c5747b --- /dev/null +++ b/VASP/bench2/NLR-results/4GPU_KPAR1/job.slurm @@ -0,0 +1,17 @@ +#!/bin/bash + +#SBATCH --account=hpcapps +#SBATCH --nodes=1 +#SBATCH --gpus=4 +#SBATCH --ntasks-per-node=4 +#SBATCH --cpus-per-task=1 +#SBATCH --time=02:00:00 +#SBATCH --job-name=vasp-bench2 +#SBATCH --mem=340G + +export MPICH_GPU_SUPPORT_ENABLED=1 + +module load vasp/6.5.1 +module list &> mlist + +time srun vasp_gam diff --git a/VASP/bench2/NLR-results/4GPU_KPAR1/vasprun.xml b/VASP/bench2/NLR-results/4GPU_KPAR1/vasprun.xml new file mode 100644 index 0000000..aca3a63 --- /dev/null +++ b/VASP/bench2/NLR-results/4GPU_KPAR1/vasprun.xml @@ -0,0 +1,16900 @@ + + + + vasp + 6.5.1 + 10Mar25 (build Sep 17 2025 13:25:28) gamma-only parallel + LinuxNV + 2025 09 22 + 17:04:08 + + + Butanethiol on Ag 100 surface, 3-layer slab + 0 + MEDIUM + Fast + 2 + 4 + 0.00000100 + 1 + 1 + 400.00000000 + 0.40000000 + A + T + 1 + 0.10000000 + 3 + 1 + T + T + PE + + + + + + 33.93000000 0.00000000 0.00000000 + 0.00000000 33.93000000 0.00000000 + 0.00000000 0.00000000 50.00000000 + + 57562.24500000 + + 0.02947244 0.00000000 0.00000000 + 0.00000000 0.02947244 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0.49231969 0.48655113 0.69357104 + 0.46000978 0.51992732 0.68615200 + 0.41982514 0.49614232 0.72291102 + 0.44683495 0.43873646 0.68438704 + 0.37434041 0.44832765 0.71372600 + 0.39130156 0.44426858 0.74623402 + 0.47972370 0.48916581 0.64727200 + + + From da1dbb98337f648c49e92ca27367183c36058dd8 Mon Sep 17 00:00:00 2001 From: Jacob Clary <35705356+jacobclary@users.noreply.github.com> Date: Mon, 16 Feb 2026 09:53:58 -0700 Subject: [PATCH 03/20] Revise README for clarity on benchmarks and validation Updated README to clarify benchmark requirements and validation process. --- LAMMPS/README.md | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/LAMMPS/README.md b/LAMMPS/README.md index f144948..907782d 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -3,27 +3,27 @@ LAMMPS is open-source software licensed under the GPLv3. Description ----------- -Source code of LAMMPS version 22-Jul-2025 is available from [https://github.com/lammps/lammps/releases/tag/stable_22Jul2025](https://github.com/lammps/lammps/releases/tag/stable_22Jul2025). Benchmark results must be produced with this version. +This benchmark was generated using LAMMPS version 22-Jul-2025. The source code for this version is available from [https://github.com/lammps/lammps/releases/tag/stable_22Jul2025](https://github.com/lammps/lammps/releases/tag/stable_22Jul2025). Although we do not specify usage of a particular LAMMPS release, a recent version is preferred. -Directory `input` has LAMMPS inputs. Sample Slurm scripts have been provided for reference. +The `input` directory has the LAMMPS inputs. Sample Slurm scripts have also been provided for reference. -We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs. It contains coordinates and velocities of ~0.75 million atoms in a cubic unit cell, ~20 nm on a side, representing a 35% LiCl solution pre-equlibrated to 300K and 1 atm. Larger unit cells for "medium" and "large" systems are generated programmatically from this file. +We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs. It contains coordinates and velocities of ~0.75 million atoms in a cubic unit cell, ~20 nm on a side, representing a 35% LiCl solution pre-equlibrated to 300 K and 1 atm. Larger unit cells for the "medium" and "large" benchmarks are generated programmatically from this file. -Three LAMMPS benchmarks are required, and input files `small.in`, `medium.in`, `large.in`, and `xlarge.in` are provided. For `medium.in`, `large.in`, and `xlarge.in`, the unit cell decribed above is replicated to create larger cubic cells (via LAMMPS `replicate` commands). +Only the medium and large LAMMPS benchmarks are required, however we provide input files for the small, medium, large, and xlarge benchmarks. They are named `small.in`, `medium.in`, `large.in`, and `xlarge.in`. For `medium.in`, `large.in`, and `xlarge.in`, the unit cell decribed above is replicated to create larger cubic cells (via the LAMMPS `replicate` commands). -Directory `NREL_results` has reference results for validation. +The `NLR_results` directory has reference results for validation. How to Build ------------ -The benchmark results for "As-is" tests must be generated from LAMMPS version 22-Jul-2025. Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used and reported as the "optimized code" in the reporting spreadsheet. +Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used for all tests in the reporting spreadsheet. -LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NREL as soon as possible for possiblilty of using other package. +LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using other package. How to Run ---------- The "As-is" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, OMP_NUM_THREADS should be set to 1. Two sample Slurm scripts can be found in `std.4` and `gpu.44` directories for a 4-standard-node run and a 4-GPU-node run with 4 GPUs per node, respectively. - -Each benchmark case should be run on 1, 2, 4, 8... nodes. For `large` and `xlarge` jobs, especially running on a small number of Accelerated nodes, it is possible that jobs won't run due to the limitation of memory. In this case, `Out of Memory` should be reported in the Spreadsheet response. It is possible that the optimal speed is achieved when number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror needs to vary the number of MPI ranks per node to find the optimal value. The "# cores" reported should reflect the number of `physical` CPU cores hosting independent threads of execution. + +Each benchmark case should be run on 1, 2, 4, 8... nodes, up to the maximum number of nodes available for testing. It is possible that some benchmarks may not run on small node counts due to memory constraints, such as for the `large` and `xlarge` benchmarks on a small amount of Accelerated nodes. `Out of Memory` should be reported for any of these cases in the Spreadsheet response. It is also possible that the optimal speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of `physical` CPU cores hosting independent threads of execution. For each benchmark system size, the total simulation time is controlled via the input parameter `thermo` in the LAMMPS input scripts. As MPI rank counts are increased, `thermo` should be increased in order to maintain a simulation wall time ("Loop time") of 300 seconds or greater, and to keep the total number of simulation steps ("total-running-steps") equal to 10 times `thermo`. @@ -31,13 +31,13 @@ How to Validate ------------------------- Numerical results vary somewhat with respect to the number of MPI ranks employed. In recognition of this, we are requesting validation only on four specific runs: using the `medium_numerical_test.in` input in directory `input`, with 64 MPI ranks and on both Standard and Accelerated nodes. For the validation runs, OMP_NUM_THREADS must be set to 1. The performance results from these validation runs are not to be entered into the reporting sheet. A sample Slurm script is provided in `numerical_std` directory. -A script named `validate.sh` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NREL. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NREL_results` containing reference data. The usage is: +A script named `validate.sh` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The usage is: -`./validate.sh PATH_TO_OUTPUT/lammps_output PATH_TO_NREL_RESULTS/` +`./validate.sh PATH_TO_OUTPUT/lammps_output PATH_TO_NLR_RESULTS/` -(Example: `./validate.sh numerical_std/medium_numerical_test.log NREL_results/` ) +(Example: `./validate.sh numerical_std/medium_numerical_test.log NLR_results/` ) -This will produce a file called `thermo.dat` that contains time, temperature, and energy output for the run; and, a file `rms_errors.dat` that contains validation information. The first line in `rms_errors.dat` gives the average temperature and energy for the run. These should have values of approximately 300 and -8.9e+07, respectively. The second line gives the relative root-mean-squared deviation between the output provided by NREL (in `NREL_thermo.dat`) and the output from the test run. Reasonable relative deviations are less than 10-3 for temperature and 10-5 for energy. The validation script returns either "run validated" or "run not validated" on the third line of `rms_errors.dat`, depending on whether deviations are less than or greater than these thresholds, respectively. +This will produce a file called `thermo.dat` that contains time, temperature, and energy output for the run; and, a file `rms_errors.dat` that contains validation information. The first line in `rms_errors.dat` gives the average temperature and energy for the run. These should have values of approximately 300 and -8.9e+07, respectively. The second line gives the relative root-mean-squared deviation between the output provided by NLR (in `NLR_thermo.dat`) and the output from the test run. Reasonable relative deviations are less than 10-3 for temperature and 10-5 for energy. The validation script returns either "run validated" or "run not validated" on the third line of `rms_errors.dat`, depending on whether deviations are less than or greater than these thresholds, respectively. Reporting Results ----------------- From 031b143092a8bb3f35a8962edaf8d5585eac175e Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 09:51:44 -0700 Subject: [PATCH 04/20] README updates, shortening timesteps required, adding collection script --- LAMMPS/NREL_results/NREL_thermo.dat | 102 ------------- LAMMPS/README.md | 32 ++-- LAMMPS/collect-perf-results.py | 139 ++++++++++++++++++ LAMMPS/gpu.44/lammps.slurm | 53 ------- LAMMPS/{input/xlarge.in => large/lammps.in} | 11 +- .../NLR_results/lammps.out} | 0 .../lammps.in} | 6 +- LAMMPS/medium-validation/validate.py | 106 +++++++++++++ LAMMPS/{input/medium.in => medium/lammps.in} | 9 +- LAMMPS/numerical_std/lammps.slurm | 35 ----- .../sample-slurm-scripts/gpu-validation.slurm | 22 +++ LAMMPS/sample-slurm-scripts/gpu.slurm | 21 +++ .../sample-slurm-scripts/std-validation.slurm | 18 +++ LAMMPS/sample-slurm-scripts/std.slurm | 17 +++ LAMMPS/{input/small.in => small/lammps.in} | 7 +- LAMMPS/std.4/lammps.slurm | 45 ------ LAMMPS/validate.sh | 25 ---- LAMMPS/{input/large.in => xlarge/lammps.in} | 9 +- 18 files changed, 367 insertions(+), 290 deletions(-) delete mode 100644 LAMMPS/NREL_results/NREL_thermo.dat create mode 100755 LAMMPS/collect-perf-results.py delete mode 100644 LAMMPS/gpu.44/lammps.slurm rename LAMMPS/{input/xlarge.in => large/lammps.in} (70%) rename LAMMPS/{NREL_results/NREL_medium_numerical_test.log => medium-validation/NLR_results/lammps.out} (100%) rename LAMMPS/{input/medium_numerical_test.in => medium-validation/lammps.in} (81%) create mode 100755 LAMMPS/medium-validation/validate.py rename LAMMPS/{input/medium.in => medium/lammps.in} (73%) delete mode 100644 LAMMPS/numerical_std/lammps.slurm create mode 100644 LAMMPS/sample-slurm-scripts/gpu-validation.slurm create mode 100644 LAMMPS/sample-slurm-scripts/gpu.slurm create mode 100644 LAMMPS/sample-slurm-scripts/std-validation.slurm create mode 100644 LAMMPS/sample-slurm-scripts/std.slurm rename LAMMPS/{input/small.in => small/lammps.in} (77%) delete mode 100644 LAMMPS/std.4/lammps.slurm delete mode 100755 LAMMPS/validate.sh rename LAMMPS/{input/large.in => xlarge/lammps.in} (75%) diff --git a/LAMMPS/NREL_results/NREL_thermo.dat b/LAMMPS/NREL_results/NREL_thermo.dat deleted file mode 100644 index 3dd39d5..0000000 --- a/LAMMPS/NREL_results/NREL_thermo.dat +++ /dev/null @@ -1,102 +0,0 @@ -Step Temp TotEng -0 299.89378 -89825891 -200 299.54898 -89825808 -400 299.76808 -89825714 -600 299.85811 -89826074 -800 300.06747 -89825995 -1000 300.07379 -89825985 -1200 300.17991 -89825901 -1400 300.1056 -89826087 -1600 300.10295 -89826030 -1800 300.03496 -89826080 -2000 300.19814 -89826038 -2200 300.01729 -89826069 -2400 300.03503 -89826026 -2600 300.12975 -89826090 -2800 300.05097 -89826114 -3000 300.18833 -89826168 -3200 300.1826 -89826150 -3400 300.18032 -89826220 -3600 300.16471 -89826143 -3800 300.10122 -89826233 -4000 300.03809 -89826189 -4200 300.177 -89826249 -4400 299.98791 -89826205 -4600 300.24476 -89826301 -4800 300.02129 -89826233 -5000 300.1181 -89826308 -5200 300.1315 -89826288 -5400 300.00359 -89826280 -5600 300.22076 -89826355 -5800 300.17631 -89826319 -6000 300.06391 -89826348 -6200 300.12355 -89826373 -6400 300.32269 -89826468 -6600 300.33023 -89826428 -6800 300.34013 -89826422 -7000 300.2868 -89826512 -7200 300.20125 -89826497 -7400 300.24138 -89826507 -7600 300.20957 -89826494 -7800 300.28787 -89826536 -8000 300.32203 -89826557 -8200 300.34364 -89826539 -8400 300.36121 -89826623 -8600 300.29859 -89826594 -8800 300.32436 -89826611 -9000 300.40067 -89826631 -9200 300.28678 -89826662 -9400 300.33577 -89826662 -9600 300.23895 -89826700 -9800 300.36418 -89826755 -10000 300.46528 -89826710 -10200 300.33872 -89826682 -10400 300.32297 -89826739 -10600 300.42855 -89826848 -10800 300.37628 -89826770 -11000 300.37394 -89826832 -11200 300.32522 -89826822 -11400 300.42622 -89826818 -11600 300.44477 -89826829 -11800 300.32545 -89826864 -12000 300.48726 -89826870 -12200 300.55703 -89826962 -12400 300.69066 -89826884 -12600 300.45654 -89826947 -12800 300.39889 -89826917 -13000 300.51956 -89827029 -13200 300.45887 -89827004 -13400 300.46361 -89827036 -13600 300.52323 -89827051 -13800 300.4699 -89827008 -14000 300.43126 -89827083 -14200 300.36681 -89827070 -14400 300.34866 -89827083 -14600 300.47872 -89827087 -14800 300.58153 -89827116 -15000 300.45608 -89827110 -15200 300.46822 -89827168 -15400 300.56243 -89827083 -15600 300.53497 -89827189 -15800 300.60285 -89827148 -16000 300.43959 -89827190 -16200 300.45462 -89827147 -16400 300.51883 -89827250 -16600 300.44245 -89827184 -16800 300.60891 -89827205 -17000 300.6634 -89827273 -17200 300.48896 -89827251 -17400 300.64372 -89827301 -17600 300.58996 -89827321 -17800 300.51067 -89827321 -18000 300.67584 -89827386 -18200 300.69147 -89827285 -18400 300.59506 -89827343 -18600 300.61378 -89827405 -18800 300.89563 -89827375 -19000 300.68574 -89827445 -19200 300.59506 -89827401 -19400 300.62322 -89827439 -19600 300.646 -89827391 -19800 300.61173 -89827458 -20000 300.58268 -89827529 diff --git a/LAMMPS/README.md b/LAMMPS/README.md index 907782d..cad743c 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -5,39 +5,39 @@ Description ----------- This benchmark was generated using LAMMPS version 22-Jul-2025. The source code for this version is available from [https://github.com/lammps/lammps/releases/tag/stable_22Jul2025](https://github.com/lammps/lammps/releases/tag/stable_22Jul2025). Although we do not specify usage of a particular LAMMPS release, a recent version is preferred. -The `input` directory has the LAMMPS inputs. Sample Slurm scripts have also been provided for reference. +This benchmark performs short simulations of a 35% LiCl solution pre-equlibrated to 300 K and 1 atm with about 0.75 million atoms in a cubic cell, ~20 nm on a side. We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs, for example using `bunzip2 data.begin.bz2`. It contains coordinates and velocities of the atoms. -We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs. It contains coordinates and velocities of ~0.75 million atoms in a cubic unit cell, ~20 nm on a side, representing a 35% LiCl solution pre-equlibrated to 300 K and 1 atm. Larger unit cells for the "medium" and "large" benchmarks are generated programmatically from this file. +There are 4 benchmark sizes: small, medium, large, and xlarge. The medium, large, and xlarge sizes are generated programatically via the LAMMPS `replicate` input flag in each respective input file. The medium size replicates data.begin into a 2x2x2 supercell, the large a 4x4x4, and the xlarge a 8x8x8. Each benchmark size is locatd in a separate directory with its own `lammps.in` file read by the `lmp` executable. -Only the medium and large LAMMPS benchmarks are required, however we provide input files for the small, medium, large, and xlarge benchmarks. They are named `small.in`, `medium.in`, `large.in`, and `xlarge.in`. For `medium.in`, `large.in`, and `xlarge.in`, the unit cell decribed above is replicated to create larger cubic cells (via the LAMMPS `replicate` commands). +For time performance benchmarks, only the medium and large benchmarks are required in the response. The other sizes are only provided for debugging/testing and optional responses. Each size benchmark runs for a specified number of timesteps, printing thermodynamic logging information 10 times along the trajectory. The only value in the input file that can be modified is the thermo_print tag, which may only be increased if a longer trajectory would better showcase the Offeror's system/performance. The total timesteps were selected such that all benchmarks ran in under ~10 minutes on NLR's Kestrel machine using the fewest resources that can hold the system in memory. -The `NLR_results` directory has reference results for validation. +For the correctness validation part of the response, we only require 1 medium benchmark run on both Standard and Accelerated nodes. See the section below for further details and requirements. A directory with reference results and a validation script are provided in the `medium-validation` directory. + +Sample Slurm scripts have also been provided for reference in `sample-slurm-scripts`. How to Build ------------ Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used for all tests in the reporting spreadsheet. -LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using other package. +LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using another package. How to Run ---------- -The "As-is" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, OMP_NUM_THREADS should be set to 1. Two sample Slurm scripts can be found in `std.4` and `gpu.44` directories for a 4-standard-node run and a 4-GPU-node run with 4 GPUs per node, respectively. - -Each benchmark case should be run on 1, 2, 4, 8... nodes, up to the maximum number of nodes available for testing. It is possible that some benchmarks may not run on small node counts due to memory constraints, such as for the `large` and `xlarge` benchmarks on a small amount of Accelerated nodes. `Out of Memory` should be reported for any of these cases in the Spreadsheet response. It is also possible that the optimal speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of `physical` CPU cores hosting independent threads of execution. +The "As-is" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, `OMP_NUM_THREADS=1`. -For each benchmark system size, the total simulation time is controlled via the input parameter `thermo` in the LAMMPS input scripts. As MPI rank counts are increased, `thermo` should be increased in order to maintain a simulation wall time ("Loop time") of 300 seconds or greater, and to keep the total number of simulation steps ("total-running-steps") equal to 10 times `thermo`. +The medium and large benchmarks should be run on N, 2N, 4N, etc... nodes, where N is the smallest number of nodes/devices that can hold the benchmark in memory. The maximum number of nodes in the series should be the maximum number of nodes available to the Offeror for testing. The Offeror may optionally specify `Out of Memory` in the reporting spreadsheet for small node counts if the benchmarks fail due to memory constraints, if that facilitates high-throughput testing. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of physical CPU cores hosting independent threads of execution. How to Validate -------------------------- -Numerical results vary somewhat with respect to the number of MPI ranks employed. In recognition of this, we are requesting validation only on four specific runs: using the `medium_numerical_test.in` input in directory `input`, with 64 MPI ranks and on both Standard and Accelerated nodes. For the validation runs, OMP_NUM_THREADS must be set to 1. The performance results from these validation runs are not to be entered into the reporting sheet. A sample Slurm script is provided in `numerical_std` directory. +--------------- +Numerical results vary somewhat with respect to the number of MPI ranks employed. In recognition of this, we are requesting validation only on two specific runs specifically targeted at validation. The performance results from these validation runs are not to be entered into the reporting sheet. The two runs should both use the `medium-validation/lammps.in`, with 64 MPI ranks, and `OMP_NUM_THREADS=1`, and be run on both Standard and Accelerated nodes. Sample Slurm scripts are provided in `medium-validation` directory. -A script named `validate.sh` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The usage is: +A script named `validate.py` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The general usage is: -`./validate.sh PATH_TO_OUTPUT/lammps_output PATH_TO_NLR_RESULTS/` +`./validate.py PATH/lammps_output.log NLR-results/medium_validation.log` -(Example: `./validate.sh numerical_std/medium_numerical_test.log NLR_results/` ) +(Example: `./validate.py medium_validation/medium_validation.log NLR-results/medium_validation.log`) -This will produce a file called `thermo.dat` that contains time, temperature, and energy output for the run; and, a file `rms_errors.dat` that contains validation information. The first line in `rms_errors.dat` gives the average temperature and energy for the run. These should have values of approximately 300 and -8.9e+07, respectively. The second line gives the relative root-mean-squared deviation between the output provided by NLR (in `NLR_thermo.dat`) and the output from the test run. Reasonable relative deviations are less than 10-3 for temperature and 10-5 for energy. The validation script returns either "run validated" or "run not validated" on the third line of `rms_errors.dat`, depending on whether deviations are less than or greater than these thresholds, respectively. +This script will print the average temperature and energy for the reference NLR results and Offeror's validation run. These values should be approximately 300 and -8.9e+07, respectively. The next line gives the relative root mean squared error (RMSE) between the NLR reference output provided by NLR (in `medium-validation/NLR-results/medium_validation.log`) and the output from the test run. Reasonable relative deviations are less than 10-3 for temperature and 10-5 for energy. The validation script prints either "Run validated successfully" or "Run was NOT validated", depending on whether deviations are less than or greater than these thresholds, respectively. Reporting Results ----------------- @@ -49,5 +49,5 @@ For the Spreadsheet response, the target performance numbers are "timesteps/s" a In this case, the number-of-steps is 8000, the loop-time is 317.023 seconds, and the performance is 25.235 timesteps/s. ## What Must be Returned -In addition to the performance results, (a) output log files from the four validation runs, and (b) `rms_errors.dat` files from validation should also be included in the File response. +In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File response. diff --git a/LAMMPS/collect-perf-results.py b/LAMMPS/collect-perf-results.py new file mode 100755 index 0000000..d3842d0 --- /dev/null +++ b/LAMMPS/collect-perf-results.py @@ -0,0 +1,139 @@ +#!/usr/bin/env python3 +""" +Usage: + ./collect-results.py path/to/log1 path/to/log2 ... +""" + +from __future__ import annotations + +import re +import sys +from dataclasses import dataclass +from pathlib import Path + + +START_PREFIX = "--- Starting run:" + + +@dataclass(frozen=True) +class RunSummary: + benchmark: str + mpi_tasks: int + nsteps: int + loop_time_s: float + cpu_pct: float + timesteps_per_s: float + + @property + def s_per_timestep(self) -> float: + return 1.0 / self.timesteps_per_s + + +_START_RE = re.compile(r"^--- Starting run:\s*(.*?)\s*---\s*$") +_LOOP_RE = re.compile( + r"^Loop time of\s+([0-9]*\.?[0-9]+)\s+on\s+\d+\s+procs\s+for\s+(\d+)\s+steps\b" +) +_PERF_RE = re.compile(r"timesteps/s\b") +_PERF_TS_RE = re.compile(r"([0-9]*\.?[0-9]+)\s+timesteps/s\b") +_CPU_RE = re.compile(r"^([0-9]*\.?[0-9]+)%\s+CPU use with\s+(\d+)\s+MPI tasks\b") + + +def parse_log(path: str | Path) -> RunSummary: + benchmark: str | None = None + loop_time_s: float | None = None + nsteps: int | None = None + cpu_pct: float | None = None + mpi_tasks: int | None = None + timesteps_per_s: float | None = None + + with open(path, "r") as f: + for line in f: + line = line.rstrip("\n") + + if benchmark is None and line.startswith(START_PREFIX): + m = _START_RE.match(line) + if m: + benchmark = m.group(1).strip().split()[0] + continue + + if loop_time_s is None or nsteps is None: + m = _LOOP_RE.match(line) + if m: + loop_time_s = float(m.group(1)) + nsteps = int(m.group(2)) + continue + + if timesteps_per_s is None and _PERF_RE.search(line): + m = _PERF_TS_RE.search(line) + if m: + timesteps_per_s = float(m.group(1)) + continue + + if cpu_pct is None: + m = _CPU_RE.match(line) + if m: + cpu_pct = float(m.group(1)) + mpi_tasks = int(m.group(2)) + continue + + missing = [k for k, v in { + "benchmark": benchmark, + "mpi_tasks": mpi_tasks, + "nsteps": nsteps, + "loop_time_s": loop_time_s, + "cpu_pct": cpu_pct, + "timesteps_per_s": timesteps_per_s, + }.items() if v is None] + + if missing: + raise ValueError(f"{path}: missing fields: {', '.join(missing)}") + + assert benchmark is not None + assert mpi_tasks is not None + assert nsteps is not None + assert loop_time_s is not None + assert cpu_pct is not None + assert timesteps_per_s is not None + + return RunSummary( + benchmark, + mpi_tasks, + nsteps, + loop_time_s, + cpu_pct, + timesteps_per_s, + ) + + +def main(paths: list[str]) -> int: + print(f"Processing the file paths: {paths}\n\n") + + print( + "Benchmark MPItasks Nsteps LoopTime(s) " + "%CPUusage Performance(timesteps/s) Performance(s/timestep)" + ) + + for p in paths: + try: + s = parse_log(p) + except Exception as e: + print(f"[skip] {e}") + continue + + print( + f"{s.benchmark:<8} " + f"{s.mpi_tasks:>6d} " + f"{s.nsteps:>6d} " + f"{s.loop_time_s:>10.3f} " + f"{s.cpu_pct:>5.1f} " + f"{s.timesteps_per_s:>8.3f} " + f"{s.s_per_timestep:>8.4f}" + ) + + +if __name__ == "__main__": + if len(sys.argv) < 2: + print("Usage: ./collect-results.py file1.log file2.log ...") + raise SystemExit(1) + main(sys.argv[1:]) + diff --git a/LAMMPS/gpu.44/lammps.slurm b/LAMMPS/gpu.44/lammps.slurm deleted file mode 100644 index 7f2482e..0000000 --- a/LAMMPS/gpu.44/lammps.slurm +++ /dev/null @@ -1,53 +0,0 @@ -#!/bin/bash -#SBATCH --job-name g44 -#SBATCH --nodes=4 #Request 4 nodes -#SBATCH --gres=gpu:4 #Request 4 GPU per node -#SBATCH --tasks-per-node=32 #Running 32 MPI tasks per node -#SBATCH --time=4:00:00 -#SBATCH --account=hpcapps -#SBATCH --error=std.err -#SBATCH --output=std.out - -#Sample run on NREL's Kestrel -#Requesting 4 nodes with 4 GPUs per node and 32 tasks per node. -#Load modules -module load lammps/072225-gpu -#Required for baseline -export OMP_NUM_THREADS=1 - -ntasks=$SLURM_NTASKS -taskpernode=$SLURM_NTASKS_PER_NODE -run_cmd="srun --ntasks $ntasks --tasks-per-node=$taskpernode" - -lmp_path=lmp -input_path=../input -run_name=(small medium large xlarge) - -ngpus=$((SLURM_GPUS_ON_NODE)) - -#This parameter makes job longer to have >300s wall time -#Adjust it if necessary -scale=$((SLURM_JOB_NUM_NODES*ngpus)) - -gpu_opt="-sf gpu -pk gpu $ngpus" - -echo Run $ntasks MPI ranks with $ngpus GPU per node -echo task per node is $taskpernode -for name in "${run_name[@]}" -do - echo Run $name - line=`grep "thermo_print equal" $input_path/$name.in` - IFS=', ' read -r -a array <<< "$line" - old_step="${array[3]}" - new_step=$((old_step*scale)) - sed "s/thermo_print equal $old_step/thermo_print equal $new_step/" $input_path/$name.in > $name.in - diff $name.in $input_path/$name.in - time $run_cmd $lmp_path $gpu_opt -in $name.in >& $name.$taskpernode.log - grep Loop $name.$taskpernode.log - grep day $name.$taskpernode.log -done - -echo Results are in std.out - - - diff --git a/LAMMPS/input/xlarge.in b/LAMMPS/large/lammps.in similarity index 70% rename from LAMMPS/input/xlarge.in rename to LAMMPS/large/lammps.in index 2507861..d39c25c 100644 --- a/LAMMPS/input/xlarge.in +++ b/LAMMPS/large/lammps.in @@ -1,5 +1,9 @@ -variable thermo_print equal 2 +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" + +variable thermo_print equal 20 variable total_step equal ${thermo_print}*10 + units real boundary p p p neighbor 2.0 bin @@ -12,12 +16,11 @@ pair_style lj/cut/coul/long 10.0 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data ../data.begin -replicate 8 8 8 +replicate 4 4 4 fix microcanonical all nve timestep 1 thermo ${thermo_print} -#restart ${total_step} large +thermo_modify flush yes run ${total_step} -#write_data data.large diff --git a/LAMMPS/NREL_results/NREL_medium_numerical_test.log b/LAMMPS/medium-validation/NLR_results/lammps.out similarity index 100% rename from LAMMPS/NREL_results/NREL_medium_numerical_test.log rename to LAMMPS/medium-validation/NLR_results/lammps.out diff --git a/LAMMPS/input/medium_numerical_test.in b/LAMMPS/medium-validation/lammps.in similarity index 81% rename from LAMMPS/input/medium_numerical_test.in rename to LAMMPS/medium-validation/lammps.in index 06e9892..8228b4d 100644 --- a/LAMMPS/input/medium_numerical_test.in +++ b/LAMMPS/medium-validation/lammps.in @@ -1,5 +1,9 @@ +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" + variable thermo_print equal 200 variable total_step equal ${thermo_print}*100 + units real boundary p p p neighbor 2.0 bin @@ -16,8 +20,6 @@ replicate 2 2 2 fix microcanonical all nve timestep 1 thermo ${thermo_print} -#restart ${total_step} medium run ${total_step} -#write_data data.medium diff --git a/LAMMPS/medium-validation/validate.py b/LAMMPS/medium-validation/validate.py new file mode 100755 index 0000000..ea1dd81 --- /dev/null +++ b/LAMMPS/medium-validation/validate.py @@ -0,0 +1,106 @@ +#!/usr/bin/env python3 +""" +Usage: + ./validate.py PATH/lammps_output.log NLR-results/medium_validation.log + +Parses the first thermo block (from the header line containing 'Step' up to the +line containing 'Loop') and compares Temp and TotEng between the two logs. +""" + +from __future__ import annotations + +import sys +from pathlib import Path + +import numpy as np +import pandas as pd + + +def read_thermo_block(path: str | Path) -> pd.DataFrame: + """Extract Step, Temp, TotEng from a LAMMPS-style log thermo block.""" + rows: list[tuple[int, float, float]] = [] + in_block = False + + with open(path, "r") as f: + for line in f: + if not in_block: + if line.split()[:1] == ["Step"]: # header line starts the block + in_block = True + continue + + if "Loop" in line: + break + + cols = line.split() + if not cols or cols[0].startswith("#"): + continue + + # Expect: Step Temp E_pair E_mol TotEng Press + # Want to keep Step, Temp, and TotEng + if len(cols) >= 5: + step = int(cols[0]) + temp = float(cols[1]) + toteng = float(cols[4]) + rows.append((step, temp, toteng)) + + if not rows: + raise ValueError(f"No thermo data found in {path!s}") + return pd.DataFrame(rows, columns=["Step", "Temp", "TotEng"]) + + +def main(offeror_log: str, nlr_log: str) -> int: + offeror_df = read_thermo_block(offeror_log) + nlr_df = read_thermo_block(nlr_log) + + assert len(offeror_df) == len(nlr_df), ( + f"Thermo length mismatch: " + f"{len(offeror_df)} (offeror) vs {len(nlr_df)} (NLR)" + ) + + merged = pd.concat( + [nlr_df[["Temp", "TotEng"]], offeror_df[["Temp", "TotEng"]]], + axis=1, + keys=["NLR", "Offeror"], + ) + merged.columns = ["NLR_Temp", "NLR_TotEng", "Offeror_Temp", "Offeror_TotEng"] + + nlr_temp_avg = float(merged["NLR_Temp"].mean()) + nlr_toteng_avg = float(merged["NLR_TotEng"].mean()) + offeror_temp_avg = float(merged["Offeror_Temp"].mean()) + offeror_toteng_avg = float(merged["Offeror_TotEng"].mean()) + assert offeror_temp_avg != 0.0, "Offeror_Temp average is zero; cannot form relative RMSE." + assert offeror_toteng_avg != 0.0, "Offeror_TotEng average is zero; cannot form relative RMSE." + + rms_temp = float(np.sqrt(((merged["NLR_Temp"] - merged["Offeror_Temp"]) ** 2).mean()) / offeror_temp_avg) + rms_toteng = float( + np.sqrt(((merged["NLR_TotEng"] - merged["Offeror_TotEng"]) ** 2).mean()) / offeror_toteng_avg + ) + + validated = (rms_temp < 1.0e-3) and (rms_toteng < 1.0e-5) + status = "Run validated successfully!" if validated else "Run was NOT validated..." + + print(f"NLR average T and E: {nlr_temp_avg:.6e} {nlr_toteng_avg:.6e}") + print(f"Offeror average T and E: {offeror_temp_avg:.6e} {offeror_toteng_avg:.6e}") + print(f"Relative RMS errors: {rms_temp:.6e} {rms_toteng:.6e}") + print(status) + + # These file outputs are available, but commented out + # out_dir = Path(offeror_log).resolve().parent + # offeror_df.to_csv(out_dir / "thermo.dat", sep=" ", index=False) + + # out_dir = Path(nlr_log).resolve().parent + # with open(out_dir / "rms_errors.dat", "w") as outfile: + # outfile.write(f"NLR average T and E: {nlr_temp_avg:.6e} {nlr_toteng_avg:.6e}\n") + # outfile.write(f"Offeror average T and E: {offeror_temp_avg:.6e} {offeror_toteng_avg:.6e}\n") + # outfile.write(f"Relative RMS errors: {rms_temp:.6e} {rms_toteng:.6e}\n") + # outfile.write(f"{status}\n") + + return 0 if validated else 2 + + +if __name__ == "__main__": + if len(sys.argv) != 3: + print("Usage: ./validate.py PATH/lammps_output.log NLR-results/medium_validation.log") + raise SystemExit(1) + raise SystemExit(main(sys.argv[1], sys.argv[2])) + diff --git a/LAMMPS/input/medium.in b/LAMMPS/medium/lammps.in similarity index 73% rename from LAMMPS/input/medium.in rename to LAMMPS/medium/lammps.in index 535c5dd..cfde907 100644 --- a/LAMMPS/input/medium.in +++ b/LAMMPS/medium/lammps.in @@ -1,5 +1,9 @@ -variable thermo_print equal 50 +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" + +variable thermo_print equal 150 variable total_step equal ${thermo_print}*10 + units real boundary p p p neighbor 2.0 bin @@ -16,8 +20,7 @@ replicate 2 2 2 fix microcanonical all nve timestep 1 thermo ${thermo_print} -#restart ${total_step} medium +thermo_modify flush yes run ${total_step} -#write_data data.medium diff --git a/LAMMPS/numerical_std/lammps.slurm b/LAMMPS/numerical_std/lammps.slurm deleted file mode 100644 index a7382c7..0000000 --- a/LAMMPS/numerical_std/lammps.slurm +++ /dev/null @@ -1,35 +0,0 @@ -#!/bin/bash -#SBATCH --job-name num_std -#SBATCH --nodes=1 -#SBATCH --time=4:00:00 -#SBATCH --tasks-per-node=64 -#SBATCH --account=hpcapps -#SBATCH --error=std.err -#SBATCH --output=std.out - -#Sample run on NREL's Kestrel -#Requesting 1 nodes with 64 tasks per node. -#Load modules -module load lammps/072225-intel-mpich -#Required for baseline -export OMP_NUM_THREADS=1 - -ntasks=$SLURM_NTASKS -echo MPI run with $ntasks ranks -run_cmd="srun -n $ntasks" - -lmp_path=lmp -input_path=../input -run_name=(medium_numerical_test) - -echo Run $ntasks MPI ranks without GPU -for name in "${run_name[@]}" -do - echo Run $name - cp $input_path/$name.in . - time $run_cmd $lmp_path -in $name.in >& $name.log - ../validate.sh $name.log ../NREL_results -done - - - diff --git a/LAMMPS/sample-slurm-scripts/gpu-validation.slurm b/LAMMPS/sample-slurm-scripts/gpu-validation.slurm new file mode 100644 index 0000000..e24d04b --- /dev/null +++ b/LAMMPS/sample-slurm-scripts/gpu-validation.slurm @@ -0,0 +1,22 @@ +#!/bin/bash +#SBATCH --job-name lammps-acceleratednode +#SBATCH --nodes=2 +#SBATCH --gres=gpu:4 # Requests 4 GPUs per node +#SBATCH --tasks-per-node=32 # Running 32 MPI tasks per node +#SBATCH --time=1:00:00 +#SBATCH --account=hpcapps +#SBATCH --exclusive + +# Sample run on NLR's Kestrel machine +# Requesting 1 node with 64 tasks per node and 1 OMP thread for validation +# Required for validation +export OMP_NUM_THREADS=1 + +module load lammps/072225-gpu + +ntasks=$SLURM_NTASKS +tpn=$SLURM_NTASKS_PER_NODE +ngpus=$((SLURM_GPUS_ON_NODE)) +srun --ntasks $ntasks --tasks-per-node=$tpn lmp -sf gpu -pk gpu $ngpus -in lammps.in -log lammps-${ngpus}gpus-${SLURM_JOB_ID}.out + + diff --git a/LAMMPS/sample-slurm-scripts/gpu.slurm b/LAMMPS/sample-slurm-scripts/gpu.slurm new file mode 100644 index 0000000..dfaf12d --- /dev/null +++ b/LAMMPS/sample-slurm-scripts/gpu.slurm @@ -0,0 +1,21 @@ +#!/bin/bash +#SBATCH --job-name lammps-acceleratednode +#SBATCH --nodes=4 +#SBATCH --gres=gpu:4 # Requests 4 GPUs per node +#SBATCH --tasks-per-node=32 # Running 32 MPI tasks per node +#SBATCH --time=00:20:00 +#SBATCH --account=hpcapps +#SBATCH --exclusive + +# Sample run on NLR's Kestrel machine +# Required for baseline +export OMP_NUM_THREADS=1 + +module load lammps/072225-gpu + +ntasks=$SLURM_NTASKS +tpn=$SLURM_NTASKS_PER_NODE +ngpus=$((SLURM_GPUS_ON_NODE)) +srun --ntasks $ntasks --tasks-per-node=$tpn lmp -sf gpu -pk gpu $ngpus -in lammps.in -log lammps-${ngpus}gpus-${SLURM_JOB_ID}.out + + diff --git a/LAMMPS/sample-slurm-scripts/std-validation.slurm b/LAMMPS/sample-slurm-scripts/std-validation.slurm new file mode 100644 index 0000000..849e33e --- /dev/null +++ b/LAMMPS/sample-slurm-scripts/std-validation.slurm @@ -0,0 +1,18 @@ +#!/bin/bash +#SBATCH --job-name lammps-standardnode-validation +#SBATCH --nodes=1 +#SBATCH --time=1:00:00 +#SBATCH --tasks-per-node=64 +#SBATCH --account=hpcapps +#SBATCH --exclusive + + +# Sample run on NLR's Kestrel machine +# Requesting 1 node with 64 tasks per node and 1 OMP thread for validation +# Required for validation +export OMP_NUM_THREADS=1 + +module load lammps/072225-intel-mpich + +srun -n $SLURM_NTASKS lmp -in lammps.in -log lammps-${SLURM_NNODES}nodes-${SLURM_JOB_ID}.out + diff --git a/LAMMPS/sample-slurm-scripts/std.slurm b/LAMMPS/sample-slurm-scripts/std.slurm new file mode 100644 index 0000000..dfbbba0 --- /dev/null +++ b/LAMMPS/sample-slurm-scripts/std.slurm @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --job-name lammps-standardnode +#SBATCH --nodes=4 +#SBATCH --time=00:20:00 +#SBATCH --tasks-per-node=96 +#SBATCH --account=hpcapps +#SBATCH --exclusive + +# Sample run on NLR's Kestrel machine +# Required for baseline +export OMP_NUM_THREADS=1 + +module load lammps/072225-intel-mpich + +srun -n $SLURM_NTASKS lmp -in lammps.in -log lammps-${SLURM_NNODES}nodes-${SLURM_JOB_ID}.out + + diff --git a/LAMMPS/input/small.in b/LAMMPS/small/lammps.in similarity index 77% rename from LAMMPS/input/small.in rename to LAMMPS/small/lammps.in index a6fa6e9..cc1a45b 100644 --- a/LAMMPS/input/small.in +++ b/LAMMPS/small/lammps.in @@ -1,5 +1,9 @@ +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" + variable thermo_print equal 250 variable total_step equal ${thermo_print}*10 + units real boundary p p p neighbor 2.0 bin @@ -15,8 +19,7 @@ read_data ../data.begin fix microcanonical all nve timestep 1 thermo ${thermo_print} -#restart ${total_step} small +thermo_modify flush yes run ${total_step} -#write_data data.small diff --git a/LAMMPS/std.4/lammps.slurm b/LAMMPS/std.4/lammps.slurm deleted file mode 100644 index 9df6bc1..0000000 --- a/LAMMPS/std.4/lammps.slurm +++ /dev/null @@ -1,45 +0,0 @@ -#!/bin/bash -#SBATCH --job-name lmp.std4 -#SBATCH --nodes=4 -#SBATCH --time=4:00:00 -#SBATCH --tasks-per-node=96 -#SBATCH --account=hpcapps -#SBATCH --error=std.err -#SBATCH --output=std.out -#SBATCH --exclusive - -#Sample run on NREL's Kestrel -#Requesting 4 nodes with 96 tasks per node. -#Load modules -module load lammps/072225-intel-mpich -#Required for baseline -export OMP_NUM_THREADS=1 - -ntasks=$SLURM_NTASKS -run_cmd="srun -n $ntasks" - -lmp_path=lmp -input_path=../input -run_name=(small medium large xlarge) - -#This parameter makes job longer to have >300s wall time -#Adjust it if necessary -scale=$((SLURM_JOB_NUM_NODES*2)) - -echo Run $ntasks MPI ranks without GPU -for name in "${run_name[@]}" -do - echo Run $name - line=`grep "thermo_print equal" $input_path/$name.in` - IFS=', ' read -r -a array <<< "$line" - old_step="${array[3]}" - new_step=$((old_step*scale)) - sed "s/thermo_print equal $old_step/thermo_print equal $new_step/" $input_path/$name.in > $name.in - diff $name.in $input_path/$name.in - time $run_cmd $lmp_path -in $name.in >& $name.log - grep Loop $name.log - grep day $name.log -done - -echo Results are in std.out - diff --git a/LAMMPS/validate.sh b/LAMMPS/validate.sh deleted file mode 100755 index 0da2bdf..0000000 --- a/LAMMPS/validate.sh +++ /dev/null @@ -1,25 +0,0 @@ -#!/bin/bash -# Usage: ./validate.sh PATH/LAMMPS_OUTPUT_FILE NREL_RESULTS_Path - -grep -A 101 'Step ' $1 | awk '{print $1,$2,$5}' > 'thermo.dat' -#tail -n 1 $1 > 'walltime.dat' - -# Compare to NREL supplied results and form the *relative* RMS deviation between NREL-supplied and vendor-produced results for the temperature and total energy time series -paste -d' ' $2/NREL_thermo.dat thermo.dat | awk 'BEGIN{count = 0; t2 = 0.0; t_avg = 0.0; e2 = 0.0; e_avg = 0.0}{if ($1!="Step") { -tav = tav + $5; -eav = eav + $6; -t2 = t2 + ($2-$5)**2; -e2 = e2 + ($3-$6)**2; -count = count + 1}} -END{ -tav = tav/count; -eav = eav/count; -t_rms = sqrt(t2/count)/tav; -e_rms = sqrt(e2/count)/eav; -if (t_rms < 1.0e-3 && e_rms < 1.0e-5) { - validate_string = "run validated" -} else { - validate_string = "run not validated" -} -rms_string = sprintf("Average T and E: %e %e \nRelative RMS errors: %e %e",tav,eav,t_rms, e_rms);print rms_string; print validate_string}' > rms_errors.dat -cat rms_errors.dat diff --git a/LAMMPS/input/large.in b/LAMMPS/xlarge/lammps.in similarity index 75% rename from LAMMPS/input/large.in rename to LAMMPS/xlarge/lammps.in index 2fcc60a..058d062 100644 --- a/LAMMPS/input/large.in +++ b/LAMMPS/xlarge/lammps.in @@ -1,5 +1,9 @@ +variable run_name string "Xlarge NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" + variable thermo_print equal 10 variable total_step equal ${thermo_print}*10 + units real boundary p p p neighbor 2.0 bin @@ -12,12 +16,11 @@ pair_style lj/cut/coul/long 10.0 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data ../data.begin -replicate 4 4 4 +replicate 8 8 8 fix microcanonical all nve timestep 1 thermo ${thermo_print} -#restart ${total_step} large +thermo_modify flush yes run ${total_step} -#write_data data.large From 9dd7531222e860c974e6600e1d317b3680f4f2fb Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 10:05:52 -0700 Subject: [PATCH 05/20] Add README collection script text and sample NLR output files --- LAMMPS/README.md | 13 +- LAMMPS/large/NLR-results/accel-4gpus.out | 191 ++++++++++++++++++++++ LAMMPS/large/NLR-results/std-1nodes.out | 133 +++++++++++++++ LAMMPS/large/NLR-results/std-2nodes.out | 133 +++++++++++++++ LAMMPS/medium/NLR-results/accel-4gpus.out | 191 ++++++++++++++++++++++ LAMMPS/medium/NLR-results/std-1nodes.out | 133 +++++++++++++++ LAMMPS/medium/NLR-results/std-2nodes.out | 133 +++++++++++++++ LAMMPS/small/NLR-results/accel-4gpus.out | 176 ++++++++++++++++++++ LAMMPS/small/NLR-results/std-1nodes.out | 118 +++++++++++++ LAMMPS/small/NLR-results/std-2nodes.out | 118 +++++++++++++ 10 files changed, 1335 insertions(+), 4 deletions(-) create mode 100644 LAMMPS/large/NLR-results/accel-4gpus.out create mode 100644 LAMMPS/large/NLR-results/std-1nodes.out create mode 100644 LAMMPS/large/NLR-results/std-2nodes.out create mode 100644 LAMMPS/medium/NLR-results/accel-4gpus.out create mode 100644 LAMMPS/medium/NLR-results/std-1nodes.out create mode 100644 LAMMPS/medium/NLR-results/std-2nodes.out create mode 100644 LAMMPS/small/NLR-results/accel-4gpus.out create mode 100644 LAMMPS/small/NLR-results/std-1nodes.out create mode 100644 LAMMPS/small/NLR-results/std-2nodes.out diff --git a/LAMMPS/README.md b/LAMMPS/README.md index cad743c..fc63eda 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -41,12 +41,17 @@ This script will print the average temperature and energy for the reference NLR Reporting Results ----------------- -For the Spreadsheet response, the target performance numbers are "timesteps/s" as reported in the LAMMPS standard output stream. In addition to these values, the total number-of-steps that have been run and the reported "Loop time" must be included as well. Example logfile output looks like +For the Spreadsheet response, the target performance numbers are "s/timestep" (the inverse of "timesteps/s") as reported in the LAMMPS standard output stream. In addition to these values, the MPItasks, total number of steps that have been run, Loop time (s), and % CPU Usage must be included as well. Example logfile output looks like: -`Loop time of 317.023 on 128 procs for 8000 steps with 5952000 atoms` -`Performance: 2.180 ns/day, 11.008 hours/ns, 25.235 timesteps/s, 150.198 Matom-step/s` +`Loop time of 105.823 on 96 procs for 2500 steps with 744000 atoms` +`Performance: 2.041 ns/day, 11.758 hours/ns, 23.624 timesteps/s, 17.576 Matom-step/s` +`93.8% CPU use with 96 MPI tasks x 1 OpenMP threads` -In this case, the number-of-steps is 8000, the loop-time is 317.023 seconds, and the performance is 25.235 timesteps/s. +In this case, the MPI tasks is 96, number-of-steps is 2500, % CPU usage is 93.8, the loop time is 105.823 seconds, the speed is 23.624 timesteps/s, and the performance is 1/23.624 = 0.0423 s/timestep. + +We have provided a collection script that facilitates reporting by reading in a list of LAMMPS output file paths and printing a summary table: + +`./collect-results.py file1.log file2.log ...` ## What Must be Returned In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File response. diff --git a/LAMMPS/large/NLR-results/accel-4gpus.out b/LAMMPS/large/NLR-results/accel-4gpus.out new file mode 100644 index 0000000..553b6e3 --- /dev/null +++ b/LAMMPS/large/NLR-results/accel-4gpus.out @@ -0,0 +1,191 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.012 seconds + read_data CPU = 5.016 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 2 by 4 by 4 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 1.485 seconds + replicate CPU = 2.614 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 2381392 2112012 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 1153 | 1155 | 1157 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 + 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 + 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 + 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937573 + 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.975518 + 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.393944 + 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744196 + 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5230393 + 160 299.98536 -7.7845007e+08 17268137 -7.1860374e+08 -50.677553 + 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.410375 + 200 299.55541 -7.7834136e+08 17220432 -7.1860375e+08 -38.655416 +Loop time of 141.742 on 32 procs for 200 steps with 47616000 atoms + +Performance: 0.122 ns/day, 196.864 hours/ns, 1.411 timesteps/s, 67.187 Matom-step/s +93.8% CPU use with 32 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5073 | 6.2051 | 6.7672 | 10.8 | 4.38 +Bond | 5.8553 | 6.3799 | 8.5971 | 32.2 | 4.50 +Kspace | 116.91 | 119.66 | 120.25 | 8.2 | 84.42 +Neigh | 0.052629 | 0.08199 | 0.11125 | 5.3 | 0.06 +Comm | 4.9394 | 5.3707 | 5.9203 | 9.7 | 3.79 +Output | 0.051965 | 0.082069 | 0.13026 | 5.3 | 0.06 +Modify | 2.6065 | 3.0095 | 3.4578 | 10.8 | 2.12 +Other | | 0.9544 | | | 0.67 + +Nlocal: 1.488e+06 ave 1.48801e+06 max 1.48799e+06 min +Histogram: 1 2 3 5 3 4 5 5 2 2 +Nghost: 467934 ave 467966 max 467915 min +Histogram: 5 4 5 4 4 3 3 3 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 32 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:03:17 diff --git a/LAMMPS/large/NLR-results/std-1nodes.out b/LAMMPS/large/NLR-results/std-1nodes.out new file mode 100644 index 0000000..2ed35ed --- /dev/null +++ b/LAMMPS/large/NLR-results/std-1nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.027 seconds + read_data CPU = 5.694 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 4 by 4 by 6 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.471 seconds + replicate CPU = 1.609 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 835777 707472 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 140 140 140 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 980.9 | 983.5 | 985.4 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 + 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 + 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 + 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856862 + 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841202 + 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 + 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734729 + 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.5126851 + 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683443 + 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412455 + 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662152 +Loop time of 561.041 on 96 procs for 200 steps with 47616000 atoms + +Performance: 0.031 ns/day, 779.224 hours/ns, 0.356 timesteps/s, 16.974 Matom-step/s +97.7% CPU use with 96 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 321.06 | 327.86 | 339.99 | 26.9 | 58.44 +Bond | 2.0214 | 2.6023 | 3.2473 | 17.1 | 0.46 +Kspace | 154.05 | 166.45 | 174.01 | 37.7 | 29.67 +Neigh | 48.521 | 48.689 | 48.788 | 1.0 | 8.68 +Comm | 5.2188 | 7.2601 | 8.7378 | 26.9 | 1.29 +Output | 0.080532 | 0.11372 | 0.15204 | 4.5 | 0.02 +Modify | 4.5014 | 6.1116 | 7.4785 | 25.3 | 1.09 +Other | | 1.952 | | | 0.35 + +Nlocal: 496000 ave 496305 max 495601 min +Histogram: 32 0 0 0 0 0 9 23 0 32 +Nghost: 226852 ave 227106 max 226647 min +Histogram: 32 0 0 32 0 0 0 0 0 32 +Neighs: 1.46933e+08 ave 1.4728e+08 max 1.46556e+08 min +Histogram: 6 6 14 10 12 8 9 13 10 8 + +Total # of neighbors = 1.4105579e+10 +Ave neighs/atom = 296.23611 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:09:37 diff --git a/LAMMPS/large/NLR-results/std-2nodes.out b/LAMMPS/large/NLR-results/std-2nodes.out new file mode 100644 index 0000000..346284b --- /dev/null +++ b/LAMMPS/large/NLR-results/std-2nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.075 seconds + read_data CPU = 5.439 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 6 by 4 by 8 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.404 seconds + replicate CPU = 1.626 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 445227 358020 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 140 140 140 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 508.2 | 510.2 | 512.3 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 + 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 + 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 + 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856861 + 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841203 + 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 + 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734726 + 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.512687 + 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683441 + 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412443 + 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662159 +Loop time of 278.001 on 192 procs for 200 steps with 47616000 atoms + +Performance: 0.062 ns/day, 386.113 hours/ns, 0.719 timesteps/s, 34.256 Matom-step/s +98.2% CPU use with 192 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 159.4 | 164.27 | 172.61 | 22.4 | 59.09 +Bond | 1.0291 | 1.4406 | 1.879 | 15.2 | 0.52 +Kspace | 71.378 | 79.786 | 84.912 | 31.8 | 28.70 +Neigh | 24.651 | 24.783 | 24.856 | 0.8 | 8.91 +Comm | 3.0804 | 3.7721 | 4.4549 | 11.9 | 1.36 +Output | 0.039559 | 0.054984 | 0.072167 | 3.0 | 0.02 +Modify | 2.1534 | 2.8017 | 3.5921 | 18.1 | 1.01 +Other | | 1.091 | | | 0.39 + +Nlocal: 248000 ave 248426 max 247602 min +Histogram: 64 0 0 0 0 64 31 1 0 32 +Nghost: 150785 ave 151028 max 150371 min +Histogram: 32 0 0 32 0 0 0 41 31 56 +Neighs: 7.34666e+07 ave 7.39069e+07 max 7.29916e+07 min +Histogram: 8 16 22 29 17 18 24 23 24 11 + +Total # of neighbors = 1.4105579e+10 +Ave neighs/atom = 296.23611 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:04:50 diff --git a/LAMMPS/medium/NLR-results/accel-4gpus.out b/LAMMPS/medium/NLR-results/accel-4gpus.out new file mode 100644 index 0000000..06fe6e7 --- /dev/null +++ b/LAMMPS/medium/NLR-results/accel-4gpus.out @@ -0,0 +1,191 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark --- + +variable thermo_print equal 150 +variable total_step equal ${thermo_print}*10 +variable total_step equal 150*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.011 seconds + read_data CPU = 4.978 seconds +replicate 2 2 2 +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) + 2 by 4 by 4 MPI processor grid + 5952000 atoms + 5184000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.148 seconds + replicate CPU = 0.704 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 150 +thermo_modify flush yes +run ${total_step} +run 1500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 216 216 216 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 427915 314928 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 187.7 | 187.7 | 187.7 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89378 -97283874 2137399.5 -89825825 40.204143 + 150 299.90529 -97288622 2142010 -89825759 5.9903003 + 300 300.08112 -97291422 2141519.9 -89825929 42.108789 + 450 299.73282 -97287936 2144338.7 -89825805 -38.921823 + 600 299.88386 -97291451 2144975.9 -89826002 -8.9468679 + 750 299.35587 -97286158 2149210.8 -89825842 -13.111398 + 900 299.87299 -97304802 2158516.5 -89826005 -91.020522 + 1050 299.95164 -97299587 2152094.5 -89825817 27.944376 + 1200 300.02871 -97299772 2150847.5 -89825882 26.49754 + 1350 300.21795 -97306249 2153866.7 -89825982 -23.92242 + 1500 300.04972 -97304472 2155160.9 -89825895 -17.043221 +Loop time of 123.49 on 32 procs for 1500 steps with 5952000 atoms + +Performance: 1.049 ns/day, 22.869 hours/ns, 12.147 timesteps/s, 72.297 Matom-step/s +86.4% CPU use with 32 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.37 | 5.0462 | 5.9101 | 15.9 | 4.09 +Bond | 4.216 | 4.414 | 4.7271 | 6.5 | 3.57 +Kspace | 100.9 | 101.43 | 101.88 | 1.9 | 82.14 +Neigh | 0.042052 | 0.063141 | 0.085755 | 4.5 | 0.05 +Comm | 8.5035 | 9.128 | 9.7746 | 10.0 | 7.39 +Output | 0.009484 | 0.012482 | 0.017287 | 1.5 | 0.01 +Modify | 1.9307 | 2.3088 | 2.5307 | 8.6 | 1.87 +Other | | 1.086 | | | 0.88 + +Nlocal: 186000 ave 186340 max 185483 min +Histogram: 6 2 0 0 0 1 7 7 4 5 +Nghost: 127749 ave 127984 max 127515 min +Histogram: 3 1 5 3 3 5 6 2 1 3 +Neighs: 0 ave 0 max 0 min +Histogram: 32 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 116 +Dangerous builds = 0 + + +Total wall time: 0:02:52 diff --git a/LAMMPS/medium/NLR-results/std-1nodes.out b/LAMMPS/medium/NLR-results/std-1nodes.out new file mode 100644 index 0000000..58a4208 --- /dev/null +++ b/LAMMPS/medium/NLR-results/std-1nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark --- + +variable thermo_print equal 150 +variable total_step equal ${thermo_print}*10 +variable total_step equal 150*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.078 seconds + read_data CPU = 5.656 seconds +replicate 2 2 2 +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) + 4 by 4 by 6 MPI processor grid + 5952000 atoms + 5184000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.052 seconds + replicate CPU = 0.590 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 150 +thermo_modify flush yes +run ${total_step} +run 1500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 216 216 216 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 160003 104976 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 70 70 70 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 142.8 | 143.8 | 144.7 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89378 -97283939 2137399.5 -89825891 40.182647 + 150 299.90536 -97288689 2142011.1 -89825824 5.9807066 + 300 300.08141 -97291493 2141521.6 -89825993 42.106206 + 450 299.73382 -97288048 2144362.6 -89825875 -38.956835 + 600 299.85813 -97290965 2144874.4 -89826074 -6.404535 + 750 299.34075 -97286424 2149691 -89825895 -13.133739 + 900 299.78907 -97306205 2161398.1 -89826016 -62.726383 + 1050 300.02471 -97302029 2153179.4 -89825878 33.105079 + 1200 300.15868 -97303149 2151892.4 -89825908 27.579875 + 1350 300.37806 -97311405 2156319.5 -89825844 16.491114 + 1500 299.81286 -97301728 2156585 -89825930 -21.469054 +Loop time of 512.447 on 96 procs for 1500 steps with 5952000 atoms + +Performance: 0.253 ns/day, 94.898 hours/ns, 2.927 timesteps/s, 17.422 Matom-step/s +96.0% CPU use with 96 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 290.01 | 304.69 | 324.35 | 43.8 | 59.46 +Bond | 1.6701 | 2.1519 | 2.8521 | 22.0 | 0.42 +Kspace | 120.11 | 139.37 | 154.59 | 65.2 | 27.20 +Neigh | 47.702 | 47.847 | 47.968 | 0.9 | 9.34 +Comm | 9.2084 | 10.857 | 12.418 | 22.9 | 2.12 +Output | 0.0089425 | 0.012998 | 0.024967 | 2.2 | 0.00 +Modify | 3.0193 | 4.8924 | 6.3046 | 33.2 | 0.95 +Other | | 2.618 | | | 0.51 + +Nlocal: 62000 ave 62107 max 61652 min +Histogram: 1 7 0 0 0 4 12 14 33 25 +Nghost: 64183.6 ave 64408 max 63945 min +Histogram: 6 5 5 21 9 14 9 11 10 6 +Neighs: 1.83669e+07 ave 1.85843e+07 max 1.80497e+07 min +Histogram: 4 0 4 23 19 2 0 8 26 10 + +Total # of neighbors = 1.7632203e+09 +Ave neighs/atom = 296.23997 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 113 +Dangerous builds = 0 + + +Total wall time: 0:08:40 diff --git a/LAMMPS/medium/NLR-results/std-2nodes.out b/LAMMPS/medium/NLR-results/std-2nodes.out new file mode 100644 index 0000000..d9ad90a --- /dev/null +++ b/LAMMPS/medium/NLR-results/std-2nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark --- + +variable thermo_print equal 150 +variable total_step equal ${thermo_print}*10 +variable total_step equal 150*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.084 seconds + read_data CPU = 5.345 seconds +replicate 2 2 2 +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) + 6 by 4 by 8 MPI processor grid + 5952000 atoms + 5184000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.089 seconds + replicate CPU = 0.666 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 150 +thermo_modify flush yes +run ${total_step} +run 1500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 216 216 216 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 89182 54432 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 70 70 70 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 79.22 | 79.73 | 80.56 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89378 -97283939 2137399.5 -89825891 40.182647 + 150 299.90536 -97288689 2142011.1 -89825824 5.9807086 + 300 300.08141 -97291493 2141521.6 -89825993 42.106147 + 450 299.73382 -97288048 2144362.6 -89825875 -38.957174 + 600 299.85809 -97290964 2144874.3 -89826074 -6.40664 + 750 299.34063 -97286423 2149692.2 -89825896 -13.145055 + 900 299.78569 -97306119 2161371.9 -89826016 -62.657245 + 1050 300.02305 -97301928 2153107 -89825878 34.078367 + 1200 300.15711 -97303365 2152133.1 -89825911 26.932532 + 1350 300.33867 -97311267 2156886 -89825838 17.474447 + 1500 300.0465 -97305643 2156372.8 -89825911 -25.25889 +Loop time of 266 on 192 procs for 1500 steps with 5952000 atoms + +Performance: 0.487 ns/day, 49.259 hours/ns, 5.639 timesteps/s, 33.564 Matom-step/s +97.4% CPU use with 192 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 145.69 | 152.45 | 162.62 | 27.4 | 57.31 +Bond | 0.57035 | 0.72616 | 1.0759 | 12.1 | 0.27 +Kspace | 70.685 | 81.071 | 87.791 | 36.9 | 30.48 +Neigh | 23.681 | 23.805 | 23.909 | 0.7 | 8.95 +Comm | 4.9201 | 5.6342 | 6.1985 | 12.0 | 2.12 +Output | 0.0031291 | 0.0065507 | 0.014195 | 1.6 | 0.00 +Modify | 0.92433 | 1.2439 | 1.7167 | 14.2 | 0.47 +Other | | 1.059 | | | 0.40 + +Nlocal: 31000 ave 31159 max 30771 min +Histogram: 4 4 8 15 28 39 38 28 13 15 +Nghost: 43890.1 ave 44158 max 43543 min +Histogram: 1 6 2 8 42 70 27 16 16 4 +Neighs: 9.18335e+06 ave 9.32014e+06 max 9.01455e+06 min +Histogram: 4 2 7 38 34 28 21 34 17 7 + +Total # of neighbors = 1.7632035e+09 +Ave neighs/atom = 296.23715 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 112 +Dangerous builds = 0 + + +Total wall time: 0:04:33 diff --git a/LAMMPS/small/NLR-results/accel-4gpus.out b/LAMMPS/small/NLR-results/accel-4gpus.out new file mode 100644 index 0000000..125d1c1 --- /dev/null +++ b/LAMMPS/small/NLR-results/accel-4gpus.out @@ -0,0 +1,176 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Small NLR LAMMPS benchmark --- + +variable thermo_print equal 250 +variable total_step equal ${thermo_print}*10 +variable total_step equal 250*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 2 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.011 seconds + read_data CPU = 5.004 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 250 +thermo_modify flush yes +run ${total_step} +run 2500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 70516 40824 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 36.28 | 36.37 | 36.46 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89414 -12160484 267174.94 -11228228 40.203804 + 250 299.99496 -12162622 269089.96 -11228227 -3.6143806 + 500 300.11386 -12162943 269129.62 -11228245 9.6216191 + 750 299.40227 -12160853 268634.89 -11228228 -11.517192 + 1000 300.13611 -12162872 269009.91 -11228244 -11.774211 + 1250 300.60727 -12164422 269526.16 -11228233 -11.834435 + 1500 300.16935 -12163504 269576.25 -11228237 -29.124345 + 1750 300.13893 -12163243 269378.89 -11228240 5.767877 + 2000 300.00881 -12163000 269430.76 -11228234 -6.4619929 + 2250 300.15998 -12162937 269014.89 -11228252 31.078238 + 2500 299.88828 -12162814 269489.31 -11228257 -47.285668 +Loop time of 41.6086 on 32 procs for 2500 steps with 744000 atoms + +Performance: 5.191 ns/day, 4.623 hours/ns, 60.084 timesteps/s, 44.702 Matom-step/s +90.1% CPU use with 32 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0045 | 1.9007 | 3.0128 | 40.0 | 4.57 +Bond | 0.44897 | 0.48336 | 0.53658 | 3.2 | 1.16 +Kspace | 32.96 | 33.165 | 33.353 | 1.8 | 79.71 +Neigh | 0.0056988 | 0.0064164 | 0.0075861 | 0.6 | 0.02 +Comm | 4.1333 | 4.7821 | 5.5582 | 17.8 | 11.49 +Output | 0.0040982 | 0.0082075 | 0.011621 | 2.3 | 0.02 +Modify | 0.15134 | 0.16206 | 0.18071 | 1.9 | 0.39 +Other | | 1.101 | | | 2.65 + +Nlocal: 23250 ave 23356 max 23086 min +Histogram: 1 1 5 1 1 6 4 3 5 5 +Nghost: 37711.3 ave 37864 max 37536 min +Histogram: 2 2 1 4 5 4 5 6 2 1 +Neighs: 0 ave 0 max 0 min +Histogram: 32 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 185 +Dangerous builds = 0 + + +Total wall time: 0:01:28 diff --git a/LAMMPS/small/NLR-results/std-1nodes.out b/LAMMPS/small/NLR-results/std-1nodes.out new file mode 100644 index 0000000..dff4793 --- /dev/null +++ b/LAMMPS/small/NLR-results/std-1nodes.out @@ -0,0 +1,118 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Small NLR LAMMPS benchmark --- + +variable thermo_print equal 250 +variable total_step equal ${thermo_print}*10 +variable total_step equal 250*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 6 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.039 seconds + read_data CPU = 5.713 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 250 +thermo_modify flush yes +run ${total_step} +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 28900 13608 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 35 35 35 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 27.63 | 28.01 | 28.46 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89414 -12160492 267174.94 -11228236 40.182647 + 250 299.99505 -12162630 269090.01 -11228235 -3.6271309 + 500 300.11779 -12162961 269131.99 -11228252 9.9765874 + 750 299.34032 -12160801 268711.52 -11228237 -13.121232 + 1000 300.07591 -12162489 268757.76 -11228247 25.918377 + 1250 300.1231 -12162773 268950.08 -11228234 -5.098593 + 1500 299.90155 -12162851 269520.18 -11228234 -45.949969 + 1750 300.18076 -12163133 269168.97 -11228247 6.4272676 + 2000 299.79497 -12163040 269918.68 -11228260 -35.356388 + 2250 300.17763 -12163894 269913.61 -11228271 -2.3446586 + 2500 299.93453 -12163742 270323.38 -11228247 -83.909135 +Loop time of 105.823 on 96 procs for 2500 steps with 744000 atoms + +Performance: 2.041 ns/day, 11.758 hours/ns, 23.624 timesteps/s, 17.576 Matom-step/s +93.8% CPU use with 96 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 56.592 | 58.735 | 62.856 | 16.9 | 55.50 +Bond | 0.14408 | 0.16966 | 0.23332 | 4.6 | 0.16 +Kspace | 28.143 | 32.244 | 34.44 | 22.8 | 30.47 +Neigh | 9.2855 | 9.3603 | 9.4219 | 1.0 | 8.85 +Comm | 4.0439 | 4.3397 | 4.6902 | 6.0 | 4.10 +Output | 0.0019488 | 0.0042128 | 0.011934 | 1.6 | 0.00 +Modify | 0.24691 | 0.33977 | 0.50136 | 11.0 | 0.32 +Other | | 0.6315 | | | 0.60 + +Nlocal: 7750 ave 7844 max 7637 min +Histogram: 2 3 8 11 16 19 8 16 10 3 +Nghost: 20172.9 ave 20351 max 20006 min +Histogram: 5 8 8 11 16 17 15 8 7 1 +Neighs: 2.29591e+06 ave 2.38467e+06 max 2.22587e+06 min +Histogram: 4 8 17 15 14 17 9 6 1 5 + +Total # of neighbors = 2.2040709e+08 +Ave neighs/atom = 296.24609 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 184 +Dangerous builds = 0 + + +Total wall time: 0:01:52 diff --git a/LAMMPS/small/NLR-results/std-2nodes.out b/LAMMPS/small/NLR-results/std-2nodes.out new file mode 100644 index 0000000..fc2f0ba --- /dev/null +++ b/LAMMPS/small/NLR-results/std-2nodes.out @@ -0,0 +1,118 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Small NLR LAMMPS benchmark --- + +variable thermo_print equal 250 +variable total_step equal ${thermo_print}*10 +variable total_step equal 250*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 4 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.076 seconds + read_data CPU = 5.400 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 250 +thermo_modify flush yes +run ${total_step} +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 17000 6804 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 35 35 35 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 21.95 | 22.03 | 22.4 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89414 -12160492 267174.94 -11228236 40.182647 + 250 299.99505 -12162630 269090.01 -11228235 -3.6271003 + 500 300.11778 -12162961 269132 -11228252 9.9771936 + 750 299.3406 -12160802 268711.37 -11228237 -13.122392 + 1000 300.08017 -12162523 268781.27 -11228248 25.590014 + 1250 300.30651 -12163180 268951.62 -11228232 -2.0790486 + 1500 300.00589 -12162609 269032.85 -11228247 -30.598719 + 1750 300.28755 -12163491 269303.55 -11228234 -7.2956895 + 2000 300.37346 -12163214 268801.22 -11228269 -8.3417147 + 2250 300.14603 -12164495 270605.55 -11228249 -9.483435 + 2500 300.09867 -12164073 270257.05 -11228282 -36.805839 +Loop time of 59.0864 on 192 procs for 2500 steps with 744000 atoms + +Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 timesteps/s, 31.479 Matom-step/s +95.3% CPU use with 192 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.657 | 29.113 | 30.644 | 10.6 | 49.27 +Bond | 0.065963 | 0.07764 | 0.11654 | 3.7 | 0.13 +Kspace | 20.012 | 21.479 | 23.055 | 12.4 | 36.35 +Neigh | 4.701 | 4.747 | 4.8093 | 1.0 | 8.03 +Comm | 2.8756 | 3.1257 | 3.3637 | 5.5 | 5.29 +Output | 0.0019889 | 0.0040478 | 0.0079301 | 1.3 | 0.01 +Modify | 0.11716 | 0.14856 | 0.21519 | 6.0 | 0.25 +Other | | 0.3915 | | | 0.66 + +Nlocal: 3875 ave 3973 max 3780 min +Histogram: 2 5 23 27 47 37 28 14 6 3 +Nghost: 14491.9 ave 14626 max 14323 min +Histogram: 3 5 9 21 37 38 25 29 19 6 +Neighs: 1.14792e+06 ave 1.22276e+06 max 1.0985e+06 min +Histogram: 5 16 41 44 35 25 20 3 2 1 + +Total # of neighbors = 2.2040143e+08 +Ave neighs/atom = 296.23848 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 184 +Dangerous builds = 0 + + +Total wall time: 0:01:05 From 1cbced3e3d2956014798632985c2c39f3037345d Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 10:06:33 -0700 Subject: [PATCH 06/20] Fix typo --- LAMMPS/README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/LAMMPS/README.md b/LAMMPS/README.md index fc63eda..0054788 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -44,7 +44,9 @@ Reporting Results For the Spreadsheet response, the target performance numbers are "s/timestep" (the inverse of "timesteps/s") as reported in the LAMMPS standard output stream. In addition to these values, the MPItasks, total number of steps that have been run, Loop time (s), and % CPU Usage must be included as well. Example logfile output looks like: `Loop time of 105.823 on 96 procs for 2500 steps with 744000 atoms` + `Performance: 2.041 ns/day, 11.758 hours/ns, 23.624 timesteps/s, 17.576 Matom-step/s` + `93.8% CPU use with 96 MPI tasks x 1 OpenMP threads` In this case, the MPI tasks is 96, number-of-steps is 2500, % CPU usage is 93.8, the loop time is 105.823 seconds, the speed is 23.624 timesteps/s, and the performance is 1/23.624 = 0.0423 s/timestep. From 9ce6275ff313fd1efa14839b7e448361348251a5 Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 10:10:08 -0700 Subject: [PATCH 07/20] Fix typo --- LAMMPS/README.md | 2 +- LAMMPS/collect-perf-results.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/LAMMPS/README.md b/LAMMPS/README.md index 0054788..3ab3f5b 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -53,7 +53,7 @@ In this case, the MPI tasks is 96, number-of-steps is 2500, % CPU usage is 93.8, We have provided a collection script that facilitates reporting by reading in a list of LAMMPS output file paths and printing a summary table: -`./collect-results.py file1.log file2.log ...` +`./collect-results.py file1.out file2.out ...` ## What Must be Returned In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File response. diff --git a/LAMMPS/collect-perf-results.py b/LAMMPS/collect-perf-results.py index d3842d0..57c4733 100755 --- a/LAMMPS/collect-perf-results.py +++ b/LAMMPS/collect-perf-results.py @@ -133,7 +133,7 @@ def main(paths: list[str]) -> int: if __name__ == "__main__": if len(sys.argv) < 2: - print("Usage: ./collect-results.py file1.log file2.log ...") + print("Usage: ./collect-results.py file1.out file2.out ...") raise SystemExit(1) main(sys.argv[1:]) From d8a2e2348e69a69b96110fcd2c80fbf32f87adc1 Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 10:11:14 -0700 Subject: [PATCH 08/20] Fix typo --- LAMMPS/README.md | 2 +- LAMMPS/collect-perf-results.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/LAMMPS/README.md b/LAMMPS/README.md index 3ab3f5b..a394f67 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -53,7 +53,7 @@ In this case, the MPI tasks is 96, number-of-steps is 2500, % CPU usage is 93.8, We have provided a collection script that facilitates reporting by reading in a list of LAMMPS output file paths and printing a summary table: -`./collect-results.py file1.out file2.out ...` +`./collect-perf-results.py file1.out file2.out ...` ## What Must be Returned In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File response. diff --git a/LAMMPS/collect-perf-results.py b/LAMMPS/collect-perf-results.py index 57c4733..a758098 100755 --- a/LAMMPS/collect-perf-results.py +++ b/LAMMPS/collect-perf-results.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 """ Usage: - ./collect-results.py path/to/log1 path/to/log2 ... + ./collect-perf-results.py path/to/log1 path/to/log2 ... """ from __future__ import annotations @@ -133,7 +133,7 @@ def main(paths: list[str]) -> int: if __name__ == "__main__": if len(sys.argv) < 2: - print("Usage: ./collect-results.py file1.out file2.out ...") + print("Usage: ./collect-perf-results.py file1.out file2.out ...") raise SystemExit(1) main(sys.argv[1:]) From b9da095588fd43cdb36e4d0e2a6074ef52459573 Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 18 Feb 2026 11:43:31 -0700 Subject: [PATCH 09/20] Add more NLR results --- LAMMPS/large/NLR-results/std-4nodes.out | 133 +++++++++++++++++++++++ LAMMPS/medium/NLR-results/std-4nodes.out | 133 +++++++++++++++++++++++ LAMMPS/small/NLR-results/std-4nodes.out | 118 ++++++++++++++++++++ LAMMPS/xlarge/NLR-results/std-4nodes.out | 133 +++++++++++++++++++++++ 4 files changed, 517 insertions(+) create mode 100644 LAMMPS/large/NLR-results/std-4nodes.out create mode 100644 LAMMPS/medium/NLR-results/std-4nodes.out create mode 100644 LAMMPS/small/NLR-results/std-4nodes.out create mode 100644 LAMMPS/xlarge/NLR-results/std-4nodes.out diff --git a/LAMMPS/large/NLR-results/std-4nodes.out b/LAMMPS/large/NLR-results/std-4nodes.out new file mode 100644 index 0000000..fd31f69 --- /dev/null +++ b/LAMMPS/large/NLR-results/std-4nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.093 seconds + read_data CPU = 5.281 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 6 by 8 by 8 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.248 seconds + replicate CPU = 1.536 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 237177 179010 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 140 140 140 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 263.5 | 264.9 | 266.3 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 + 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 + 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 + 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856861 + 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841202 + 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 + 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734726 + 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.5126871 + 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683443 + 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412438 + 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662151 +Loop time of 135.569 on 384 procs for 200 steps with 47616000 atoms + +Performance: 0.127 ns/day, 188.290 hours/ns, 1.475 timesteps/s, 70.246 Matom-step/s +98.3% CPU use with 384 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 80.11 | 82.723 | 88.326 | 15.3 | 61.02 +Bond | 0.45115 | 0.70101 | 0.93395 | 11.6 | 0.52 +Kspace | 29.986 | 35.659 | 38.39 | 23.6 | 26.30 +Neigh | 12.296 | 12.356 | 12.391 | 0.5 | 9.11 +Comm | 1.6616 | 2.2082 | 2.5709 | 10.0 | 1.63 +Output | 0.020683 | 0.029146 | 0.043 | 2.5 | 0.02 +Modify | 0.79546 | 1.3192 | 1.8352 | 15.6 | 0.97 +Other | | 0.5735 | | | 0.42 + +Nlocal: 124000 ave 124236 max 123618 min +Histogram: 32 0 32 32 0 62 95 3 32 96 +Nghost: 95950.2 ave 96176 max 95720 min +Histogram: 64 0 9 84 35 17 78 32 33 32 +Neighs: 3.67333e+07 ave 3.69941e+07 max 3.63951e+07 min +Histogram: 6 15 28 48 48 67 52 56 44 20 + +Total # of neighbors = 1.4105579e+10 +Ave neighs/atom = 296.23611 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:02:25 diff --git a/LAMMPS/medium/NLR-results/std-4nodes.out b/LAMMPS/medium/NLR-results/std-4nodes.out new file mode 100644 index 0000000..4f8f0d7 --- /dev/null +++ b/LAMMPS/medium/NLR-results/std-4nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark --- + +variable thermo_print equal 150 +variable total_step equal ${thermo_print}*10 +variable total_step equal 150*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.228 seconds + read_data CPU = 5.486 seconds +replicate 2 2 2 +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) + 6 by 8 by 8 MPI processor grid + 5952000 atoms + 5184000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.218 seconds + replicate CPU = 0.857 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 150 +thermo_modify flush yes +run ${total_step} +run 1500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 216 216 216 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 49708 27216 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 70 70 70 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.88 | 43.41 | 43.75 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89378 -97283939 2137399.5 -89825891 40.182647 + 150 299.90536 -97288689 2142011.1 -89825824 5.980707 + 300 300.08141 -97291493 2141521.6 -89825993 42.106142 + 450 299.73382 -97288048 2144362.6 -89825875 -38.957038 + 600 299.85812 -97290965 2144874.2 -89826074 -6.4051872 + 750 299.34065 -97286423 2149691.9 -89825895 -13.132211 + 900 299.78555 -97306125 2161378.8 -89826018 -62.734444 + 1050 300.02586 -97302065 2153194.2 -89825878 33.083013 + 1200 300.17591 -97303388 2151815.9 -89825918 27.555681 + 1350 300.39749 -97312949 2157515.9 -89825847 15.242824 + 1500 299.98474 -97304033 2155835.6 -89825934 -24.059973 +Loop time of 137.532 on 384 procs for 1500 steps with 5952000 atoms + +Performance: 0.942 ns/day, 25.469 hours/ns, 10.907 timesteps/s, 64.916 Matom-step/s +97.8% CPU use with 384 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.65 | 78.978 | 83.331 | 19.4 | 57.43 +Bond | 0.19755 | 0.23308 | 0.32844 | 5.1 | 0.17 +Kspace | 36.752 | 41.267 | 45.366 | 25.7 | 30.01 +Neigh | 12.632 | 12.68 | 12.72 | 0.4 | 9.22 +Comm | 3.0708 | 3.4613 | 3.9628 | 8.4 | 2.52 +Output | 0.0016038 | 0.0044413 | 0.0081124 | 1.5 | 0.00 +Modify | 0.21436 | 0.3806 | 0.56951 | 9.8 | 0.28 +Other | | 0.5271 | | | 0.38 + +Nlocal: 15500 ave 15651 max 15345 min +Histogram: 10 12 29 52 88 76 52 38 23 4 +Nghost: 28960 ave 29142 max 28734 min +Histogram: 9 4 22 64 55 59 65 62 35 9 +Neighs: 4.59172e+06 ave 4.67934e+06 max 4.48664e+06 min +Histogram: 5 13 25 43 71 83 57 35 36 16 + +Total # of neighbors = 1.7632221e+09 +Ave neighs/atom = 296.24027 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 113 +Dangerous builds = 0 + + +Total wall time: 0:02:25 diff --git a/LAMMPS/small/NLR-results/std-4nodes.out b/LAMMPS/small/NLR-results/std-4nodes.out new file mode 100644 index 0000000..69ae4e9 --- /dev/null +++ b/LAMMPS/small/NLR-results/std-4nodes.out @@ -0,0 +1,118 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Small NLR LAMMPS benchmark --- + +variable thermo_print equal 250 +variable total_step equal ${thermo_print}*10 +variable total_step equal 250*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.204 seconds + read_data CPU = 5.636 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 250 +thermo_modify flush yes +run ${total_step} +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 10000 3780 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 35 35 35 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.91 | 13.28 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89414 -12160492 267174.94 -11228236 40.182647 + 250 299.99505 -12162630 269090.01 -11228235 -3.6271364 + 500 300.11778 -12162961 269132 -11228252 9.977317 + 750 299.34063 -12160802 268711.65 -11228237 -13.137675 + 1000 300.09106 -12162536 268769.9 -11228249 25.910926 + 1250 300.2489 -12163016 268917.44 -11228230 -3.4371061 + 1500 300.04909 -12163192 269525.31 -11228242 -57.136538 + 1750 300.36178 -12163605 269228.41 -11228259 -0.72852787 + 2000 300.33665 -12163686 269345.45 -11228278 -26.430531 + 2250 299.74083 -12162449 269446.71 -11228261 -71.099809 + 2500 300.01138 -12164413 270810.79 -11228261 -80.586248 +Loop time of 81.7902 on 384 procs for 2500 steps with 744000 atoms + +Performance: 2.641 ns/day, 9.088 hours/ns, 30.566 timesteps/s, 22.741 Matom-step/s +98.2% CPU use with 384 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.316 | 14.26 | 15.397 | 10.5 | 17.44 +Bond | 0.030273 | 0.035191 | 0.046827 | 1.9 | 0.04 +Kspace | 60.975 | 62.152 | 63.174 | 5.0 | 75.99 +Neigh | 2.3624 | 2.3964 | 2.4308 | 0.8 | 2.93 +Comm | 2.3423 | 2.5582 | 2.8456 | 5.3 | 3.13 +Output | 0.0021715 | 0.004078 | 0.017452 | 1.5 | 0.00 +Modify | 0.049504 | 0.067784 | 0.091412 | 3.6 | 0.08 +Other | | 0.3163 | | | 0.39 + +Nlocal: 1937.5 ave 2005 max 1875 min +Histogram: 7 22 36 63 83 74 47 29 15 8 +Nghost: 10142.7 ave 10341 max 10005 min +Histogram: 7 32 66 87 79 60 36 12 3 2 +Neighs: 573975 ave 614407 max 540208 min +Histogram: 7 19 64 60 81 79 37 21 9 7 + +Total # of neighbors = 2.2040634e+08 +Ave neighs/atom = 296.24508 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 184 +Dangerous builds = 0 + + +Total wall time: 0:01:28 diff --git a/LAMMPS/xlarge/NLR-results/std-4nodes.out b/LAMMPS/xlarge/NLR-results/std-4nodes.out new file mode 100644 index 0000000..3672233 --- /dev/null +++ b/LAMMPS/xlarge/NLR-results/std-4nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Xlarge NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Xlarge NLR LAMMPS benchmark --- + +variable thermo_print equal 10 +variable total_step equal ${thermo_print}*10 +variable total_step equal 10*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 6 by 8 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.149 seconds + read_data CPU = 5.385 seconds +replicate 8 8 8 +Replication is creating a 8x8x8 = 512 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (1668.8623 1668.8623 1668.8623) + 6 by 8 by 8 MPI processor grid + 380928000 atoms + 331776000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 1.589 seconds + replicate CPU = 6.375 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 10 +thermo_modify flush yes +run ${total_step} +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 810 810 810 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 1602860 1404540 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 279 279 279 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 1903 | 1907 | 1910 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89373 -6.226157e+09 1.3679357e+08 -5.7488419e+09 41.697847 + 10 299.60592 -6.2268986e+09 1.3787604e+08 -5.7488278e+09 -35.421233 + 20 299.73603 -6.2263848e+09 1.3720982e+08 -5.7488325e+09 -20.12323 + 30 300.22023 -6.2266836e+09 1.3694909e+08 -5.7488422e+09 -35.176379 + 40 299.85878 -6.2272682e+09 1.3795913e+08 -5.7488272e+09 -78.834538 + 50 299.69013 -6.2262793e+09 1.3715548e+08 -5.7488335e+09 -10.93436 + 60 299.89803 -6.2263661e+09 1.3699764e+08 -5.7488421e+09 2.3856863 + 70 299.88454 -6.2273746e+09 1.3802643e+08 -5.748837e+09 -55.082778 + 80 299.85695 -6.2264662e+09 1.3714938e+08 -5.748837e+09 -8.9841189 + 90 300.09041 -6.2267141e+09 1.3713229e+08 -5.7488369e+09 -3.5354204 + 100 299.87722 -6.2274699e+09 1.3813409e+08 -5.748833e+09 -49.401291 +Loop time of 578.232 on 384 procs for 100 steps with 380928000 atoms + +Performance: 0.015 ns/day, 1606.200 hours/ns, 0.173 timesteps/s, 65.878 Matom-step/s +98.6% CPU use with 384 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 317.05 | 327.07 | 339.97 | 27.6 | 56.56 +Bond | 1.7694 | 2.5166 | 3.1907 | 18.1 | 0.44 +Kspace | 176.63 | 188.68 | 199.58 | 35.1 | 32.63 +Neigh | 44.477 | 44.694 | 44.793 | 1.1 | 7.73 +Comm | 5.1824 | 7.6844 | 9.8597 | 31.7 | 1.33 +Output | 0.19491 | 0.30653 | 0.43324 | 8.0 | 0.05 +Modify | 3.6715 | 5.4268 | 6.9983 | 25.6 | 0.94 +Other | | 1.857 | | | 0.32 + +Nlocal: 992000 ave 992195 max 991623 min +Histogram: 128 0 0 0 0 0 0 0 0 256 +Nghost: 347487 ave 347739 max 347281 min +Histogram: 128 0 0 128 0 0 0 0 0 128 +Neighs: 2.93864e+08 ave 2.94649e+08 max 2.93064e+08 min +Histogram: 16 40 40 48 48 48 40 56 24 24 + +Total # of neighbors = 1.1284393e+11 +Ave neighs/atom = 296.23428 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Total wall time: 0:10:08 From 5f36e02976734ca0e3827109b38f3b2de0f43653 Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Fri, 27 Feb 2026 17:44:00 -0700 Subject: [PATCH 10/20] Updated validation run, the README, and added more results files --- LAMMPS/README.md | 54 +++-- LAMMPS/collect-perf-results.py | 6 +- LAMMPS/large/NLR-results/accel-16gpus.out | 191 ++++++++++++++++++ LAMMPS/large/NLR-results/accel-8gpus.out | 191 ++++++++++++++++++ .../medium-validation/NLR_results/lammps.out | 187 ++++++----------- LAMMPS/medium-validation/lammps.in | 7 +- LAMMPS/medium-validation/validate.py | 66 +++--- LAMMPS/medium/NLR-results/accel-8gpus.out | 191 ++++++++++++++++++ .../sample-slurm-scripts/gpu-validation.slurm | 10 +- LAMMPS/sample-slurm-scripts/gpu.slurm | 4 +- .../sample-slurm-scripts/std-validation.slurm | 2 +- LAMMPS/sample-slurm-scripts/std.slurm | 2 +- LAMMPS/small/NLR-results/accel-8gpus.out | 176 ++++++++++++++++ LAMMPS/summarize_nlr_results.sh | 10 + LAMMPS/xlarge/NLR-results/std-8nodes.out | 133 ++++++++++++ 15 files changed, 1038 insertions(+), 192 deletions(-) create mode 100644 LAMMPS/large/NLR-results/accel-16gpus.out create mode 100644 LAMMPS/large/NLR-results/accel-8gpus.out create mode 100644 LAMMPS/medium/NLR-results/accel-8gpus.out create mode 100644 LAMMPS/small/NLR-results/accel-8gpus.out create mode 100755 LAMMPS/summarize_nlr_results.sh create mode 100644 LAMMPS/xlarge/NLR-results/std-8nodes.out diff --git a/LAMMPS/README.md b/LAMMPS/README.md index a394f67..703c7a6 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -7,11 +7,11 @@ This benchmark was generated using LAMMPS version 22-Jul-2025. The source code f This benchmark performs short simulations of a 35% LiCl solution pre-equlibrated to 300 K and 1 atm with about 0.75 million atoms in a cubic cell, ~20 nm on a side. We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs, for example using `bunzip2 data.begin.bz2`. It contains coordinates and velocities of the atoms. -There are 4 benchmark sizes: small, medium, large, and xlarge. The medium, large, and xlarge sizes are generated programatically via the LAMMPS `replicate` input flag in each respective input file. The medium size replicates data.begin into a 2x2x2 supercell, the large a 4x4x4, and the xlarge a 8x8x8. Each benchmark size is locatd in a separate directory with its own `lammps.in` file read by the `lmp` executable. +There are 4 benchmark sizes: small, medium, large, and xlarge. The medium, large, and xlarge sizes are generated programatically via the LAMMPS `replicate` input flag in each respective input file, while the small benchmark uses the structure 'as-is' in the `data.begin` file. The medium size replicates data.begin into a 2x2x2 supercell, the large a 4x4x4, and the xlarge a 8x8x8. Each benchmark size is locatd in a separate directory with its own `lammps.in` file read by the `lmp` executable. -For time performance benchmarks, only the medium and large benchmarks are required in the response. The other sizes are only provided for debugging/testing and optional responses. Each size benchmark runs for a specified number of timesteps, printing thermodynamic logging information 10 times along the trajectory. The only value in the input file that can be modified is the thermo_print tag, which may only be increased if a longer trajectory would better showcase the Offeror's system/performance. The total timesteps were selected such that all benchmarks ran in under ~10 minutes on NLR's Kestrel machine using the fewest resources that can hold the system in memory. +For time performance benchmarks, only the medium and xlarge benchmarks are required in the response. The other sizes are only provided for debugging/testing and optional responses. Each size benchmark runs for a specified number of timesteps, printing thermodynamic logging information 10 times along the trajectory. The only value in the input file that can be modified is the thermo_print tag, which may only be increased if a longer trajectory would better showcase the Offeror's system/performance. The total timesteps were selected such that all benchmarks ran in under ~10 minutes on NLR's Kestrel machine using the fewest resources that can hold the system in memory. -For the correctness validation part of the response, we only require 1 medium benchmark run on both Standard and Accelerated nodes. See the section below for further details and requirements. A directory with reference results and a validation script are provided in the `medium-validation` directory. +For the correctness validation part of the response, we only require 2 short medium benchmark runs, 1 for a Standard node and 1 for an Accelerated node. See the section below for further details and requirements. A directory with reference results and a validation script are provided in the `medium-validation` directory. Sample Slurm scripts have also been provided for reference in `sample-slurm-scripts`. @@ -19,25 +19,23 @@ How to Build ------------ Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used for all tests in the reporting spreadsheet. -LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using another package. +LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using another package. All benchmarks should be run using FP64. How to Run ---------- The "As-is" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, `OMP_NUM_THREADS=1`. -The medium and large benchmarks should be run on N, 2N, 4N, etc... nodes, where N is the smallest number of nodes/devices that can hold the benchmark in memory. The maximum number of nodes in the series should be the maximum number of nodes available to the Offeror for testing. The Offeror may optionally specify `Out of Memory` in the reporting spreadsheet for small node counts if the benchmarks fail due to memory constraints, if that facilitates high-throughput testing. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of physical CPU cores hosting independent threads of execution. +The medium and large benchmarks should be run on N, 2N, 4N, etc... nodes, where N is the smallest number of nodes/devices that can hold the benchmark in memory. The maximum number of nodes in the series should be the maximum number of nodes available to the Offeror for testing. The Offeror may optionally specify `Out of Memory` in the reporting spreadsheet for small node counts if the benchmarks fail due to memory constraints. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of physical CPU cores hosting independent threads of execution. How to Validate --------------- -Numerical results vary somewhat with respect to the number of MPI ranks employed. In recognition of this, we are requesting validation only on two specific runs specifically targeted at validation. The performance results from these validation runs are not to be entered into the reporting sheet. The two runs should both use the `medium-validation/lammps.in`, with 64 MPI ranks, and `OMP_NUM_THREADS=1`, and be run on both Standard and Accelerated nodes. Sample Slurm scripts are provided in `medium-validation` directory. +Molecular dynamics simulations involve solving coupled partial differential equations and are thus Lyapunov unstable. As such, exact numerical reproducibility is challenging and not practical. Differences among systems can be redcued however by running using the same number of processors. In recognition of this, we are requesting validation only on two specific runs specifically targeted at validation. The performance results from these validation runs are not to be entered into the reporting sheet. The two runs should both use the `medium-validation/lammps.in`, with 64 MPI ranks, and `OMP_NUM_THREADS=1`. One should be run on a Standard node and one should be run on an Accelerated node. Sample Slurm scripts are provided in `medium-validation` directory. -A script named `validate.py` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The general usage is: +A script named `validate.py` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The general usage when running the script from the `medium-validation` directory is: -`./validate.py PATH/lammps_output.log NLR-results/medium_validation.log` +`./validate.py your_lammps_output_file_name.out NLR-results/lammps.out` -(Example: `./validate.py medium_validation/medium_validation.log NLR-results/medium_validation.log`) - -This script will print the average temperature and energy for the reference NLR results and Offeror's validation run. These values should be approximately 300 and -8.9e+07, respectively. The next line gives the relative root mean squared error (RMSE) between the NLR reference output provided by NLR (in `medium-validation/NLR-results/medium_validation.log`) and the output from the test run. Reasonable relative deviations are less than 10-3 for temperature and 10-5 for energy. The validation script prints either "Run validated successfully" or "Run was NOT validated", depending on whether deviations are less than or greater than these thresholds, respectively. +This script will print the temperature and energy for the reference NLR results and Offeror's validation run after 100 timesteps. These values should be approximately 300 and -8.9e+07, respectively. The next line gives the relative error between the NLR reference output provided by NLR in `medium-validation/NLR-results/lammps.out`) and the output from the test run. Reasonable relative deviations are less than 10-4 for temperature and 10-5 for energy. The validation script prints either "Run validated successfully" or "Run was NOT validated", depending on whether deviations are less than or greater than these thresholds, respectively. Reporting Results ----------------- @@ -51,10 +49,40 @@ For the Spreadsheet response, the target performance numbers are "s/timestep" (t In this case, the MPI tasks is 96, number-of-steps is 2500, % CPU usage is 93.8, the loop time is 105.823 seconds, the speed is 23.624 timesteps/s, and the performance is 1/23.624 = 0.0423 s/timestep. -We have provided a collection script that facilitates reporting by reading in a list of LAMMPS output file paths and printing a summary table: +For convenience, we have provided a collection script that facilitates reporting by reading in a list of LAMMPS output file paths and printing a summary table: `./collect-perf-results.py file1.out file2.out ...` +All NLR results can be collected via the helper script `summarize_nlr_results.sh`. + +A summary of NLR's standard node results is shown below. These results were generated using dual socket Intel Xeon Sapphire Rapids CPU nodes with 96 MPI tasks per node and `OMP_NUM_THREADS=1`. + +| Benchmark | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | +|:---------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| +| Small | 96 | 2500 | 105.823 | 93.8 | 23.624 | 0.0423 | +| Small | 192 | 2500 | 59.086 | 95.3 | 42.311 | 0.0236 | +| Small | 384 | 2500 | 81.790 | 98.2 | 30.566 | 0.0327 | +| Medium | 96 | 1500 | 512.447 | 96.0 | 2.927 | 0.3416 | +| Medium | 192 | 1500 | 266.000 | 97.4 | 5.639 | 0.1773 | +| Medium | 384 | 1500 | 137.532 | 97.8 | 10.907 | 0.0917 | +| Large | 96 | 200 | 561.041 | 97.7 | 0.356 | 2.8090 | +| Large | 192 | 200 | 278.001 | 98.2 | 0.719 | 1.3908 | +| Large | 384 | 200 | 135.569 | 98.3 | 1.475 | 0.6780 | +| Xlarge | 384 | 100 | 578.232 | 98.6 | 0.173 | 5.7803 | +| Xlarge | 768 | 100 | 307.673 | 98.8 | 0.325 | 3.0769 | + +A summary of NLR's accelerated node results is shown below. These results were generated using dual socket nodes with AMD Genoa CPU and four NVIDIA H100 SXM GPUs with 80 GB memory using 32 MPI tasks per node and all GPUs on each node and `OMP_NUM_THREADS=1`. Therefore, the number of GPUs used for each calculation can be found by dividing the MPItasks column by 32 and multiplying by 4. + +| Benchmark | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | +|:---------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| +| Small | 32 | 2500 | 41.609 | 90.1 | 60.084 | 0.0166 | +| Small | 64 | 2500 | 27.442 | 92.5 | 91.101 | 0.0110 | +| Medium | 32 | 1500 | 123.490 | 86.4 | 12.147 | 0.0823 | +| Medium | 64 | 1500 | 68.617 | 89.5 | 21.861 | 0.0457 | +| Large | 32 | 200 | 141.742 | 93.8 | 1.411 | 0.7087 | +| Large | 64 | 200 | 67.952 | 93.9 | 2.943 | 0.3398 | +| Large | 128 | 200 | 37.309 | 94.9 | 5.361 | 0.1865 | + ## What Must be Returned -In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File response. +In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File Response. diff --git a/LAMMPS/collect-perf-results.py b/LAMMPS/collect-perf-results.py index a758098..ebc0118 100755 --- a/LAMMPS/collect-perf-results.py +++ b/LAMMPS/collect-perf-results.py @@ -104,9 +104,9 @@ def parse_log(path: str | Path) -> RunSummary: timesteps_per_s, ) - def main(paths: list[str]) -> int: - print(f"Processing the file paths: {paths}\n\n") + print() + print(f"Processing the file paths: {paths}\n") print( "Benchmark MPItasks Nsteps LoopTime(s) " @@ -129,7 +129,7 @@ def main(paths: list[str]) -> int: f"{s.timesteps_per_s:>8.3f} " f"{s.s_per_timestep:>8.4f}" ) - + print() if __name__ == "__main__": if len(sys.argv) < 2: diff --git a/LAMMPS/large/NLR-results/accel-16gpus.out b/LAMMPS/large/NLR-results/accel-16gpus.out new file mode 100644 index 0000000..a9d77b1 --- /dev/null +++ b/LAMMPS/large/NLR-results/accel-16gpus.out @@ -0,0 +1,191 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 8 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 8 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.012 seconds + read_data CPU = 4.652 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 4 by 4 by 8 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.418 seconds + replicate CPU = 1.329 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 652593 537030 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 327.6 | 328.6 | 330.1 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 + 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 + 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 + 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937577 + 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.9755377 + 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.39394 + 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744254 + 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5229174 + 160 299.98536 -7.7845007e+08 17268136 -7.1860374e+08 -50.677398 + 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.410117 + 200 299.55542 -7.7834135e+08 17220432 -7.1860375e+08 -38.654908 +Loop time of 37.3094 on 128 procs for 200 steps with 47616000 atoms + +Performance: 0.463 ns/day, 51.819 hours/ns, 5.361 timesteps/s, 255.249 Matom-step/s +94.9% CPU use with 128 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1434 | 1.4081 | 2.083 | 13.8 | 3.77 +Bond | 1.2911 | 1.5444 | 2.1286 | 16.7 | 4.14 +Kspace | 29.232 | 30.391 | 30.941 | 6.3 | 81.46 +Neigh | 0.011473 | 0.017776 | 0.023785 | 2.3 | 0.05 +Comm | 1.9886 | 2.6814 | 3.212 | 14.6 | 7.19 +Output | 0.017305 | 0.044981 | 0.059226 | 4.1 | 0.12 +Modify | 0.44075 | 0.68363 | 1.0939 | 15.6 | 1.83 +Other | | 0.5379 | | | 1.44 + +Nlocal: 372000 ave 372344 max 371653 min +Histogram: 64 0 0 0 0 0 0 0 0 64 +Nghost: 196664 ave 196734 max 196594 min +Histogram: 36 27 1 0 0 0 0 0 20 44 +Neighs: 0 ave 0 max 0 min +Histogram: 128 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:01:01 diff --git a/LAMMPS/large/NLR-results/accel-8gpus.out b/LAMMPS/large/NLR-results/accel-8gpus.out new file mode 100644 index 0000000..dbaea47 --- /dev/null +++ b/LAMMPS/large/NLR-results/accel-8gpus.out @@ -0,0 +1,191 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Large NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Large NLR LAMMPS benchmark --- + +variable thermo_print equal 20 +variable total_step equal ${thermo_print}*10 +variable total_step equal 20*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.012 seconds + read_data CPU = 4.738 seconds +replicate 4 4 4 +Replication is creating a 4x4x4 = 64 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + 4 by 4 by 4 MPI processor grid + 47616000 atoms + 41472000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.775 seconds + replicate CPU = 1.731 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 20 +thermo_modify flush yes +run ${total_step} +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 405 405 405 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 1225043 1061208 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 596.1 | 597.4 | 599 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 + 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 + 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 + 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937573 + 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.9755263 + 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.393944 + 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744184 + 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5229776 + 160 299.98536 -7.7845007e+08 17268137 -7.1860374e+08 -50.6774 + 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.409998 + 200 299.55541 -7.7834136e+08 17220432 -7.1860375e+08 -38.655606 +Loop time of 67.9518 on 64 procs for 200 steps with 47616000 atoms + +Performance: 0.254 ns/day, 94.377 hours/ns, 2.943 timesteps/s, 140.146 Matom-step/s +93.9% CPU use with 64 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5642 | 2.9212 | 3.2791 | 9.8 | 4.30 +Bond | 3.0253 | 3.2487 | 4.5416 | 20.3 | 4.78 +Kspace | 54.797 | 56.257 | 56.594 | 5.5 | 82.79 +Neigh | 0.027154 | 0.041496 | 0.056218 | 3.3 | 0.06 +Comm | 2.9994 | 3.344 | 3.7138 | 8.6 | 4.92 +Output | 0.02942 | 0.048178 | 0.065635 | 4.1 | 0.07 +Modify | 1.1007 | 1.4157 | 1.6877 | 11.7 | 2.08 +Other | | 0.6759 | | | 0.99 + +Nlocal: 744000 ave 744008 max 743992 min +Histogram: 3 5 5 11 6 10 12 6 3 3 +Nghost: 287055 ave 287072 max 287038 min +Histogram: 1 5 9 11 7 13 5 9 1 3 +Neighs: 0 ave 0 max 0 min +Histogram: 64 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 15 +Dangerous builds = 0 + + +Total wall time: 0:01:33 diff --git a/LAMMPS/medium-validation/NLR_results/lammps.out b/LAMMPS/medium-validation/NLR_results/lammps.out index 92cafea..464ecd9 100644 --- a/LAMMPS/medium-validation/NLR_results/lammps.out +++ b/LAMMPS/medium-validation/NLR_results/lammps.out @@ -1,5 +1,25 @@ LAMMPS (22 Jul 2025 - Update 1) using 1 OpenMP thread(s) per MPI task +variable run_name string "Medium NLR LAMMPS benchmark validation" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark validation --- + +variable thermo_print equal 100 +variable total_step equal ${thermo_print}*1 +variable total_step equal 100*1 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin Reading data file ... orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) 4 by 4 by 4 MPI processor grid @@ -20,8 +40,9 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.012 seconds - read_data CPU = 5.216 seconds + special bonds CPU = 0.015 seconds + read_data CPU = 4.896 seconds +replicate 2 2 2 Replication is creating a 2x2x2 = 8 times larger system... orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) 4 by 4 by 4 MPI processor grid @@ -34,8 +55,15 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.052 seconds - replicate CPU = 0.555 seconds + special bonds CPU = 0.054 seconds + replicate CPU = 0.566 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 100 +thermo_modify flush yes +run ${total_step} +run 100 PPPM initialization ... using 12-bit tables for long-range coulomb G vector (1/distance) = 0.26392422 @@ -58,140 +86,39 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 Per MPI rank memory allocation (min/avg/max) = 206 | 206.8 | 207.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 299.89378 -97283939 2137399.5 -89825891 40.182647 - 200 299.54898 -97292933 2152593.8 -89825808 -39.293045 - 400 299.76808 -97295259 2151126.1 -89825714 -41.00681 - 600 299.85811 -97290964 2144874.2 -89826074 -6.4054529 - 800 300.06747 -97292294 2142569.2 -89825995 3.2507463 - 1000 300.07379 -97299992 2150163.4 -89825985 26.798603 - 1200 300.17991 -97303524 2151897.1 -89825901 27.114015 - 1400 300.1056 -97296471 2145976.6 -89826087 31.629452 - 1600 300.10295 -97299431 2149040.7 -89826030 24.772848 - 1800 300.03496 -97304806 2155572.5 -89826080 -22.522984 - 2000 300.19814 -97307358 2155271.4 -89826038 -19.804519 - 2200 300.01729 -97302420 2153511.3 -89826069 29.085579 - 2400 300.03503 -97308908 2159727.1 -89826026 -35.458372 - 2600 300.12975 -97310376 2159450.2 -89826090 -3.4845084 - 2800 300.05097 -97309999 2160446.6 -89826114 -17.393691 - 3000 300.18833 -97312286 2160242.8 -89826168 -16.390438 - 3200 300.1826 -97313264 2161341 -89826150 -29.25771 - 3400 300.18032 -97315467 2163513.7 -89826220 -2.2629031 - 3600 300.16471 -97314392 2162793.4 -89826143 -6.9981662 - 3800 300.10122 -97314018 2163455.6 -89826233 -7.1274184 - 4000 300.03809 -97313448 2164050 -89826189 -17.69912 - 4200 300.177 -97316813 2164889.9 -89826249 -9.4678835 - 4400 299.98791 -97313382 2164857.7 -89826205 -6.7027599 - 4600 300.24476 -97318791 2165613.9 -89826301 -19.067543 - 4800 300.02129 -97315785 2166640.4 -89826233 -28.806323 - 5000 300.1181 -97319438 2168500.9 -89826308 -20.868135 - 5200 300.1315 -97320153 2168998 -89826288 -20.05194 - 5400 300.00359 -97319753 2170876.3 -89826280 -23.598769 - 5600 300.22076 -97325715 2172909.9 -89826355 -26.641681 - 5800 300.17631 -97326554 2174573.6 -89826319 -28.259762 - 6000 300.06391 -97325209 2175193.3 -89826348 -32.712717 - 6200 300.12355 -97325347 2174248.7 -89826373 -31.476083 - 6400 300.32269 -97329995 2175269 -89826468 -46.538154 - 6600 300.33023 -97330156 2175335.6 -89826428 -15.36328 - 6800 300.34013 -97330932 2175942 -89826422 -27.453074 - 7000 300.2868 -97331244 2177110.2 -89826512 -57.153746 - 7200 300.20125 -97329495 2176894.7 -89826497 -37.882666 - 7400 300.24138 -97332518 2179194.1 -89826507 1.5461737 - 7600 300.20957 -97332433 2179687.4 -89826494 -26.485118 - 7800 300.28787 -97333891 2179714.1 -89826536 -33.272271 - 8000 300.32203 -97335432 2180627.3 -89826557 -23.596819 - 8200 300.34364 -97334906 2179736.2 -89826539 -13.225277 - 8400 300.36121 -97338576 2183010.4 -89826623 -34.592756 - 8600 300.29859 -97337368 2182942.2 -89826594 -28.666741 - 8800 300.32436 -97340469 2185569.8 -89826611 -34.480416 - 9000 300.40067 -97342165 2185892.4 -89826631 -17.984641 - 9200 300.28678 -97337385 2183101.2 -89826662 -47.354735 - 9400 300.33577 -97341284 2186130.7 -89826662 -45.022003 - 9600 300.23895 -97340503 2187030.2 -89826700 -44.383646 - 9800 300.36418 -97343148 2187398.4 -89826755 -45.281347 - 10000 300.46528 -97345511 2188012.3 -89826710 -67.607424 - 10200 300.33872 -97345707 2190482.6 -89826682 -30.000113 - 10400 300.32297 -97344693 2189690.3 -89826739 -52.042258 - 10600 300.42855 -97345694 2188709 -89826848 -53.187035 - 10800 300.37628 -97348932 2192952.6 -89826770 -62.231034 - 11000 300.37394 -97348841 2192841.7 -89826832 -36.645886 - 11200 300.32522 -97349781 2194656 -89826822 -64.681837 - 11400 300.42622 -97349843 2192929.1 -89826818 -52.527992 - 11600 300.44477 -97351997 2194743.2 -89826829 -38.201126 - 11800 300.32545 -97350418 2195246.7 -89826864 -63.212515 - 12000 300.48726 -97354219 2196171.1 -89826870 -51.34997 - 12200 300.55703 -97358693 2199315 -89826962 -55.878125 - 12400 300.69066 -97361373 2199701.2 -89826884 -64.654636 - 12600 300.45654 -97355057 2197476.5 -89826947 -50.887389 - 12800 300.39889 -97354484 2197955.9 -89826917 -55.765511 - 13000 300.51956 -97357997 2199216.4 -89827029 -50.467463 - 13200 300.45887 -97355743 2198064.3 -89827004 -16.455122 - 13400 300.46361 -97358514 2200719.1 -89827036 -58.46743 - 13600 300.52323 -97359448 2200579.7 -89827051 -41.013617 - 13800 300.4699 -97359895 2202017 -89827008 -48.285535 - 14000 300.43126 -97360544 2203276.5 -89827083 -40.750992 - 14200 300.36681 -97361173 2205061.9 -89827070 -64.369851 - 14400 300.34866 -97359252 2203449.9 -89827083 -40.598748 - 14600 300.47872 -97364470 2206355.7 -89827087 -84.370749 - 14800 300.58153 -97365705 2205737.7 -89827116 -53.013045 - 15000 300.45608 -97365049 2207314.3 -89827110 -77.628928 - 15200 300.46822 -97365977 2207968.4 -89827168 -48.945056 - 15400 300.56243 -97366268 2206672.5 -89827083 -43.819872 - 15600 300.53497 -97368828 2209614.2 -89827189 -78.037988 - 15800 300.60285 -97368571 2208194.3 -89827148 -50.308652 - 16000 300.43959 -97367946 2210422.6 -89827190 -85.236986 - 16200 300.45462 -97368253 2210506.6 -89827147 -43.976092 - 16400 300.51883 -97369690 2210701.9 -89827250 -53.434336 - 16600 300.44245 -97371522 2213954.4 -89827184 -80.228477 - 16800 300.60891 -97373479 2212938.1 -89827205 -64.242805 - 17000 300.6634 -97374226 2212650.3 -89827273 -58.47434 - 17200 300.48896 -97373369 2214909.1 -89827251 -58.946584 - 17400 300.64372 -97376120 2214864.8 -89827301 -59.839176 - 17600 300.58996 -97378234 2217912.9 -89827321 -66.740063 - 17800 300.51067 -97373143 2214228.2 -89827321 -35.190248 - 18000 300.67584 -97379384 2217474.5 -89827386 -74.422784 - 18200 300.69147 -97380705 2218618.6 -89827285 -55.799421 - 18400 300.59506 -97377507 2217073.9 -89827343 -47.346241 - 18600 300.61378 -97382969 2222141 -89827405 -83.758262 - 18800 300.89563 -97385937 2220138 -89827375 -72.108611 - 19000 300.68574 -97383836 2221692.2 -89827445 -68.559814 - 19200 300.59506 -97381528 2221035.7 -89827401 -76.790775 - 19400 300.62322 -97384347 2223317.7 -89827439 -92.983171 - 19600 300.646 -97385877 2224490.9 -89827391 -90.308159 - 19800 300.61173 -97385665 2224820.8 -89827458 -86.121095 - 20000 300.58268 -97387433 2227032.9 -89827529 -90.22484 -Loop time of 8464.28 on 64 procs for 20000 steps with 5952000 atoms + 100 299.88056 -97304543 2158345.5 -89825783 -50.584255 +Loop time of 40.4975 on 64 procs for 100 steps with 5952000 atoms -Performance: 0.204 ns/day, 117.559 hours/ns, 2.363 timesteps/s, 14.064 Matom-step/s -97.1% CPU use with 64 MPI tasks x 1 OpenMP threads +Performance: 0.213 ns/day, 112.493 hours/ns, 2.469 timesteps/s, 14.697 Matom-step/s +96.3% CPU use with 64 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4940.6 | 5166.3 | 5489.5 | 160.7 | 61.04 -Bond | 25.303 | 35.529 | 47.868 | 86.1 | 0.42 -Kspace | 1830.1 | 2150.2 | 2391 | 253.7 | 25.40 -Neigh | 849.15 | 852.5 | 855.5 | 6.2 | 10.07 -Comm | 121.23 | 155.51 | 192.42 | 121.9 | 1.84 -Output | 0.12236 | 0.20311 | 0.30907 | 10.2 | 0.00 -Modify | 22.945 | 67.005 | 99.379 | 224.7 | 0.79 -Other | | 36.98 | | | 0.44 +Pair | 23.366 | 24.17 | 25.155 | 7.6 | 59.68 +Bond | 0.14639 | 0.22777 | 0.32607 | 10.0 | 0.56 +Kspace | 10.173 | 11.158 | 12.034 | 11.9 | 27.55 +Neigh | 3.5876 | 3.6079 | 3.6257 | 0.5 | 8.91 +Comm | 0.57501 | 0.77005 | 0.95201 | 8.8 | 1.90 +Output | 0.0012646 | 0.0032311 | 0.0048854 | 1.4 | 0.01 +Modify | 0.16448 | 0.34911 | 0.56693 | 16.9 | 0.86 +Other | | 0.2122 | | | 0.52 -Nlocal: 93000 ave 93322 max 92788 min -Histogram: 4 8 11 13 10 7 4 5 1 1 -Nghost: 80010.3 ave 80233 max 79671 min -Histogram: 2 2 3 4 10 9 11 10 5 8 -Neighs: 2.75504e+07 ave 2.78035e+07 max 2.7343e+07 min -Histogram: 2 5 9 9 16 9 6 3 2 3 +Nlocal: 93000 ave 93106 max 92656 min +Histogram: 8 0 0 0 0 8 0 0 8 40 +Nghost: 79993.6 ave 80167 max 79764 min +Histogram: 8 0 8 8 8 0 0 8 16 8 +Neighs: 2.75498e+07 ave 2.7729e+07 max 2.72971e+07 min +Histogram: 2 2 2 6 11 9 9 10 8 5 -Total # of neighbors = 1.7632238e+09 -Ave neighs/atom = 296.24055 +Total # of neighbors = 1.7631875e+09 +Ave neighs/atom = 296.23447 Ave special neighs/atom = 1.7419355 -Neighbor list builds = 1600 -Dangerous builds = 5 -Total wall time: 2:21:11 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Total wall time: 0:00:47 diff --git a/LAMMPS/medium-validation/lammps.in b/LAMMPS/medium-validation/lammps.in index 8228b4d..1787979 100644 --- a/LAMMPS/medium-validation/lammps.in +++ b/LAMMPS/medium-validation/lammps.in @@ -1,8 +1,8 @@ -variable run_name string "Medium NLR LAMMPS benchmark" +variable run_name string "Medium NLR LAMMPS benchmark validation" print "--- Starting run: ${run_name} ---" -variable thermo_print equal 200 -variable total_step equal ${thermo_print}*100 +variable thermo_print equal 100 +variable total_step equal ${thermo_print}*1 units real boundary p p p @@ -20,6 +20,7 @@ replicate 2 2 2 fix microcanonical all nve timestep 1 thermo ${thermo_print} +thermo_modify flush yes run ${total_step} diff --git a/LAMMPS/medium-validation/validate.py b/LAMMPS/medium-validation/validate.py index ea1dd81..b86500f 100755 --- a/LAMMPS/medium-validation/validate.py +++ b/LAMMPS/medium-validation/validate.py @@ -49,51 +49,49 @@ def read_thermo_block(path: str | Path) -> pd.DataFrame: def main(offeror_log: str, nlr_log: str) -> int: + # Read LAMMPS thermo blocks into pandas df offeror_df = read_thermo_block(offeror_log) nlr_df = read_thermo_block(nlr_log) + # Check they are the same length assert len(offeror_df) == len(nlr_df), ( f"Thermo length mismatch: " f"{len(offeror_df)} (offeror) vs {len(nlr_df)} (NLR)" ) - merged = pd.concat( - [nlr_df[["Temp", "TotEng"]], offeror_df[["Temp", "TotEng"]]], - axis=1, - keys=["NLR", "Offeror"], - ) - merged.columns = ["NLR_Temp", "NLR_TotEng", "Offeror_Temp", "Offeror_TotEng"] - - nlr_temp_avg = float(merged["NLR_Temp"].mean()) - nlr_toteng_avg = float(merged["NLR_TotEng"].mean()) - offeror_temp_avg = float(merged["Offeror_Temp"].mean()) - offeror_toteng_avg = float(merged["Offeror_TotEng"].mean()) - assert offeror_temp_avg != 0.0, "Offeror_Temp average is zero; cannot form relative RMSE." - assert offeror_toteng_avg != 0.0, "Offeror_TotEng average is zero; cannot form relative RMSE." - - rms_temp = float(np.sqrt(((merged["NLR_Temp"] - merged["Offeror_Temp"]) ** 2).mean()) / offeror_temp_avg) - rms_toteng = float( - np.sqrt(((merged["NLR_TotEng"] - merged["Offeror_TotEng"]) ** 2).mean()) / offeror_toteng_avg - ) - - validated = (rms_temp < 1.0e-3) and (rms_toteng < 1.0e-5) + # Get last entries for comparison + # Even given chaotic numerical nature of MD, the first timestep printed + # should still agree well + last_row = nlr_df.iloc[-1] + nlr_step = int(last_row["Step"]) + nlr_temp = float(last_row["Temp"]) + nlr_toteng = float(last_row["TotEng"]) + last_row = offeror_df.iloc[-1] + offeror_step = int(last_row["Step"]) + offeror_temp = float(last_row["Temp"]) + offeror_toteng = float(last_row["TotEng"]) + assert nlr_step == offeror_step, f"NLR_Step is {nlr_step} and Offeror_Step is {offeror_step}. Should be equal!" + assert offeror_temp != 0.0, "Offeror_Temp is zero; something went wrong!." + assert offeror_toteng != 0.0, "Offeror_TotEng is zero; something went wrong!" + + # Relative errors here will be positive + rel_error_temp = abs((offeror_temp - nlr_temp) / nlr_temp) + rel_error_toteng = abs((offeror_toteng - nlr_toteng) / nlr_toteng) + + temp_tol = 1e-4 + toteng_tol = 1e-5 + validated = (rel_error_temp < temp_tol) and (rel_error_toteng < toteng_tol) status = "Run validated successfully!" if validated else "Run was NOT validated..." - print(f"NLR average T and E: {nlr_temp_avg:.6e} {nlr_toteng_avg:.6e}") - print(f"Offeror average T and E: {offeror_temp_avg:.6e} {offeror_toteng_avg:.6e}") - print(f"Relative RMS errors: {rms_temp:.6e} {rms_toteng:.6e}") + print() + print(f" {'Step':^4} {'T':>12} {'TotEng':>12}") + print(f"NLR: {nlr_step: <4d} {nlr_temp:>12.4f} {nlr_toteng:>12.0f}") + print(f"Offeror: {offeror_step: <4d} {offeror_temp:>12.4f} {offeror_toteng:>12.0f}") + print(f"Rel. error: {'---': <4} {rel_error_temp:>12.9f} {rel_error_toteng:>12.9f}") + print('='*50) print(status) - - # These file outputs are available, but commented out - # out_dir = Path(offeror_log).resolve().parent - # offeror_df.to_csv(out_dir / "thermo.dat", sep=" ", index=False) - - # out_dir = Path(nlr_log).resolve().parent - # with open(out_dir / "rms_errors.dat", "w") as outfile: - # outfile.write(f"NLR average T and E: {nlr_temp_avg:.6e} {nlr_toteng_avg:.6e}\n") - # outfile.write(f"Offeror average T and E: {offeror_temp_avg:.6e} {offeror_toteng_avg:.6e}\n") - # outfile.write(f"Relative RMS errors: {rms_temp:.6e} {rms_toteng:.6e}\n") - # outfile.write(f"{status}\n") + print('='*50) + print() return 0 if validated else 2 diff --git a/LAMMPS/medium/NLR-results/accel-8gpus.out b/LAMMPS/medium/NLR-results/accel-8gpus.out new file mode 100644 index 0000000..9895a6b --- /dev/null +++ b/LAMMPS/medium/NLR-results/accel-8gpus.out @@ -0,0 +1,191 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Medium NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Medium NLR LAMMPS benchmark --- + +variable thermo_print equal 150 +variable total_step equal ${thermo_print}*10 +variable total_step equal 150*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.013 seconds + read_data CPU = 4.737 seconds +replicate 2 2 2 +Replication is creating a 2x2x2 = 8 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (417.25293 417.25293 417.25293) + 4 by 4 by 4 MPI processor grid + 5952000 atoms + 5184000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.087 seconds + replicate CPU = 0.670 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 150 +thermo_modify flush yes +run ${total_step} +run 1500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 216 216 216 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 226981 157464 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 101.7 | 101.7 | 101.7 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89378 -97283874 2137399.5 -89825825 40.204143 + 150 299.90529 -97288622 2142010 -89825759 5.9902304 + 300 300.0811 -97291422 2141519.9 -89825930 42.106651 + 450 299.73288 -97287936 2144338.2 -89825804 -38.915633 + 600 299.88297 -97291437 2144976.5 -89826003 -8.8394423 + 750 299.37055 -97286452 2149243 -89825843 -13.083621 + 900 299.8821 -97305127 2158692.2 -89825993 -90.48842 + 1050 299.90217 -97297798 2151194.5 -89825806 23.81458 + 1200 300.05438 -97301481 2152100.3 -89825882 24.981944 + 1350 299.99435 -97302667 2154305.9 -89825928 2.5746261 + 1500 300.05993 -97301584 2152103.4 -89825884 -26.245207 +Loop time of 68.6169 on 64 procs for 1500 steps with 5952000 atoms + +Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s, 130.114 Matom-step/s +89.5% CPU use with 64 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.978 | 2.5573 | 3.2822 | 16.3 | 3.73 +Bond | 1.5854 | 1.794 | 2.3501 | 14.0 | 2.61 +Kspace | 54.711 | 55.498 | 55.954 | 3.6 | 80.88 +Neigh | 0.016519 | 0.027578 | 0.046421 | 4.6 | 0.04 +Comm | 6.5322 | 7.1264 | 7.7262 | 8.4 | 10.39 +Output | 0.0048369 | 0.0087384 | 0.014451 | 2.2 | 0.01 +Modify | 0.57479 | 0.88789 | 1.1752 | 15.5 | 1.29 +Other | | 0.717 | | | 1.04 + +Nlocal: 93000 ave 93219 max 92642 min +Histogram: 8 0 0 2 6 7 10 15 8 8 +Nghost: 79989.6 ave 80221 max 79780 min +Histogram: 4 5 6 10 10 7 10 6 5 1 +Neighs: 0 ave 0 max 0 min +Histogram: 64 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 116 +Dangerous builds = 1 + + +Total wall time: 0:01:29 diff --git a/LAMMPS/sample-slurm-scripts/gpu-validation.slurm b/LAMMPS/sample-slurm-scripts/gpu-validation.slurm index e24d04b..b5deac8 100644 --- a/LAMMPS/sample-slurm-scripts/gpu-validation.slurm +++ b/LAMMPS/sample-slurm-scripts/gpu-validation.slurm @@ -1,9 +1,9 @@ #!/bin/bash -#SBATCH --job-name lammps-acceleratednode -#SBATCH --nodes=2 +#SBATCH --job-name lammps-acceleratednode-validation +#SBATCH --nodes=1 #SBATCH --gres=gpu:4 # Requests 4 GPUs per node -#SBATCH --tasks-per-node=32 # Running 32 MPI tasks per node -#SBATCH --time=1:00:00 +#SBATCH --tasks-per-node=64 # Running 64 MPI tasks per node +#SBATCH --time=00:20:00 #SBATCH --account=hpcapps #SBATCH --exclusive @@ -16,7 +16,7 @@ module load lammps/072225-gpu ntasks=$SLURM_NTASKS tpn=$SLURM_NTASKS_PER_NODE -ngpus=$((SLURM_GPUS_ON_NODE)) +ngpus=$(($((SLURM_GPUS_ON_NODE))*$((SLURM_NNODES)))) srun --ntasks $ntasks --tasks-per-node=$tpn lmp -sf gpu -pk gpu $ngpus -in lammps.in -log lammps-${ngpus}gpus-${SLURM_JOB_ID}.out diff --git a/LAMMPS/sample-slurm-scripts/gpu.slurm b/LAMMPS/sample-slurm-scripts/gpu.slurm index dfaf12d..0ec06f7 100644 --- a/LAMMPS/sample-slurm-scripts/gpu.slurm +++ b/LAMMPS/sample-slurm-scripts/gpu.slurm @@ -1,6 +1,6 @@ #!/bin/bash #SBATCH --job-name lammps-acceleratednode -#SBATCH --nodes=4 +#SBATCH --nodes=1 #SBATCH --gres=gpu:4 # Requests 4 GPUs per node #SBATCH --tasks-per-node=32 # Running 32 MPI tasks per node #SBATCH --time=00:20:00 @@ -15,7 +15,7 @@ module load lammps/072225-gpu ntasks=$SLURM_NTASKS tpn=$SLURM_NTASKS_PER_NODE -ngpus=$((SLURM_GPUS_ON_NODE)) +ngpus=$(($((SLURM_GPUS_ON_NODE))*$((SLURM_NNODES)))) srun --ntasks $ntasks --tasks-per-node=$tpn lmp -sf gpu -pk gpu $ngpus -in lammps.in -log lammps-${ngpus}gpus-${SLURM_JOB_ID}.out diff --git a/LAMMPS/sample-slurm-scripts/std-validation.slurm b/LAMMPS/sample-slurm-scripts/std-validation.slurm index 849e33e..b13f018 100644 --- a/LAMMPS/sample-slurm-scripts/std-validation.slurm +++ b/LAMMPS/sample-slurm-scripts/std-validation.slurm @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name lammps-standardnode-validation #SBATCH --nodes=1 -#SBATCH --time=1:00:00 +#SBATCH --time=00:20:00 #SBATCH --tasks-per-node=64 #SBATCH --account=hpcapps #SBATCH --exclusive diff --git a/LAMMPS/sample-slurm-scripts/std.slurm b/LAMMPS/sample-slurm-scripts/std.slurm index dfbbba0..b02e9c6 100644 --- a/LAMMPS/sample-slurm-scripts/std.slurm +++ b/LAMMPS/sample-slurm-scripts/std.slurm @@ -1,6 +1,6 @@ #!/bin/bash #SBATCH --job-name lammps-standardnode -#SBATCH --nodes=4 +#SBATCH --nodes=2 #SBATCH --time=00:20:00 #SBATCH --tasks-per-node=96 #SBATCH --account=hpcapps diff --git a/LAMMPS/small/NLR-results/accel-8gpus.out b/LAMMPS/small/NLR-results/accel-8gpus.out new file mode 100644 index 0000000..ec33d93 --- /dev/null +++ b/LAMMPS/small/NLR-results/accel-8gpus.out @@ -0,0 +1,176 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +package gpu 4 +variable run_name string "Small NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Small NLR LAMMPS benchmark --- + +variable thermo_print equal 250 +variable total_step equal ${thermo_print}*10 +variable total_step equal 250*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 4 by 4 by 4 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.013 seconds + read_data CPU = 4.922 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 250 +thermo_modify flush yes +run ${total_step} +run 2500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 + +@Article{Brown11, + author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {898--911}, + doi = {10.1016/j.cpc.2010.12.021} +} + +@Article{Brown12, + author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2012, + volume = 183, + doi = {10.1016/j.cpc.2011.10.012}, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown and Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2013, + volume = 184, + pages = {2785--2793}, + doi = {10.1016/j.cpc.2013.08.002}, +} + +@Article{Trung15, + author = {T. D. Nguyen and S. J. Plimpton}, + title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, + journal = {Comput.\ Mater.\ Sci.}, + year = 2015, + doi = {10.1016/j.commatsci.2014.10.068}, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel + Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2017, + doi = {10.1016/j.cpc.2016.10.020}, + volume = 212, + pages = {113--122} +} + +@inproceedings{Nikolskiy19, + author = {V. Nikolskiy and V. Stegailov}, + title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, + booktitle = {Proceedings of the International Conference on Parallel + Computing (ParCo 2019), Prague, Czech Republic}, + doi = {10.3233/APC200086}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26392422 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.034660511 + estimated relative force accuracy = 0.0001043791 + using double precision FFTW3 + 3d grid and FFT values/proc = 39304 21168 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 25.82 | 26.01 | 26.12 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89414 -12160484 267174.94 -11228228 40.203804 + 250 299.99496 -12162622 269089.96 -11228227 -3.6140075 + 500 300.11397 -12162943 269129.74 -11228245 9.6167001 + 750 299.40733 -12160861 268629.88 -11228229 -11.371768 + 1000 300.11665 -12162852 269031 -11228246 -10.686514 + 1250 300.34011 -12163633 269330.2 -11228232 2.353429 + 1500 299.97559 -12163268 269779.86 -11228226 -16.632624 + 1750 299.93875 -12162653 269238.08 -11228235 56.521413 + 2000 300.22783 -12163149 269079.79 -11228248 19.243452 + 2250 299.94192 -12163658 270234.95 -11228236 4.4291873 + 2500 300.19355 -12163783 269801.04 -11228237 39.892484 +Loop time of 27.4419 on 64 procs for 2500 steps with 744000 atoms + +Performance: 7.871 ns/day, 3.049 hours/ns, 91.101 timesteps/s, 67.779 Matom-step/s +92.5% CPU use with 64 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.70162 | 1.8373 | 2.9992 | 43.9 | 6.70 +Bond | 0.20386 | 0.21181 | 0.22697 | 1.3 | 0.77 +Kspace | 20.13 | 20.329 | 20.503 | 1.7 | 74.08 +Neigh | 0.0024256 | 0.0026752 | 0.0032517 | 0.3 | 0.01 +Comm | 3.1128 | 3.8763 | 4.6888 | 20.3 | 14.13 +Output | 0.0031579 | 0.0089371 | 0.013227 | 2.7 | 0.03 +Modify | 0.078592 | 0.087723 | 0.1297 | 3.3 | 0.32 +Other | | 1.088 | | | 3.96 + +Nlocal: 11625 ave 11755 max 11511 min +Histogram: 3 1 8 14 11 11 5 8 2 1 +Nghost: 24548.7 ave 24747 max 24330 min +Histogram: 2 0 9 9 12 5 12 9 4 2 +Neighs: 0 ave 0 max 0 min +Histogram: 64 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 185 +Dangerous builds = 0 + + +Total wall time: 0:00:47 diff --git a/LAMMPS/summarize_nlr_results.sh b/LAMMPS/summarize_nlr_results.sh new file mode 100755 index 0000000..78df325 --- /dev/null +++ b/LAMMPS/summarize_nlr_results.sh @@ -0,0 +1,10 @@ +#!/bin/bash + +# Commands that gather all NLR results from the sample output files + +# First print the standard node results +./collect-perf-results.py small/NLR-results/std-1nodes.out small/NLR-results/std-2nodes.out small/NLR-results/std-4nodes.out medium/NLR-results/std-1nodes.out medium/NLR-results/std-2nodes.out medium/NLR-results/std-4nodes.out large/NLR-results/std-1nodes.out large/NLR-results/std-2nodes.out large/NLR-results/std-4nodes.out xlarge/NLR-results/std-4nodes.out xlarge/NLR-results/std-8nodes.out + +# Next print the accelerated node results +./collect-perf-results.py small/NLR-results/accel-4gpus.out small/NLR-results/accel-8gpus.out medium/NLR-results/accel-4gpus.out medium/NLR-results/accel-8gpus.out large/NLR-results/accel-4gpus.out large/NLR-results/accel-8gpus.out large/NLR-results/accel-16gpus.out + diff --git a/LAMMPS/xlarge/NLR-results/std-8nodes.out b/LAMMPS/xlarge/NLR-results/std-8nodes.out new file mode 100644 index 0000000..47a04f4 --- /dev/null +++ b/LAMMPS/xlarge/NLR-results/std-8nodes.out @@ -0,0 +1,133 @@ +LAMMPS (22 Jul 2025 - Update 1) + using 1 OpenMP thread(s) per MPI task +variable run_name string "Xlarge NLR LAMMPS benchmark" +print "--- Starting run: ${run_name} ---" +--- Starting run: Xlarge NLR LAMMPS benchmark --- + +variable thermo_print equal 10 +variable total_step equal ${thermo_print}*10 +variable total_step equal 10*10 + +units real +boundary p p p +neighbor 2.0 bin +neigh_modify delay 10 every 1 +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 +read_data ../data.begin +Reading data file ... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 8 by 8 by 12 MPI processor grid + reading atoms ... + 744000 atoms + reading velocities ... + 744000 velocities + scanning bonds ... + 2 = max bonds/atom + orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) + 8 by 8 by 12 MPI processor grid + reading bonds ... + 648000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.240 seconds + read_data CPU = 5.524 seconds +replicate 8 8 8 +Replication is creating a 8x8x8 = 512 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (1668.8623 1668.8623 1668.8623) + 8 by 8 by 12 MPI processor grid + 380928000 atoms + 331776000 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 1.476 seconds + replicate CPU = 7.847 seconds +fix microcanonical all nve +timestep 1 +thermo ${thermo_print} +thermo 10 +thermo_modify flush yes +run ${total_step} +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.25839024 + grid = 810 810 810 + stencil order = 5 + estimated absolute RMS force accuracy = 0.046279783 + estimated relative force accuracy = 0.00013937019 + using double precision FFTW3 + 3d grid and FFT values/proc = 835777 716040 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 279 279 279 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 980.9 | 983.5 | 986.6 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 299.89373 -6.226157e+09 1.3679357e+08 -5.7488419e+09 41.697847 + 10 299.60592 -6.2268986e+09 1.3787604e+08 -5.7488278e+09 -35.421233 + 20 299.73603 -6.2263848e+09 1.3720982e+08 -5.7488325e+09 -20.12323 + 30 300.22023 -6.2266836e+09 1.3694909e+08 -5.7488422e+09 -35.176379 + 40 299.85878 -6.2272682e+09 1.3795913e+08 -5.7488272e+09 -78.834538 + 50 299.69013 -6.2262793e+09 1.3715548e+08 -5.7488335e+09 -10.93436 + 60 299.89803 -6.2263661e+09 1.3699764e+08 -5.7488421e+09 2.3856862 + 70 299.88454 -6.2273746e+09 1.3802643e+08 -5.748837e+09 -55.082778 + 80 299.85695 -6.2264662e+09 1.3714938e+08 -5.748837e+09 -8.9841195 + 90 300.09041 -6.2267141e+09 1.3713229e+08 -5.7488369e+09 -3.535421 + 100 299.87722 -6.2274699e+09 1.3813409e+08 -5.748833e+09 -49.401291 +Loop time of 307.673 on 768 procs for 100 steps with 380928000 atoms + +Performance: 0.028 ns/day, 854.648 hours/ns, 0.325 timesteps/s, 123.809 Matom-step/s +98.8% CPU use with 768 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 159.56 | 166.16 | 174.07 | 20.9 | 54.01 +Bond | 0.97105 | 1.4114 | 1.9645 | 13.9 | 0.46 +Kspace | 101.11 | 109.27 | 116.21 | 25.1 | 35.52 +Neigh | 22.683 | 22.772 | 22.841 | 0.7 | 7.40 +Comm | 3.0207 | 4.4352 | 5.9303 | 24.1 | 1.44 +Output | 0.1102 | 0.17735 | 0.26234 | 6.3 | 0.06 +Modify | 1.5404 | 2.394 | 3.4045 | 22.5 | 0.78 +Other | | 1.053 | | | 0.34 + +Nlocal: 496000 ave 496347 max 495632 min +Histogram: 256 0 0 0 0 256 0 0 0 256 +Nghost: 226884 ave 227067 max 226662 min +Histogram: 256 0 0 0 0 0 256 0 0 256 +Neighs: 1.46932e+08 ave 1.47289e+08 max 1.46566e+08 min +Histogram: 48 64 104 88 88 56 80 104 80 56 + +Total # of neighbors = 1.1284393e+11 +Ave neighs/atom = 296.23428 +Ave special neighs/atom = 1.7419355 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Total wall time: 0:05:31 From 4c2a8505a1b25bb14afe065d00e2c34f99819b21 Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Fri, 27 Feb 2026 18:01:37 -0700 Subject: [PATCH 11/20] Revert accidental changes to BerkeleyGW files so only LAMMPS benchmark is updating --- BerkeleyGW/README.md | 208 +++++++++--------- BerkeleyGW/Si_WFN_folder/README.md | 12 +- BerkeleyGW/benchmarks/site_path_config.sh | 1 - ...gw-Accelerated-scaling-summary_NLRonly.png | Bin 73872 -> 0 bytes .../bgw-Standard-scaling-summary_NLRonly.png | Bin 60147 -> 0 bytes BerkeleyGW/visualization/plot-times.py | 8 +- BerkeleyGW/visualization/results-summary.xlsx | Bin 10766 -> 10756 bytes 7 files changed, 117 insertions(+), 112 deletions(-) delete mode 100644 BerkeleyGW/visualization/bgw-Accelerated-scaling-summary_NLRonly.png delete mode 100644 BerkeleyGW/visualization/bgw-Standard-scaling-summary_NLRonly.png diff --git a/BerkeleyGW/README.md b/BerkeleyGW/README.md index 0a833bd..1d364b2 100644 --- a/BerkeleyGW/README.md +++ b/BerkeleyGW/README.md @@ -1,38 +1,36 @@ -This benchmark for NLR ESIF-HPC-4 adapts the Optical Properties of Materials benchmark set from the [NERSC-10 Benchmark Suite](https://www.nersc.gov/systems/nersc-10/benchmarks). +This benchmark for NREL ESIF-HPC-4 adapts the Optical Properties of Materials benchmark from the [NERSC-10 Benchmark Suite](https://www.nersc.gov/systems/nersc-10/benchmarks). Any available general ESIF-HPC-4 benchmark run rules provided in the technical specifications should be reviewed before running this benchmark. -In particular: +Note, in particular: - Any broader ESIF-HPC-4 run rules apply to this benchmark except where explicitly noted within this README. -- Responses must include the performance metrics discussed below in section 3.1. These values include whether the run successfully completed (Validation), the Total Time in seconds, the Total I/O Time in seconds, and the Benchmark Time (defined as Total Time minus Total I/O Time) in seconds. Each timing result must be taken from the "max" column of the "Wall time (s)" right columns (the final time column before "Number of calls") in the BerkeleyGW output file summary table. Each reported result's BerkeleyGW output file, `BGW_EPSILON_$SLURM_JOBID.out`, must be provided. The reference times included for this benchmark were run by NLR on Kestrel. -- This benchmark set defines multiple benchmark sizes: Small, Medium, and Large to allow testing across a range of resource sizes. Only the Large benchmark is rqeuired for the RFP response, however the offeror might wish to provide additional timing data for the Small/Medium benchmarks to showcase the offered system's performance at many calculation scales. The multiple benchmark sizes form a weak-scaling set, and a given benchmark size can be run with different amounts of compute resources to form a strong-scaling set. We have provided a table with strong-scaling results for each benchmark size at the end of this document to provide reference data on the performance currently achievable on Kestrel. -- This benchmark can be run on standard or accelerated compute nodes, and is expected to perform well on both. If both CPU-only and accelerated nodes are offered, it is sufficient to return results only for the accelerated nodes, and CPU-only results may be returned optionally. +- Responses must include the performance metrics discussed below in section 3.1. These values include whether the run successfully completed (Validation), the Total Time in seconds, the Total I/O Time in seconds, and the Benchmark Time (defined as Total Time minus Total I/O Time) in seconds. Each timing result must be taken from the "max" column of the "Wall time (s)" right columns (the final time column before "Number of calls") in the BerkeleyGW output file summary table. Each reported result's BerkeleyGW output file must be provided. The reference times included for this benchmark were run by NREL on Kestrel. +- This benchmark defines multiple problem sizes: small, medium, and large to allow testing across a range of resource sizes. Only the large benchmark is rqeuired for the RFP response, however the offeror might wish to provide additional timing data for the small/medium benchmarks to showcase the offered system's performance at many calculation scales. The multiple problem sizes form a weak-scaling set, and a given problem size can be run with different amounts of compute resources to form a strong-scaling set. We have provided a table with strong-scaling results for each problem size at the end of this document to provide reference data on the performance currently achievable on Kestrel. +- This benchmark can be run on standard or accelerated compute nodes, and is expected to perform well on both. In general, we see approximately 3x speed-up for the benchmarks when moving from the smallest possible number of standard nodes each size can run on to the smallest possible number of accelerated nodes. If both CPU-only and accelerated nodes are offered, it is sufficient to return results only for the accelerated nodes, and CPU-only results may be returned optionally. -For this BerkeleyGW benchmark, we describe here how different job modifications are classified for Baseline, Ported, and Optimized results. Any change not discussed here is assumed to be addressed by the general ESIF-HPC-4 run requirements. For example, FP64 precision must be used for the Baseline and Ported reported results. +For this BerkeleyGW benchmark, we describe here how different job modifications are classified for Baseline, Ported, and Optimized results. Any change not discussed here is assumed to be addressed by the general ESIF-HPC4 run requirements. For example, FP64 precision must be used for the Baseline and Ported reported results. -For Baseline results, we note here the allowed changes: -1. For accelerated runs, change the `max_mem_nv_block_algo XXXX` tag in `epsilon.inp`. This can greatly impact performance by allocating more accelerator memory to an Epsilon subroutine, with more memory usually running faster. -2. Modify any optimization flags (the "-O#" flags) in the make file. -3. Use any libraries (e.g. scalapack vs ELPA as the eigenvalue solver). The environment used to build BerkeleyGW must be provided in the response. -4. Change the number of OMP_NUM_THREADS used at runtime. -5. Change the number of MPI tasks used at runtime. -6. Change the directory striping for file I/O, as long as changes to these settings are expected to be available to general, non-privileged users on the offered machine. -7. Make any other changes, beyond those outlined here, that fall under the general "baseline" definition outlined in the technical specifications. +For Baseline results, we note here some of the allowed changes that, in our experience, have been impactful for performance: +1. Modify any optimization flags (the "-O#" flags) in the makefile. +2. Use any libraries (e.g. scalapack vs ELPA as the eigenvalue solver). The environment used to build BerkeleyGW must be provided in the response. +3. Change the number of OMP_NUM_THREADS used at runtime. +4. Change the directory striping settings for file I/O, as long as changes to these settings are expected to be available to general, non-privileged users on the offered machine. +5. Make any other changes, beyond those outlined here, that fall under the general "baseline" definition outlined in the technical specifications. For Ported results, the offeror may: 1. Modify the BerkeleyGW offloading directives if it is necessary for the code to execute. BerkeleyGW uses OpenACC and OpenMP-target directives, which are known to run well on multiple types of accelerated nodes. For Optimized results, the offeror may: 1. Modify the BerkeleyGW source code in any other way not covered by the Ported category. Any source code changes must be provided in the response. -2. Provide results using precisions other than FP64 as long as the job correctness is upheld. +2. Provide results using other precisions beyond FP64 as long as the job correctness is upheld. # 0. Workflow Overview -Predicting optical properties of materials and nanostructures is a key step toward developing future energy conversion materials and electronic devices. The BerkeleyGW code is widely used for this type of simulation workflow. A typical workflow takes some mean field-related quantities from DFT-based codes such as PARATEC, Abinit, PARSEC, Quantum ESPRESSO, OCTOPUS, SIESTA, or JDFTx. Then BerkeleyGW's Epsilon module computes the material's dielectric function. The Sigma module uses the output of the preceding steps to compute the electronic self energy. Two other modules, Kernel and Absorption, can build upon the output from Epsilon and Sigma to calculate the electron-hole interactions and neutral optical excitation properties. +Predicting optical properties of materials and nanostructures is a key step toward developing future energy conversion materials and electronic devices. The BerkeleyGW code is widely used for this type of simulation workflow. A typical workflow takes some mean field-related quantities from DFT-based codes such as PARATEC, Abinit, PARSEC, Quantum ESPRESSO, OCTOPUS and SIESTA. Then BerkeleyGW's Epsilon module computes the material's dielectric function. The Sigma module uses the output of the preceding steps to compute the electronic self energy. Two other modules, Kernel and Absorption, can build upon the output from Epsilon and Sigma to calculate the electron-hole interactions and neutral optical excitation properties. -**This benchmark focuses on the Epsilon stage of the workflow. The DFT, Sigma, Kernel, and Absorption stages are not included in this benchmark.** +**This benchmark focuses on the Epsilon stage of the workflow; the DFT, Sigma, Kernel, and Absorbtion stages are not included in this benchmark.** -The BerkeleyGW code is written primarily in Fortran, with some C and C++. It is parallelized using MPI and OpenMP on the CPU, and OpenACC/OpenMP-target constructs on GPUs. The project website is [https://berkeleygw.org](https://berkeleygw.org), with accompanying [online documentation](http://manual.berkeleygw.org/4.0/). Further details describing the implementation has been published [here](https://www.sciencedirect.com/science/article/pii/S0010465511003912?via%3Dihub). BerkeleyGW is distributed under the Berkeley Software Distribution (BSD) license. Please see the [license.txt](BerkeleyGW/license.txt) and [Copyright.txt](BerkeleyGW/Copyright.txt) files for more details. +The BerkeleyGW code is written primarily in Fortran, with some C and C++. It is parallelized using MPI and OpenMP on the CPU, and OpenACC/OpenMP-target constructs on GPUs. The project website is https://berkeleygw.org, and its documentation is available from http://manual.berkeleygw.org/4.0/. A paper derscribing the details of its implementation is published here: https://www.sciencedirect.com/science/article/pii/S0010465511003912?via%3Dihub. BerkeleyGW is distributed under the Berkeley Software Distribution (BSD) license. Please see the [license.txt](BerkeleyGW/license.txt) and [Copyright.txt](BerkeleyGW/Copyright.txt) files for more details. ## 0.1 Epsilon @@ -41,26 +39,25 @@ The Epsilon module for the GPP approach has three main computational kernels: * CHI-0: Static Polarizability * Inversion: Matrix inversion of the static polarizability (LU decomposition + triangular inversion) -The computational complexity of Epsilon is $O(N^4)$, where $N$ is the number of atoms. +For the series of input problems distributed with this benchmark, the computational complexity of Epsilon increases quartically, $O(N^4)$, with the number of atoms. ## 0.2 Parallel decomposition -Epsilon uses a two-tier MPI inter- and intra-pool decomposition over electronic states to exploit the available parallelism. +Epsilon uses a two-tier MPI Inter- and Intra-pool decomposition over electronic states to exploit the available parallelism. # 1. BerkeleyGW Code Access and Compilation Details -The instructions below can be used to build BerkeleyGW for the GPU-accelerated nodes of NLR's Kestrel system. This example is not intended to prescribe how to build BerkeleyGW; some modifications may be needed to build BerkeleyGW for other target architectures. A download of the BerkeleyGW source code will contain a `config/` directory containing `arch.mk` files the offeror might useful for compiling on their machine. +The instructions below can be used to build BerkeleyGW for the GPU-accelerated nodes of NREL's Kestrel system. This example is not intended to prescribe how to build BerkeleyGW; some modifications may be needed to build BerkeleyGW for other target architectures. A download of the BerkeleyGW source code will contain a config/ directory containing arch.mk files the offeror might useful for compiling on their machine. ## 1.0 Build Environment -Before beginning, it is convenient to store the path to directory that contains this README.md file in the `E4_BGW` environment variable: +Before beginning, it is convenient to store the path to directory that contains this README.md file in the E4_BGW variable: ``` E4_BGW=$(pwd) ``` -AND update the `E4_BGW` variable line in `$E4_BGW/benchmarks/site_path_config.sh`. -BerkeleyGW depends on multiple external software packages, and has been tested extensively with various configurations. BerkeleyGW might perform better due to math library optimization. Other math libraries may also be used, such as using ELPA instead of ScaLAPACK for matrix diagonalization. +BerkeleyGW depends on multiple external software packages, and has been tested extensively with various configurations. BerkeleyGW might perform better when using optimized math libraries, for example by using ELPA instead of ScaLAPACK for matrix diagonalization. | Category | Dependency
Level | Tested Packages | |--- |--- |--- | @@ -85,15 +82,16 @@ module load python ## 1.1 Downloading BerkeleyGW -To compile BerkeleyGW yourself, the latest code version can be downloaded from the BerkeleyGW website: [https://berkeleygw.org/download/](https://berkeleygw.org/download/) or using this [direct download link](https://app.box.com/s/22edl07muvhfnd900tnctsjjftbtcqc4). The current release (4.0 at the time of this writing) is recommended due to the many performance improvements as compared to the 3.x versions. Enter the `$E4_BGW` directory, which is assumed to already contain `BerkeleyGW-4.0.tar.gz`, then untar the BerkeleyGW source code: +To compile BerkeleyGW yourself, the latest version of BerkeleyGW can be downloaded from the BerkeleyGW website: https://berkeleygw.org/download/. The current release (4.0 at the time of this writing) is recommended for use due to the many performance improvements implemented as compared to the 3.x versions. Enter the E4_BGW directory, then download and untar the BerkeleyGW source code: ``` cd $E4_BGW -tar -xvf BerkeleyGW-4.0.tar.gz +wget https://app.box.com/shared/static/22edl07muvhfnd900tnctsjjftbtcqc4.gz +tar -xvf BerkeleyGW-4.0.gz ``` ## 1.2 Configuring BerkeleyGW -The BerkeleyGW build system is based on `make` and requires manual configuration by editing an architecture-specific make file named `arch.mk`. Example `arch.mk` files for various supercomputers are provided in the `$E4_BGW/BerkeleyGW/config` directory. +If you decide to build your own version of BerkeleyGW, the BerkeleyGW build system is based on `make` and requires manual configuration by editing an architecture-specific makefile named `arch.mk`. Example `arch.mk` files for various supercomputers are provided in the `$E4_BGW/BerkeleyGW/config` directory. * Select the file most closely related to the target environment and copy it. For example: ```bash cd $E4_BGW/BerkeleyGW @@ -109,29 +107,29 @@ Stay in the `BerkeleyGW` directory to compile the various BerkeleyGW modules. (M cp flavor_cplx.mk flavor.mk make -j epsilon ``` -After compilation, the executable (`epsilon.cplx.x`) will be in the source directory. Symbolic links with the same name will be in the `BerkeleyGW/bin` directory. +After compilation, the excutable (`epsilon.cplx.x`) will be in the source directory. Symbolic links with the same name will be in the `BerkeleyGW/bin` directory. # 2. Running the BerkeleyGW benchmark -The `benchmarks` directory contains three benchmark sizes: +The directory contains three problem sizes: -| Benchmark Size | Atoms | -| -------------- | ----------------- | -| small | Si 214 | -| medium | Si 510 | -| large | Si 998 | +| Problem Size | Atoms | +| ------------ | ----------------- | +| small | Si 214 | +| medium | Si 510 | +| large | Si 998 | -Each benchmark simulates a silicon divacancy defect embedded in a series of progressively larger supercells. The Small, Medium, and Large benchmarks are provided to facilitate testing and profiling across a wide range of numbers of resources. +Each problem simulates a silicon divacancy defect embedded in a series of progressively larger supercells. The small, medium, and large problems are provided to facilitate testing and profiling across a wide range of numbers of resources. -**Only benchmark runs for the Large size are required for the response.** +**Only benchmark runs for the large size are required for the response.** -The offeror should return results for a strong scaling series of N, 2N, and 4N, where N is the smallest number of nodes that the Large benchmark can fit on. +The offeror should return results for a strong scaling series of N, 2N, and 4N, where N is the smallest number of nodes that the large-sized calculation can fit on. ## 2.1 Download wave-function data -Each benchmark requires potentially Large wave-function (`XXXX.WFN`) data files that must be downloaded separately prior to running any jobs. Each benchmark size requires separate WFN files. For example, to run the Large benchmark, only the Large benchmark files need to be downloaded. +Each problem requires several data files that must be downloaded prior to running the benchmarks. The largest of these are the `.WFN` (wave-function) files. These files are large and are provided separately to avoid accidental download. The workflow for each problem size can be executed using only the corresponding data files. (To run the large benchmark workflow, only the large benchmark files need to be downloaded.) -The data files should be downloaded to the `Si_WFN_folder` directory. Note that it may be possible to reduce I/O time by moving the `Si_WFN_folder` to a high performance filesystem prior to the download and distributing the directory over multiple disks (striping). Explicit striping instructions are not provided here because the commands and optimal settings are not transferable to other filesystems. +The data files should be downloaded to the `Si_WFN_folder` directory. Note that it may be possible to reduce I/O time by moving the `Si_WFN_folder` to a high performance filesystem prior to the download and distributing the directory over multiple disks ("striping"). Explicit striping instructions are not provided here because the commands and optimal settings are not transferable to other filesystems. The files are currently available from the [NERSC BerkeleyGW Benchmark data portal](https://portal.nersc.gov/project/m888/nersc10/benchmark_data/BGW_input) and can be retreived using `wget`. The `wget_WFN.sh` script is provided to simplify the download process: ``` @@ -146,32 +144,34 @@ $ ./wget_WFN.sh --help ## 2.2 Update site-specific files -If you haven't already, enter the `$E4_BGW/benchmarks` directory and edit the `site_path_config.sh` script to specify the location of required libraries, BerkeleyGW executable (`bin/`) directory, and directories with the Large Si WFN I/O files. In particular: -* `HDF_LIBPATH=` path to the location of libraries, if any. May not be necessary if a module is loaded instead. +Enter the `$E4_BGW/benchmark` folder and edit the `site_path_config.sh` script to specify the location of required libraries, BerkeleyGW executable (`bin/`) folder and folders with large I/O files. In particular: +* `HDF_LIBPATH=` path to the location of libraries, if any. * `BGW_DIR=` path to epsilon.cplx.x (i.e., the `BerkeleyGW/bin` directory created in the previous section). -* `Si_WFN_folder=` path to Large I/O downloaded files (`$Si_WFN_folder/` from the previous section). +* `Si_WFN_folder=` path to large I/O downloaded files (`$Si_WFN_folder/` from the previous section). ## 2.3 Submit -Each benchmark size has its own subdirectory within `$E4_BGW/benchmarks`. Each of those directories contains the input files needed for Epsilon, and a submit script suitable for NLR's Kestrel system. For example, to run the Large size Epsilon calculation on Kestrel, after having appropriately modified `$E4_BGW/benchmarks/site_path_config.sh`, do: +Each problem size has its own subdirectory within `$E4_BGW/benchmark`. Each of those directories contains the input files needed for Epsilon, and a submit script suitable for NREL's Kestrel system. For example, to run the large size Epsilon calculation on Kestrel, after having appropriately modified `berkeleygw-workflow/benchmark/site_path_config.sh`, do: ``` -cd $E4_BGW/benchmarks/large_Si998/ +cd $E4_BGW/benchmark/large_Si998/ sbatch run_epsilon_Si998.sh ``` -Note that a script called stripe_large has been included that on Kestrel allows striping of a particular directory. This script can optionally be called by each `run_epsilon_XXXX.sh` Slurm script and can be modified if alternative striping is used. The I/O performance of the Medium and Large benchmarks in particular might benefit from striping the Si wavefunction and run directories across ~24-72 OSTs on Lustre file systems, as the wavefunctions and epsilon matrix files are dozens of GB in size. +Note that a script called stripe_large has been included that on Kestrel allows striping of a particular directory. This script can optionally be called by each `run_epsilon_XXXX.sh` Slurm script and can be modified if alternative striping is used. The I/O performance of the medium and large benchmarks in particular might benefit from striping the Si wavefunction and run directories across ~24-72 OSTs on Lustre file systems, as the wavefunctions and epsilon matrix files are dozens of GB in size. -Each Kestrel GPU node has 4 NVIDIA H100 GPUs (80 GB memory each) and dual socket AMD Genoa CPUs. The parallel configuration for all runs on Kestrel used 4 MPI tasks per node, and each MPI task used 1 GPU and 16 CPU cores. To run on systems different than Kestrel, modify the run scripts to reflect the hardware specifics of the architecture of interest. The number of MPI tasks are allowed to be adjusted to improve performance. The input file (`epsilon.inp`) may not be modified **except** to optimize `max_mem_nv_block_algo` for accelerated runs, which sets the maximum GPU memory per MPI rank (in GB) to use for Epsilon's chi summation phase. This flag can have a strong influence on time to solution: more memory typically improves performance. The Kestrel GPU results shown below were all generated using `max_mem_nv_block_algo 80`. +Each Kestrel GPU node has 4 NVIDIA H100 GPUs and dual socket AMD Genoa CPUs. The parallel configuration for all runs on Kestrel used 4 MPI tasks per node, and each MPI task uses 1 GPU and 16 CPU cores. To run on systems different than Kestrel, modify the run scripts to reflect the hardware specifics of the architecture of interest. For Epsilon, there are no constraints on the number of MPI tasks that may be used. The input file (`epsion.inp`) may not be modified **except** to optimize the maximum GPU memory per MPI rank (in GB) to use for Epsilon's chi summation phase using the `max_mem_nv_block_algo` flag in `epsion.inp`. This flag can have a strong influence on time to solution: more memory typically improves performance. Half the device memory is a reasonable initial guess. -The `run_epsilon_XXXX.sh` scripts will generate the `BGW_EPSILON_$SLURM_JOBID` folder where the calculations will run, and all output files will be written to this directory. The `$SLURM_JOB_ID` variable will be defined by Slurm when the job is submitted. The main results, including timing information, are directed to standard output, which will be directed to `BGW_EPSILON_$SLURM_JOBID.out`. This file will be used to determine the correctness and performance for each calculation. +The `run_epsilon_XXXX.sh` scripts will generate the `BGW_EPSILON_$SLURM_JOBID` folder where the calculations will run, and all output files will be written to this directory. The `$SLURM_JOB_ID` variable will be defined by SLURM when the job is submitted. The main results, including timing information, are directed to standard output, which will be directed to `BGW_EPSILON_$SLURM_JOBID.out`. # 3. Results +The run scripts in the benchmark directories will write standard output to `BGW_EPSILON_$SLURM_JOBID.out`, with `$SLURM_JOBID` being the job id assigned to your job by Slurm at submission. Each stdout file contains the information needed to determine the programs' correctness and performance for the Epsilon benchmark. + ## 3.1 Correctness & Timing -Correctness can be verified using the `benchmarks/BGW_validate.sh` script, which compares values from the output to their expected output. The result of the validation test is printed on the first line of the script output. For example: +Correctness can be verified using the `benchmark/BGW_validate.sh` script, which compares values from the output to their expected output. The result of the validation test is printed on the first line of the script output. For example: ``` -$ ../BGW_validate.sh: test output correctness for the ESIF-HPC-4 BerkeleyGW benchmark. +$ ../BGW_validate.sh: test output correctness for the ESIF-HPC4 BerkeleyGW benchmark. | Usage: BGW_validate.sh | Allowed apps: [ epsilon ] | Allowed sizes: [ small, medium, large ] @@ -191,78 +191,78 @@ In addition, these scripts will print several performance results for the job: ## 3.2 Performance on Kestrel -The sample data in the table below are measured runtimes from NLR's Kestrel CPU and GPU partitions. We also provide a Python script in visualization/plot-times.py (it reads visualization/results-summary.xlsx) that an Offeror may optionally use to plot their results and compare with NLR's baseline performance results. +The sample data in the table below are measured runtimes from NREL's Kestrel CPU and GPU partitions. We also provide a Python script in visualization/plot-times.py (it reads visualization/results-summary.xlsx) that an Offeror may optionally use to plot their results and compare with NREL's baseline performance results. ### 3.2.1 Standard (CPU) Node Performance -Kestrel has dual socket Intel Xeon Sapphire Rapids CPU nodes with 52-core processors (104 cores total) and 256 GB memory. The CPU-targeted BerkeleyGW executables were built using PrgEnv-gnu. Note that the number of OpenMP threads used (as set by `OMP_NUM_THREADS`) may substantially impact benchmark time-to-solution. The table below summarizes our current best Small and Medium benchmark results for different numbers of Kestrel CPU nodes. We have not run the Large benchmark on Kestrel's CPU nodes. +Kestrel has dual socket Intel Xeon Sapphire Rapids CPU nodes with 52-core processors (104 cores total) and 256 GB memory. The CPU-targeted BerkeleyGW executables were built using PrgEnv-gnu. Note that the number of MPI threads used (as set by OMP_NUM_THREADS) may substantially impact benchmark time-to-solution. The table below summarizes our current best Small and Medium benchmark results for different numbers of Kestrel CPU nodes. We have not run the Large benchmark on Kestrel's CPU nodes. -| Node Type | Problem Size | CPU Nodes Used | Cores | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | -|:---------:|:------------:|:--------------:|:-----:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| -| CPU | Small | 4 | 416 | 1 | 289 | 2 | 287 | -| CPU | Small | 8 | 832 | 1 | 157 | 2 | 156 | -| CPU | Small | 16 | 1664 | 8 | 83 | 2 | 82 | -| CPU | Small | 32 | 3328 | 8 | 47 | 1 | 46 | -| CPU | Medium | 64 | 6656 | 8 | 422 | 3 | 420 | -| CPU | Medium | 96 | 9984 | 8 | 298 | 3 | 296 | +| Node Type | Problem Size | CPU or GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | +|:---------:|:------------:|:---------------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| +| CPU | Small | 4 | 416 | 1 | 289 | 2 | 287 | +| CPU | Small | 8 | 832 | 1 | 157 | 2 | 156 | +| CPU | Small | 16 | 1664 | 8 | 83 | 2 | 82 | +| CPU | Small | 32 | 3328 | 8 | 47 | 1 | 46 | +| CPU | Medium | 64 | 6656 | 8 | 422 | 3 | 420 | +| CPU | Medium | 96 | 9984 | 8 | 298 | 3 | 296 | -![](visualization/bgw-Standard-scaling-summary_NLRonly.png) +![](visualization/bgw-Standard-scaling-summary_NRELonly.png) ### 3.2.2 Accelerated (GPU) Node Performance -Kestrel's GPU nodes have one dual socket AMD Genoa CPU with 64-core processors (128 cores total) and four NVIDIA H100 SXM GPUs with 80 GB memory. Each GPU node job used four MPI tasks per node, each with one GPU and 16 cores. The GPU-accelerated BerkeleyGW executables were built using PrgEnv-nvhpc. Note that the number of OpenMP threads used (as set by `OMP_NUM_THREADS`) may substantially impact benchmark time-to-solution. For example, although most GPU benchmarks shown here run roughly optimally on Kestrel using 16 threads, the Large benchmark on 48 GPU nodes ran faster using 24 threads (see [Section 3.2.2.2](#3222-large-benchmark-gpu-performance-with-openmp-threads) below). The table below summarizes our current best Small, Medium, and Large benchmark results for different numbers of Kestrel GPU nodes. - -| Node Type | Problem Size | GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | -|:---------:|:------------:|:--------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| -| GPU | Small | 0.25 | 1 | 16 | 455 | 16 | 439 | -| GPU | Small | 0.5 | 2 | 16 | 228 | 21 | 207 | -| GPU | Small | 1 | 4 | 16 | 102 | 6 | 96 | -| GPU | Small | 2 | 8 | 16 | 56 | 3 | 52 | -| GPU | Small | 4 | 16 | 16 | 27 | 2 | 25 | -| GPU | Small | 8 | 32 | 16 | 18 | 2 | 16 | -| GPU | Small | 16 | 64 | 16 | 12 | 2 | 10 | -| GPU | Medium | 2 | 8 | 16 | 811 | 40 | 771 | -| GPU | Medium | 4 | 16 | 16 | 392 | 26 | 366 | -| GPU | Medium | 8 | 32 | 16 | 203 | 13 | 190 | -| GPU | Medium | 16 | 64 | 16 | 124 | 9 | 115 | -| GPU | Medium | 32 | 128 | 16 | 96 | 10 | 86 | -| GPU | Large | 48 | 192 | 24 | 441 | 28 | 414 | -| GPU | Large | 64 | 256 | 16 | 409 | 60 | 349 | -| GPU | Large | 96 | 384 | 16 | 296 | 61 | 235 | - -![](visualization/bgw-Accelerated-scaling-summary_NLRonly.png) +Kestrel's GPU nodes have one dual socket AMD Genoa CPU with 64-core processors (128 cores total) and four NVIDIA H100 SXM GPUs with 80 GB memory. Each GPU node job used four MPI tasks per node, each with one GPU and 16 cores. The GPU-accelerated BerkeleyGW executables were built using PrgEnv-nvhpc. Note that the number of OpenMP threads used (as set by OMP_NUM_THREADS) may substantially impact benchmark time-to-solution. For example, although most GPU benchmarks shown here run roughly optimally on Kestrel using 16 threads, the Large benchmark on 48 GPU nodes ran faster using 24 threads (see [Section 3.2.2.2](#3222-large-benchmark-gpu-performance-with-openmp-threads) below). The table below summarizes our current best Small, Medium, and Large benchmark results for different numbers of Kestrel GPU nodes. + +| Node Type | Problem Size | CPU or GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | +|:---------:|:------------:|:---------------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| +| GPU | Small | 0.25 | 1 | 16 | 455 | 16 | 439 | +| GPU | Small | 0.5 | 2 | 16 | 228 | 21 | 207 | +| GPU | Small | 1 | 4 | 16 | 102 | 6 | 96 | +| GPU | Small | 2 | 8 | 16 | 56 | 3 | 52 | +| GPU | Small | 4 | 16 | 16 | 27 | 2 | 25 | +| GPU | Small | 8 | 32 | 16 | 18 | 2 | 16 | +| GPU | Small | 16 | 64 | 16 | 12 | 2 | 10 | +| GPU | Medium | 2 | 8 | 16 | 811 | 40 | 771 | +| GPU | Medium | 4 | 16 | 16 | 392 | 26 | 366 | +| GPU | Medium | 8 | 32 | 16 | 203 | 13 | 190 | +| GPU | Medium | 16 | 64 | 16 | 124 | 9 | 115 | +| GPU | Medium | 32 | 128 | 16 | 96 | 10 | 86 | +| GPU | Large | 48 | 192 | 24 | 441 | 28 | 414 | +| GPU | Large | 64 | 256 | 16 | 409 | 60 | 349 | +| GPU | Large | 96 | 384 | 16 | 296 | 61 | 235 | + +![](visualization/bgw-Accelerated-scaling-summary_NRELonly.png) #### 3.2.2.1 Medium benchmark Accelerated (GPU) Node Performance with OpenMP Threads -Next, we show Medium benchmark timing results using numbers of OpenMP threads for selected GPU node counts. We find that using fewer than 16 threads greatly reduces performance. Using more than 16 threads may or may not improve the benchmark times and may impact I/O Time and Benchmark Time differently. +Below we also include timing results comparing the impact of number of OpenMP threads for selected GPU node counts. First, for the Medium benchmark, we find that using 16 MPI threads is approximately optimal across numbers of nodes. -| Node Type | Problem Size | GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | -|:---------:|:------------:|:--------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| -| GPU | Medium | 4 | 16 | 1 | 1379 | 23 | 1357 | -| GPU | Medium | 4 | 16 | 4 | 610 | 46 | 564 | -| GPU | Medium | 4 | 16 | 8 | 468 | 39 | 429 | -| GPU | Medium | 4 | 16 | 16 | 392 | 26 | 366 | -| GPU | Medium | 4 | 16 | 32 | 402 | 63 | 340 | -| GPU | Medium | 16 | 64 | 16 | 124 | 9 | 115 | -| GPU | Medium | 16 | 64 | 32 | 132 | 26 | 106 | +| Node Type | Problem Size | CPU or GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | +|:---------:|:------------:|:---------------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| +| GPU | Medium | 4 | 16 | 1 | 1379 | 23 | 1357 | +| GPU | Medium | 4 | 16 | 4 | 610 | 46 | 564 | +| GPU | Medium | 4 | 16 | 8 | 468 | 39 | 429 | +| GPU | Medium | 4 | 16 | 16 | 392 | 26 | 366 | +| GPU | Medium | 4 | 16 | 32 | 402 | 63 | 340 | +| GPU | Medium | 16 | 64 | 16 | 124 | 9 | 115 | +| GPU | Medium | 16 | 64 | 32 | 132 | 26 | 106 | #### 3.2.2.2 Large benchmark Accelerated (GPU) Node Performance with OpenMP Threads -For the Large benchmark, we find that 48 nodes runs faster with 24 threads than 16 threads. The 64 and 96 node jobs' Benchmark Times were not as impacted by using 16 or 32 threads. +Second, for the Large benchmark, we find that 48 nodes runs most optimally using 24 threads while 64 and 96 nodes are not as impacted. -| Node Type | Problem Size | GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | -|:---------:|:------------:|:--------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| -| GPU | Large | 48 | 192 | 8 | 542 | 45 | 497 | -| GPU | Large | 48 | 192 | 16 | 546 | 65 | 481 | -| GPU | Large | 48 | 192 | 24 | 441 | 28 | 414 | -| GPU | Large | 48 | 192 | 32 | 471 | 48 | 423 | -| GPU | Large | 48 | 192 | 48 | 542 | 30 | 512 | -| GPU | Large | 64 | 256 | 16 | 409 | 60 | 349 | -| GPU | Large | 64 | 256 | 32 | 384 | 35 | 349 | -| GPU | Large | 96 | 384 | 16 | 296 | 61 | 235 | -| GPU | Large | 96 | 384 | 32 | 353 | 115 | 237 | +| Node Type | Problem Size | CPU or GPU Nodes Used | MPI Tasks | Threads | Epsilon Total Time (seconds) | Epsilon I/O Time (seconds) | Epsilon Benchmark Time (seconds) | +|:---------:|:------------:|:---------------------:|:---------:|:-------:|:----------------------------:|:--------------------------:|:--------------------------------:| +| GPU | Large | 48 | 192 | 8 | 542 | 45 | 497 | +| GPU | Large | 48 | 192 | 16 | 546 | 65 | 481 | +| GPU | Large | 48 | 192 | 24 | 441 | 28 | 414 | +| GPU | Large | 48 | 192 | 32 | 471 | 48 | 423 | +| GPU | Large | 48 | 192 | 48 | 542 | 30 | 512 | +| GPU | Large | 64 | 256 | 16 | 409 | 60 | 349 | +| GPU | Large | 64 | 256 | 32 | 384 | 35 | 349 | +| GPU | Large | 96 | 384 | 16 | 296 | 61 | 235 | +| GPU | Large | 96 | 384 | 32 | 353 | 115 | 237 | ## 3.3 Reporting -For any benchmark size, benchmark results provided in the reporting spreadsheet should include the (Max) Total Benchmark Time, (Max) Total I/O Time, and the Benchmark Time (the difference between the first two times), all in seconds. The hardware configuration (i.e. the number of elements from each pool of computational resources) needed to achieve the estimated timings must also be provided. If both CPU-only and accelerated nodes are offered, it is sufficient to return results only for the accelerated nodes, and CPU-only results may be returned optionally. As part of the file response, include all the build environment, source, and make files used to build on the target platform, input files and run scripts, and the primary BerkeleyGW summary output file `BGW_EPSILON_$SLURM_JOBID.out` (i.e. the one that actually contains the timing data and epsilon inverse Head value). Do not return the `eps0mat.h5` file. +For any problem size, benchmark results provided in the reporting spreadsheet should include the (Max) Total Benchmark Time, (Max) Total I/O Time, and the Benchmark Time (the difference between the first two times), all in seconds. The hardware configuration (i.e. the number of elements from each pool of computational resources) needed to achieve the estimated timings must also be provided. If both CPU-only and accelerated nodes are offered, it is sufficient to return results only for the accelerated nodes, and CPU-only results may be returned optionally. As part of the file response, include all the build environment, source, and makefiles used to build on the target platform, input files and runscripts, and the primary BerkeleyGW summary output file (i.e. the one that actually contains the timing data and epsilon inverse Head value). Do not return the eps0mat.h5 file. diff --git a/BerkeleyGW/Si_WFN_folder/README.md b/BerkeleyGW/Si_WFN_folder/README.md index ce3aa19..352f499 100644 --- a/BerkeleyGW/Si_WFN_folder/README.md +++ b/BerkeleyGW/Si_WFN_folder/README.md @@ -2,13 +2,19 @@ This directory contains the input WFN files for the BerkeleyGW workflow benchmarks. The matrices are very large in size and are not kept in the repository. -You can find the matrix files at this link to the NERSC10 repository: +You can find the matrix files at -https://portal.nersc.gov/project/m888/nersc10/benchmark_data/BGW_input + +(The temporary link to the NERSC10 repository is here: https://portal.nersc.gov/project/m888/nersc10/benchmark_data/BGW_input) You can download them to your local machine using `wget` The `wget_WFN.sh` script is provided to simplify the download process. -Note that on Kestrel's Lustre filesystems, I/O performance is greatly improved if the destination directory is striped before copying. +If you are on NREL's Kestrel platform, you can copy them from the following directory: + + + +Note that on Kestrel's Lustre filesystems, +I/O performance is greatly improved if the destination directory is "striped" before copying. diff --git a/BerkeleyGW/benchmarks/site_path_config.sh b/BerkeleyGW/benchmarks/site_path_config.sh index 0021d23..8f60814 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zQU``}642$Ri3hh3PJ?HE>`TG{aO7y%kra;6=$MC>OiFNX-v^1UJ!b7f|DRf4e? z?-Y@TIK_Jb*-@TNtZ=9eV-Cp=M^9`1EaN zys4|TZlrfA=G-uXTiE$T1srvdewQ^lzn7s8aWD`WfF{_0+t3{3+^T(6AWj1RC_wB0 z{BETaqf6%XK$8jqxWzPWsJe!-yBTT;n95fKn{*;xBe{rxtW0yK$A&)aUpq3?YHyWu z=guNs_`+eT`UY~54wpqB^}th-mziI<-iksl|-0g2tXbLc}aZ zOR^d969Q)P`aaoZVp=N#n?4x1BJA_en&pFf5EU2B;d%I8WMq=mpnwa^{XG6#K(+Qm zD4Z^ljDt`TqLj|X$R@^3aR4nM{x_O|d$XM8PGclh6<Y4>hY@kPW=y)8Cs42 diff --git a/BerkeleyGW/visualization/plot-times.py b/BerkeleyGW/visualization/plot-times.py index 9cbd7d8..eced247 100755 --- a/BerkeleyGW/visualization/plot-times.py +++ b/BerkeleyGW/visualization/plot-times.py @@ -8,7 +8,7 @@ ############################################################################### #general settings to modify to show new data for Offeror data_filename = 'results-summary.xlsx' -benchmarkers = ['NLR','example_benchmarker'] +benchmarkers = ['NREL','example_benchmarker'] node_categories = ['Standard','Accelerated'] ############################################################################### @@ -47,13 +47,13 @@ xvals = size_data['CPU or GPU Nodes Used'] yvals = size_data['Epsilon Benchmark Time (seconds)'] - #change line settings to provide contrast with NLR baseline results + #change line settings to provide contrast with NREL baseline results alpha = 0.9 markersize = 10 linewidth = 4 linestyle = '-' dashes = (1,0) - if benchmarker == 'NLR': + if benchmarker == 'NREL': alpha = 0.5 markersize = 8 linewidth = 3 @@ -63,7 +63,7 @@ markersize=markersize, marker='o', linewidth=linewidth, zorder=10, clip_on=False, alpha=alpha, linestyle=linestyle, dashes=dashes) - if benchmarker == 'NLR': + if benchmarker == 'NREL': #only store lines/labels for the legend once lines.append(my_line) labels.append(benchmark_size) diff --git a/BerkeleyGW/visualization/results-summary.xlsx b/BerkeleyGW/visualization/results-summary.xlsx index 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Latency (PingPong), Allreduce, and Alltoall will return latency information associated with the given operations, the Multi-bandwidth/message rate test will return a table that contains both the bandwidth and number of messages successfully sent at a given message size. ### Results To Return -Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The average of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet. \ No newline at end of file +Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The average of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet. If possible, please tar all returned test output files and return the tar file as well. From fadbeff5e575ee2743cceda29a0c0f4925e6a071 Mon Sep 17 00:00:00 2001 From: Taylor Aubry Date: Wed, 4 Mar 2026 13:43:27 -0700 Subject: [PATCH 13/20] final minor changes for clarity --- .DS_Store | Bin 6148 -> 6148 bytes VASP/.DS_Store | Bin 6148 -> 0 bytes VASP/README.md | 8 ++++++-- VASP/bench1/.DS_Store | Bin 6148 -> 0 bytes VASP/bench1/NLR-results/.DS_Store | Bin 6148 -> 0 bytes VASP/bench2/.DS_Store | Bin 6148 -> 0 bytes VASP/bench2/NLR-results/.DS_Store | Bin 6148 -> 0 bytes .../NLR-results/{2GPU_KPAR1 => 2GPU}/OUTCAR | 0 .../{2GPU_KPAR1 => 2GPU}/job.slurm | 0 .../{2GPU_KPAR1 => 2GPU}/vasprun.xml | 0 .../NLR-results/{4GPU_KPAR1 => 4GPU}/OUTCAR | 0 .../{4GPU_KPAR1 => 4GPU}/job.slurm | 0 .../{4GPU_KPAR1 => 4GPU}/vasprun.xml | 0 .../bench1-gpu/.DS_Store | Bin 6148 -> 0 bytes .../bench1/.DS_Store | Bin 6148 -> 0 bytes .../bench2-gpu/.DS_Store | Bin 6148 -> 0 bytes .../bench2-gpu/NREL-results/.DS_Store | Bin 6148 -> 0 bytes .../bench2/.DS_Store | Bin 6148 -> 0 bytes .../bench2/NREL-results/.DS_Store | Bin 6148 -> 0 bytes 19 files changed, 6 insertions(+), 2 deletions(-) delete mode 100644 VASP/.DS_Store delete mode 100644 VASP/bench1/.DS_Store delete mode 100644 VASP/bench1/NLR-results/.DS_Store delete mode 100644 VASP/bench2/.DS_Store delete mode 100644 VASP/bench2/NLR-results/.DS_Store rename VASP/bench2/NLR-results/{2GPU_KPAR1 => 2GPU}/OUTCAR (100%) rename VASP/bench2/NLR-results/{2GPU_KPAR1 => 2GPU}/job.slurm (100%) rename VASP/bench2/NLR-results/{2GPU_KPAR1 => 2GPU}/vasprun.xml (100%) rename VASP/bench2/NLR-results/{4GPU_KPAR1 => 4GPU}/OUTCAR (100%) rename VASP/bench2/NLR-results/{4GPU_KPAR1 => 4GPU}/job.slurm (100%) rename VASP/bench2/NLR-results/{4GPU_KPAR1 => 4GPU}/vasprun.xml (100%) delete mode 100644 VASP/benchmarks-legacy-reference-only/bench1-gpu/.DS_Store delete mode 100644 VASP/benchmarks-legacy-reference-only/bench1/.DS_Store delete mode 100644 VASP/benchmarks-legacy-reference-only/bench2-gpu/.DS_Store delete mode 100644 VASP/benchmarks-legacy-reference-only/bench2-gpu/NREL-results/.DS_Store delete mode 100644 VASP/benchmarks-legacy-reference-only/bench2/.DS_Store delete mode 100644 VASP/benchmarks-legacy-reference-only/bench2/NREL-results/.DS_Store diff --git a/.DS_Store b/.DS_Store index b4a8cddf87c3066313459bbf757c6f62979e969e..08265e256a7d1c47b248a7010d3c7a87aaaba340 100644 GIT binary patch delta 62 zcmZoMXfc?O%(#29YPTt8V R&)B#5CZh)1W_FIh`~Yrk6D9xv delta 82 zcmZoMXfc?O%(!(jBh&K91|lqz`58rkJQc=5718Qy104l}S{;RI3o{cP1w#XK%i3B_ l4pC)&>!A4ToZP(p_R0Ghrf%(Kn2H@xCY@why-!5LU{p<-~cGtv1zTk-pWphswk3gExZrn zO?V!@+1*HWLarr3JJRg8GqdB}{j@(`A`+un(j)2+kq2dL-AC~k;W+Dt>{-ttQ0Q-* zQ7@iXmvOG*jn>ZL7;p^i8Uws{4=ART3Yt)J|Ne?E^Q@Zs{%^6j-@12j=y~3e_c=UM z^KcqXXVoYwKeF{ssXSiQqxgN6&c~gHuT?RPvLY>YLYAax^65iXBx*iVvm&W)&<$=W&{6M8KrKFnV zF^0$qjlj3CEOJ$x!oMEt-#W*B-Z>A)ng^d*7`}Mkl|6s(a*c&+Gu^E$+^kKuzm0|d z8VmB)YPg_?N;;>Co>GoAateDwSFlQ0U!jb=a#HvdYB^o4Ix+)v<<2r-H;{L@)ttp#;{OK^^~7+9z2o~*HzyGobfsg!G0X26YMwdmZZvU&W81S`d?50R|RpgYZDykASAZ6^?;B GW#A9-_M(OW diff --git a/VASP/README.md b/VASP/README.md index d3a9d76..d47d9ec 100644 --- a/VASP/README.md +++ b/VASP/README.md @@ -51,7 +51,7 @@ The benchmark results must be validated against the results supplied in the `NLR * Required: Results must be reported for accelerated nodes and optionally for standard nodes. ### Node counts -* Required: For each of the above, report results on the smallest possible hardware configuration (e.g., one compute node or one device), 2x this configuration, and 4x this configuration. +* Required: For each of the above, report results on the smallest possible hardware configuration (e.g., one compute node or one device) and 2x this configuration. If possible, we are also interested in 4x this configuration. ### OpenMP usage * Required: For each of the above, always report performance without OpenMP (pure MPI). @@ -79,7 +79,7 @@ To check if a calculation has converged, search for "aborting loop because EDIFF ## Validation -1. **Required Files:** The Offeror will provide `OUTCAR` and `VASP.xml` for each calculation. These files will be used to verify that the Offeror followed the prescribed instructions and did not modify any calculation settings beyond those explicitly permitted (i.e., `KPAR` and `NCORE`). +1. **Required Files:** The Offeror will provide `OUTCAR` and `VASP.xml` for each calculation. These files will be used to verify that the Offeror followed the prescribed instructions and did not modify any calculation settings beyond those explicitly permitted (i.e., `NCORE` for bench 1 and bench 2 and `KPAR` for bench 1). 2. **Validation Method:** Validation will consist of comparing the reported final electronic energy (TOTEN) and, for bench 1, the band gap (fundamental gap) from the submitted OUTCAR files against the corresponding reference values. 3. **Acceptance Criteria:** A converged calculation will be considered valid if the final energy and, when relevant, the band gap agree with the reference values within a tolerance of 1E-3 eV. 4. **Reference Data:** The reference data will be provided to the Offeror for comparison purposes but may not be modified without prior written authorization. The reference directory may be transferred to another system if needed for convenience. @@ -89,3 +89,7 @@ Below is a summary of the results that can be found in the `NLR-results` folder |---------------------|--------------|--------------| | TOTEN | -666.3571 | -2531.9038 | | fundamental gap | 1.0514 | N/A | + +These quantities can be obtained by searching the `OUTCAR` file of a completed job using: +`grep "TOTEN" OUTCAR | tail -n 1` +`grep "fundamental gap" OUTCAR diff --git a/VASP/bench1/.DS_Store b/VASP/bench1/.DS_Store deleted file mode 100644 index 0d2b973ac6157f4694caa1be55d53f59b7c3e642..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHKOH0E*5T0#oO)WwX7Ci>MR!l*B;3dR*6Az8(L8UgPXfS3=liEWm8PE*;HwNh2EkXbhbfFK~@At#&hC!TI)+fv53rodi!!XLmwR_J8ZqiQr zvD5Bd($g8|p*Nnlz4M?mXjRsZc$Bn*sM8Y(f#1Q9tBWA=`M}}*$d5&?D;-9uRBBb$ zhr|8dotkNlYNnjkt-XWMsAN<(w-1}Ghww4tuaZNCM~;wHg=2WbNv0$}z70M6i4>4= zJh{Cnqv=ycj 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zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0 Date: Mon, 9 Mar 2026 14:21:25 -0600 Subject: [PATCH 14/20] modify amr-wind README --- AMR-Wind/README.md | 52 +++++++++++++++++++++++++++++++++++++++------- 1 file changed, 44 insertions(+), 8 deletions(-) diff --git a/AMR-Wind/README.md b/AMR-Wind/README.md index 94eaeb7..0ae975e 100644 --- a/AMR-Wind/README.md +++ b/AMR-Wind/README.md @@ -27,11 +27,13 @@ This is the same as the previous GPU case but with GPU-aware MPI enabled on Kest This is the same as the previous GPU case but is run as a single simulation with plot output done at timestep 20: [amr-wind-benchmark-gpu-verify.sh](amr-wind-benchmark-gpu-verify.sh) -## Run Definitions and Requirements +## Running the Benchmark -### Benchmark Case +### Benchmark Case Description -We create a benchmark case on top of our standard `abl_godunov` regression test by adding runtime parameters on the command line. This case is designed to be either weak-scaled or strong scaled. This simulation runs a simple atmospheric boundary layer (ABL) that stays fixed in the Z dimension, but can be scaled arbitrarily in the X and Y dimensions. We also add a single refinement level across the middle of the domain to complete the exercising of the full AMR algorithm. Below, we show the CPU case done as a weak scaling merely to show that if different sizes of the simulation make more sense to run on other machines, this is the way we would weak scale it: +We create a benchmark case on top of our standard `abl_godunov` regression test by adding runtime parameters on the command line. This case is designed to be either weak-scaled or strong scaled. This simulation runs a simple atmospheric boundary layer (ABL) that stays fixed in the Z dimension, but can be scaled arbitrarily in the X and Y dimensions. We also add a single refinement level across the middle of the domain to complete the exercising of the full AMR algorithm. + +Below, we show the CPU case done as a weak scaling merely to show that if different sizes of the simulation make more sense to run on other machines, this is the way we would weak scale it: ``` srun amr_wind abl_godunov.inp ${FIXED_ARGS} amr.n_cell=64 64 64 geometry.prob_hi=1024.0 1024.0 1024.0 @@ -42,6 +44,9 @@ srun amr_wind abl_godunov.inp ${FIXED_ARGS} amr.n_cell=1024 1024 64 geometry.pro srun amr_wind abl_godunov.inp ${FIXED_ARGS} amr.n_cell=2048 2048 64 geometry.prob_hi=32768.0 32768.0 1024.0 ``` +Note that `amr.n_cell` refers to the number of cells in the outermost refinement layer as `amr.n_cell=x_cells y_cells z_cells`. `z_cells` remains fixed at 64. As `x_cells` and `y_cells` are increased, the corresponding spatial dimensions must be scaled accordingly in order to keep the cell size the same. This is controlled by `geometry.prob_hi=x_dim y_dim z_dim`. `z_dim` remains fixed at 1024 while `y_dim` and `x_dim` are increased proportional to the increase in `y_cells` and `x_cells` respectively. + + ## Running The [run-all.sh](run-all.sh) script shows the nodes on the Kestrel machine in which each script of the specific benchmark was run. Note the scripts are provided as a blueprint of how our reference results were obtained and it is not expected they are to be followed exactly on other hardware. After building with the steps shown in the provided scripts. The scripts also show how the strong scaling was run. Once the simulations completed, the averaging scripts were run, then the total number of cells in the simulation were added together and divided by the number of CPU cores or GPUs. The average time per timestep was then plotted against the cells per CPU core or GPU. @@ -110,17 +115,48 @@ Output from fcompare when running the CPU case on the reference machine and comp Output from fcompare when running the GPU case on the reference machine and comparing it to the GPU reference plot can be seen [here](amr-wind-benchmark-kestrel-results/amr-wind-benchmark-gpu-fcompare-results.txt). Note it's nondeterministic between runs, but close to machine precision when run twice on the same machine. +If a calculation exceeds `1e-10` in both absolute and relative error in any quantity output by `fcompare`, it should be considered to have failed the validation check. + Also of note, when AMR-Wind is built for the GPU, `fcompare` from that build will run on the GPU as well. We used the CPU `fcompare` executable for comparing our both our CPU and GPU plot files in these benchmarks to be consistent. ## Rules -* Any optimizations would be allowed in the code, build, and task configuration as long as the offeror would provide a high-level description of the optimization techniques used and their impact on performance in the response. -* The offeror can use accelerator-specific compilers and libraries. -* We request that at least 90% of CPU cores on CPU nodes are utilized. -* We run 1 rank per GPU for AMR-Wind, however if running multiple ranks per GPU is beneficial, that would be allowed. -## Benchmark test results to report and files to return +* The offeror may freely adapt the build and run scripts provided here so long as the `FIXED_ARGS` are not modified and the other run rules in this list are adhered to. +* For baseline CPU submissions, we request that at least 80% of CPU cores are utilized. Optimized CPU submissions may use any number of cores. Please note that all CPU submissions are optional. +* Our reference GPU results were obtained with 1 rank per GPU for AMR-Wind; however, if running multiple ranks per GPU is beneficial, that would be allowed. +* Baseline results must be submitted with AMR-Wind version 3.8.0. Optimized submissions may use any version. +* All submissions must use only FP64, even if reduced precision becomes available in future releases. +* For (optional) optimized submissions, any optimizations would be allowed in the code, build, and task configuration as long as the offeror would provide a high-level description of the optimization techniques used and their impact on performance in the response. Please note that this is more permissive than the "default" baseline/ported/optimized rules in that these optimizations do not need to be made available in a "maintainable" form. + +### Test case definitions + +Please note that, in an effort to increase the tractability of the overall benchmarking suite, a response to the CPU test case is optional. Any CPU results returned, whether obtained from a test system or from a projection, are valued. + +#### Baseline test case + +The baseline test case for GPUs should be run with `amr.n_cell=1024 1024 64` and `geometry.prob_hi=16384.0 16384.0 1024.0` + +The baseline test case for CPUs should be run with `amr.n_cell=512 512 64` and `geometry.prob_hi=8192.0 8192.0 1024.0`, which is 1/4th the problem size of the GPU case in terms of cell count. + +That the cell counts differ between CPU and GPU test cases is an intentional choice that reflects how AMR-Wind simulations are typically chosen to run on CPU or GPU. The CPU case represents the largest possible problem size that can be executed on the CPU nodes of the reference system without running out of memory, and likewise for the GPU case. GPUs are usually used to increase the problem size that be simulated with an "equivalent" amount of hardware nodes, moreso than directly increasing the time per timestep of an identical calculation to the CPU case. + +The computational cost of this benchmark scales approximately linearly with the number of cells in the simulation domain. I.e., on the same hardware, an otherwise identical simulation but with 4x the cell count would expect to run in approximately 4x the amount of time. + +For both the GPU and (optional) CPU baseline test cases, a strong scaling series of 1, 2, 4, and 8 nodes should be returned. + +#### (Optional) Optimized test case + +In addition to the permissive "optimized" case rules laid out under [Rules](#Rules), we allow for two types of additional tests to be submitted: + +1. The offeror may modify the simulation such that the number of cells in the x- and y-directions are increased to the maximum possible on a single node before running out of memory, then report a strong scaling series at this cell count. +2. The offeror may present a weak-scaling series where the number of cells at every node count is increased to the maximum possible before running out of memory. + +#1 represents a strong scaling series whose simulation size has been tuned to produce optimal performance on the offered hardware. #2 represents a common means through which AMR-Wind users take advantage of the HPC system (i.e., by direct increase of the problem size itself). + +For either case, please refer to the [Benchmark Case Description](#benchmark-case-description) section for instructions on how to increase the system size. +## Results to return The output from all the runs used to create the plot of the results from the Kestrel machine are provided [here](amr-wind-benchmark-kestrel-results) as a reference. The AMR-Wind-specific information should be provided in the Excel spreadsheet which includes the other benchmarks, in the AMR-Wind tab. From 8c1ab8e17607684e805f268c0f1c3b0034cf132e Mon Sep 17 00:00:00 2001 From: Olivia Hull <39199786+oahull0112@users.noreply.github.com> Date: Tue, 10 Mar 2026 10:28:15 -0600 Subject: [PATCH 15/20] Add Kestrel reference env to mdtest README --- mdtest/README.md | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/mdtest/README.md b/mdtest/README.md index c785761..f04dc61 100644 --- a/mdtest/README.md +++ b/mdtest/README.md @@ -46,6 +46,14 @@ It is important to note that the total number of ranks for a given run must be a We provide an example script `kestrel-mdtest-example-run-simple.sh` running mdtest on 16 nodes with a slurm scheduler. +Our example script was run with the following module environment on the reference HPC (Kestrel): +``` + 1) craype-x86-spr 5) libfabric/1.15.2.0 9) PrgEnv-gnu/8.5.0 + 2) gcc-native/12.1 6) craype-network-ofi 10) git/2.48.1 + 3) craype/2.7.30 7) cray-mpich/8.1.28 + 4) cray-dsmml/0.2.2 8) cray-libsci/23.12.5 +``` + ## Useful input flags Available options may be displayed with the "-h" option to mdtest. Useful options include @@ -74,3 +82,4 @@ In addition to the information requested in the General Benchmark instructions, + From 631483d2b12a36138047e33f5736980b6c6c2475 Mon Sep 17 00:00:00 2001 From: Olivia Hull <39199786+oahull0112@users.noreply.github.com> Date: Tue, 10 Mar 2026 10:29:24 -0600 Subject: [PATCH 16/20] Delete .DS_Store --- .DS_Store | Bin 6148 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 .DS_Store diff --git a/.DS_Store b/.DS_Store deleted file mode 100644 index 08265e256a7d1c47b248a7010d3c7a87aaaba340..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK%}N6?5Kh{vS&Gnug5V|KwPH)9wRlV!evk8A!gF%uKTL!RCiC#=U93&RB&pCZHj5RF()1FLf1cFe1k}!gM?gV-l=q~9H&>=oz3>^jdrst8|~J- zDrZN{!>X*;TJ8DV5!-tQ#}~cF_$g5@hEoodYuU7z!z(DCB|ZD2Bv#2ijOFop93e44 z3=jjvz=|?p4+K$O(fX-uVt^Ry()=Fr1&`>ZgLj?r%g-ZY!xR2~;r}0bF aA Date: Tue, 10 Mar 2026 15:56:51 -0600 Subject: [PATCH 17/20] Remove large benchmark, rename xlarge benchmark, readme updates --- LAMMPS/README.md | 28 +-- LAMMPS/large/NLR-results/accel-16gpus.out | 191 ------------------ LAMMPS/large/NLR-results/accel-4gpus.out | 191 ------------------ LAMMPS/large/NLR-results/accel-8gpus.out | 191 ------------------ LAMMPS/large/NLR-results/std-1nodes.out | 133 ------------ LAMMPS/large/NLR-results/std-2nodes.out | 133 ------------ LAMMPS/large/NLR-results/std-4nodes.out | 98 ++++----- .../NLR-results/std-8nodes.out | 4 +- LAMMPS/large/lammps.in | 4 +- LAMMPS/summarize_nlr_results.sh | 4 +- LAMMPS/xlarge/NLR-results/std-4nodes.out | 133 ------------ LAMMPS/xlarge/lammps.in | 26 --- 12 files changed, 69 insertions(+), 1067 deletions(-) delete mode 100644 LAMMPS/large/NLR-results/accel-16gpus.out delete mode 100644 LAMMPS/large/NLR-results/accel-4gpus.out delete mode 100644 LAMMPS/large/NLR-results/accel-8gpus.out delete mode 100644 LAMMPS/large/NLR-results/std-1nodes.out delete mode 100644 LAMMPS/large/NLR-results/std-2nodes.out rename LAMMPS/{xlarge => large}/NLR-results/std-8nodes.out (97%) delete mode 100644 LAMMPS/xlarge/NLR-results/std-4nodes.out delete mode 100644 LAMMPS/xlarge/lammps.in diff --git a/LAMMPS/README.md b/LAMMPS/README.md index 703c7a6..02dd525 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -7,9 +7,11 @@ This benchmark was generated using LAMMPS version 22-Jul-2025. The source code f This benchmark performs short simulations of a 35% LiCl solution pre-equlibrated to 300 K and 1 atm with about 0.75 million atoms in a cubic cell, ~20 nm on a side. We supply a LAMMPS parameter file `data.begin.bz2`. This compressed file must be uncompressed before any test runs, for example using `bunzip2 data.begin.bz2`. It contains coordinates and velocities of the atoms. -There are 4 benchmark sizes: small, medium, large, and xlarge. The medium, large, and xlarge sizes are generated programatically via the LAMMPS `replicate` input flag in each respective input file, while the small benchmark uses the structure 'as-is' in the `data.begin` file. The medium size replicates data.begin into a 2x2x2 supercell, the large a 4x4x4, and the xlarge a 8x8x8. Each benchmark size is locatd in a separate directory with its own `lammps.in` file read by the `lmp` executable. +There are 3 benchmark sizes: small, medium, and large. The medium and large sizes are generated programatically via the LAMMPS `replicate` input flag in each respective input file, while the small benchmark uses the structure 'as-is' in the `data.begin` file. The medium size replicates data.begin into a 2x2x2 supercell and the large a 8x8x8. Each benchmark size is locatd in a separate directory with its own `lammps.in` file read by the `lmp` executable. -For time performance benchmarks, only the medium and xlarge benchmarks are required in the response. The other sizes are only provided for debugging/testing and optional responses. Each size benchmark runs for a specified number of timesteps, printing thermodynamic logging information 10 times along the trajectory. The only value in the input file that can be modified is the thermo_print tag, which may only be increased if a longer trajectory would better showcase the Offeror's system/performance. The total timesteps were selected such that all benchmarks ran in under ~10 minutes on NLR's Kestrel machine using the fewest resources that can hold the system in memory. +For time performance benchmarks, only the medium and large benchmarks are required in the response. The small size is only provided for debugging/testing and optional responses. + +The benchmarks' timestep is all 1 fs. Thermodynamic summary quantities, such as the total system energy, are evaluated every $T$ timesteps, where $T$ is specified by the thermo_print LAMMPS input tag. The total number of timesteps each benchmark runs for is 10\*$T$ so that the number of thermodynamic evaluations is consistent among all jobs. The total number of timesteps taken in each benchmark can thus be increased by increasing $T$. $T$ is the only value in the LAMMPS input files that can be modified by the Offeror, and may only be increased if a longer trajectory would better showcase the Offeror's system/performance. $T$ was selected such that all benchmarks ran in under ~10 minutes on NLR's Kestrel machine using the fewest resources that can hold each benchmark in memory. For the correctness validation part of the response, we only require 2 short medium benchmark runs, 1 for a Standard node and 1 for an Accelerated node. See the section below for further details and requirements. A directory with reference results and a validation script are provided in the `medium-validation` directory. @@ -19,17 +21,21 @@ How to Build ------------ Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used for all tests in the reporting spreadsheet. -LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package with the default precision. If the Offeror's chip doesn't support these packages, please contact NLR as soon as possible to discuss possiblilties for using another package. All benchmarks should be run using FP64. +LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package. All benchmarks should be run using FP64 for baseline, ported, or optimized submissions. How to Run ---------- -The "As-is" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, `OMP_NUM_THREADS=1`. +For all runs, use MPI ranks and threads (where applicable for optional openMP runs) such that the total number of cores used (ranks × threads) is at least 75% of the physical cores per node. The "# cores" reported should reflect the number of physical CPU cores hosting independent threads of execution. + +The "Baseline (as-is)" benchmark must be run on Standard and Accelerated nodes with no OpenMP parallization, that is, `OMP_NUM_THREADS=1`. + +For "Optimized" runs only, the Offeror is allowed to vary the number of MPI ranks per node to find a more optimal value. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node. -The medium and large benchmarks should be run on N, 2N, 4N, etc... nodes, where N is the smallest number of nodes/devices that can hold the benchmark in memory. The maximum number of nodes in the series should be the maximum number of nodes available to the Offeror for testing. The Offeror may optionally specify `Out of Memory` in the reporting spreadsheet for small node counts if the benchmarks fail due to memory constraints. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node and in this case, the Offeror may be able improve performance by varying the number of MPI ranks per node to find a more optimal value. The "# cores" reported should reflect the number of physical CPU cores hosting independent threads of execution. +The medium benchmark should be run on 1, 2, 4, and 8 nodes (or devicesj), provided those resources are available to the Offeror. The large benchmark is intended to test multi-node performance. Therefore, large benchmar jobs should be run on N, 2N, and 4N nodes (or devices), where the smallest number of resources is chosen by the Offeror such that the 2N and 4N jobs are run on at least 2 standard or accelerated nodes. How to Validate --------------- -Molecular dynamics simulations involve solving coupled partial differential equations and are thus Lyapunov unstable. As such, exact numerical reproducibility is challenging and not practical. Differences among systems can be redcued however by running using the same number of processors. In recognition of this, we are requesting validation only on two specific runs specifically targeted at validation. The performance results from these validation runs are not to be entered into the reporting sheet. The two runs should both use the `medium-validation/lammps.in`, with 64 MPI ranks, and `OMP_NUM_THREADS=1`. One should be run on a Standard node and one should be run on an Accelerated node. Sample Slurm scripts are provided in `medium-validation` directory. +Molecular dynamics simulations involve solving coupled partial differential equations and are thus Lyapunov unstable. As such, exact numerical reproducibility is challenging and not practical. Differences among systems can be reduced however by running using the same number of processors. In recognition of this, we are requesting validation only on two specific runs specifically targeted at validation. The performance results from these validation runs are not to be entered into the reporting sheet. The two runs should both use the `medium-validation/lammps.in`, with 64 MPI ranks, and `OMP_NUM_THREADS=1`. One should be run on a Standard node and one should be run on an Accelerated node. Sample Slurm scripts are provided in `medium-validation` directory. A script named `validate.py` is provided to validate system temperature and total energy data from the output of each of these runs against those obtained by NLR. The Offeror should run this script with the first argument as the path to the output file of a validation run, and the second argument the path to the provided directory `NLR_results` containing reference data. The general usage when running the script from the `medium-validation` directory is: @@ -65,11 +71,8 @@ A summary of NLR's standard node results is shown below. These results were gene | Medium | 96 | 1500 | 512.447 | 96.0 | 2.927 | 0.3416 | | Medium | 192 | 1500 | 266.000 | 97.4 | 5.639 | 0.1773 | | Medium | 384 | 1500 | 137.532 | 97.8 | 10.907 | 0.0917 | -| Large | 96 | 200 | 561.041 | 97.7 | 0.356 | 2.8090 | -| Large | 192 | 200 | 278.001 | 98.2 | 0.719 | 1.3908 | -| Large | 384 | 200 | 135.569 | 98.3 | 1.475 | 0.6780 | -| Xlarge | 384 | 100 | 578.232 | 98.6 | 0.173 | 5.7803 | -| Xlarge | 768 | 100 | 307.673 | 98.8 | 0.325 | 3.0769 | +| Large | 384 | 100 | 578.232 | 98.6 | 0.173 | 5.7803 | +| Large | 768 | 100 | 307.673 | 98.8 | 0.325 | 3.0769 | A summary of NLR's accelerated node results is shown below. These results were generated using dual socket nodes with AMD Genoa CPU and four NVIDIA H100 SXM GPUs with 80 GB memory using 32 MPI tasks per node and all GPUs on each node and `OMP_NUM_THREADS=1`. Therefore, the number of GPUs used for each calculation can be found by dividing the MPItasks column by 32 and multiplying by 4. @@ -79,9 +82,6 @@ A summary of NLR's accelerated node results is shown below. These results were g | Small | 64 | 2500 | 27.442 | 92.5 | 91.101 | 0.0110 | | Medium | 32 | 1500 | 123.490 | 86.4 | 12.147 | 0.0823 | | Medium | 64 | 1500 | 68.617 | 89.5 | 21.861 | 0.0457 | -| Large | 32 | 200 | 141.742 | 93.8 | 1.411 | 0.7087 | -| Large | 64 | 200 | 67.952 | 93.9 | 2.943 | 0.3398 | -| Large | 128 | 200 | 37.309 | 94.9 | 5.361 | 0.1865 | ## What Must be Returned In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File Response. diff --git a/LAMMPS/large/NLR-results/accel-16gpus.out b/LAMMPS/large/NLR-results/accel-16gpus.out deleted file mode 100644 index a9d77b1..0000000 --- a/LAMMPS/large/NLR-results/accel-16gpus.out +++ /dev/null @@ -1,191 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -package gpu 4 -variable run_name string "Large NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Large NLR LAMMPS benchmark --- - -variable thermo_print equal 20 -variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 8 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 8 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.012 seconds - read_data CPU = 4.652 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) - 4 by 4 by 8 MPI processor grid - 47616000 atoms - 41472000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.418 seconds - replicate CPU = 1.329 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 20 -thermo_modify flush yes -run ${total_step} -run 200 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 - -@Article{Brown11, - author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2011, - volume = 182, - pages = {898--911}, - doi = {10.1016/j.cpc.2010.12.021} -} - -@Article{Brown12, - author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2012, - volume = 183, - doi = {10.1016/j.cpc.2011.10.012}, - pages = {449--459} -} - -@Article{Brown13, - author = {W. M. Brown and Y. Masako}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2013, - volume = 184, - pages = {2785--2793}, - doi = {10.1016/j.cpc.2013.08.002}, -} - -@Article{Trung15, - author = {T. D. Nguyen and S. J. Plimpton}, - title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, - journal = {Comput.\ Mater.\ Sci.}, - year = 2015, - doi = {10.1016/j.commatsci.2014.10.068}, - volume = 100, - pages = {173--180} -} - -@Article{Trung17, - author = {T. D. Nguyen}, - title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel - Molecular Dynamics Simulations}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2017, - doi = {10.1016/j.cpc.2016.10.020}, - volume = 212, - pages = {113--122} -} - -@inproceedings{Nikolskiy19, - author = {V. Nikolskiy and V. Stegailov}, - title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, - booktitle = {Proceedings of the International Conference on Parallel - Computing (ParCo 2019), Prague, Czech Republic}, - doi = {10.3233/APC200086}, - year = 2019 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 405 405 405 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 652593 537030 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Per MPI rank memory allocation (min/avg/max) = 327.6 | 328.6 | 330.1 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 - 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 - 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 - 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937577 - 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.9755377 - 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.39394 - 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744254 - 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5229174 - 160 299.98536 -7.7845007e+08 17268136 -7.1860374e+08 -50.677398 - 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.410117 - 200 299.55542 -7.7834135e+08 17220432 -7.1860375e+08 -38.654908 -Loop time of 37.3094 on 128 procs for 200 steps with 47616000 atoms - -Performance: 0.463 ns/day, 51.819 hours/ns, 5.361 timesteps/s, 255.249 Matom-step/s -94.9% CPU use with 128 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.1434 | 1.4081 | 2.083 | 13.8 | 3.77 -Bond | 1.2911 | 1.5444 | 2.1286 | 16.7 | 4.14 -Kspace | 29.232 | 30.391 | 30.941 | 6.3 | 81.46 -Neigh | 0.011473 | 0.017776 | 0.023785 | 2.3 | 0.05 -Comm | 1.9886 | 2.6814 | 3.212 | 14.6 | 7.19 -Output | 0.017305 | 0.044981 | 0.059226 | 4.1 | 0.12 -Modify | 0.44075 | 0.68363 | 1.0939 | 15.6 | 1.83 -Other | | 0.5379 | | | 1.44 - -Nlocal: 372000 ave 372344 max 371653 min -Histogram: 64 0 0 0 0 0 0 0 0 64 -Nghost: 196664 ave 196734 max 196594 min -Histogram: 36 27 1 0 0 0 0 0 20 44 -Neighs: 0 ave 0 max 0 min -Histogram: 128 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 -Dangerous builds = 0 - - -Total wall time: 0:01:01 diff --git a/LAMMPS/large/NLR-results/accel-4gpus.out b/LAMMPS/large/NLR-results/accel-4gpus.out deleted file mode 100644 index 553b6e3..0000000 --- a/LAMMPS/large/NLR-results/accel-4gpus.out +++ /dev/null @@ -1,191 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -package gpu 4 -variable run_name string "Large NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Large NLR LAMMPS benchmark --- - -variable thermo_print equal 20 -variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 2 by 4 by 4 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 2 by 4 by 4 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.012 seconds - read_data CPU = 5.016 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) - 2 by 4 by 4 MPI processor grid - 47616000 atoms - 41472000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 1.485 seconds - replicate CPU = 2.614 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 20 -thermo_modify flush yes -run ${total_step} -run 200 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 - -@Article{Brown11, - author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2011, - volume = 182, - pages = {898--911}, - doi = {10.1016/j.cpc.2010.12.021} -} - -@Article{Brown12, - author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2012, - volume = 183, - doi = {10.1016/j.cpc.2011.10.012}, - pages = {449--459} -} - -@Article{Brown13, - author = {W. M. Brown and Y. Masako}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2013, - volume = 184, - pages = {2785--2793}, - doi = {10.1016/j.cpc.2013.08.002}, -} - -@Article{Trung15, - author = {T. D. Nguyen and S. J. Plimpton}, - title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, - journal = {Comput.\ Mater.\ Sci.}, - year = 2015, - doi = {10.1016/j.commatsci.2014.10.068}, - volume = 100, - pages = {173--180} -} - -@Article{Trung17, - author = {T. D. Nguyen}, - title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel - Molecular Dynamics Simulations}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2017, - doi = {10.1016/j.cpc.2016.10.020}, - volume = 212, - pages = {113--122} -} - -@inproceedings{Nikolskiy19, - author = {V. Nikolskiy and V. Stegailov}, - title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, - booktitle = {Proceedings of the International Conference on Parallel - Computing (ParCo 2019), Prague, Czech Republic}, - doi = {10.3233/APC200086}, - year = 2019 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 405 405 405 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 2381392 2112012 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Per MPI rank memory allocation (min/avg/max) = 1153 | 1155 | 1157 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 - 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 - 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 - 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937573 - 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.975518 - 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.393944 - 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744196 - 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5230393 - 160 299.98536 -7.7845007e+08 17268137 -7.1860374e+08 -50.677553 - 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.410375 - 200 299.55541 -7.7834136e+08 17220432 -7.1860375e+08 -38.655416 -Loop time of 141.742 on 32 procs for 200 steps with 47616000 atoms - -Performance: 0.122 ns/day, 196.864 hours/ns, 1.411 timesteps/s, 67.187 Matom-step/s -93.8% CPU use with 32 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.5073 | 6.2051 | 6.7672 | 10.8 | 4.38 -Bond | 5.8553 | 6.3799 | 8.5971 | 32.2 | 4.50 -Kspace | 116.91 | 119.66 | 120.25 | 8.2 | 84.42 -Neigh | 0.052629 | 0.08199 | 0.11125 | 5.3 | 0.06 -Comm | 4.9394 | 5.3707 | 5.9203 | 9.7 | 3.79 -Output | 0.051965 | 0.082069 | 0.13026 | 5.3 | 0.06 -Modify | 2.6065 | 3.0095 | 3.4578 | 10.8 | 2.12 -Other | | 0.9544 | | | 0.67 - -Nlocal: 1.488e+06 ave 1.48801e+06 max 1.48799e+06 min -Histogram: 1 2 3 5 3 4 5 5 2 2 -Nghost: 467934 ave 467966 max 467915 min -Histogram: 5 4 5 4 4 3 3 3 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 32 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 -Dangerous builds = 0 - - -Total wall time: 0:03:17 diff --git a/LAMMPS/large/NLR-results/accel-8gpus.out b/LAMMPS/large/NLR-results/accel-8gpus.out deleted file mode 100644 index dbaea47..0000000 --- a/LAMMPS/large/NLR-results/accel-8gpus.out +++ /dev/null @@ -1,191 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -package gpu 4 -variable run_name string "Large NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Large NLR LAMMPS benchmark --- - -variable thermo_print equal 20 -variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 4 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 4 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.012 seconds - read_data CPU = 4.738 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) - 4 by 4 by 4 MPI processor grid - 47616000 atoms - 41472000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.775 seconds - replicate CPU = 1.731 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 20 -thermo_modify flush yes -run ${total_step} -run 200 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 - -@Article{Brown11, - author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2011, - volume = 182, - pages = {898--911}, - doi = {10.1016/j.cpc.2010.12.021} -} - -@Article{Brown12, - author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2012, - volume = 183, - doi = {10.1016/j.cpc.2011.10.012}, - pages = {449--459} -} - -@Article{Brown13, - author = {W. M. Brown and Y. Masako}, - title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2013, - volume = 184, - pages = {2785--2793}, - doi = {10.1016/j.cpc.2013.08.002}, -} - -@Article{Trung15, - author = {T. D. Nguyen and S. J. Plimpton}, - title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems}, - journal = {Comput.\ Mater.\ Sci.}, - year = 2015, - doi = {10.1016/j.commatsci.2014.10.068}, - volume = 100, - pages = {173--180} -} - -@Article{Trung17, - author = {T. D. Nguyen}, - title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel - Molecular Dynamics Simulations}, - journal = {Comput.\ Phys.\ Commun.}, - year = 2017, - doi = {10.1016/j.cpc.2016.10.020}, - volume = 212, - pages = {113--122} -} - -@inproceedings{Nikolskiy19, - author = {V. Nikolskiy and V. Stegailov}, - title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}}, - booktitle = {Proceedings of the International Conference on Parallel - Computing (ParCo 2019), Prague, Czech Republic}, - doi = {10.3233/APC200086}, - year = 2019 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 405 405 405 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 1225043 1061208 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Per MPI rank memory allocation (min/avg/max) = 596.1 | 597.4 | 599 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826904e+08 17099196 -7.1860465e+08 41.718599 - 20 299.736 -7.782975e+08 17151222 -7.1860348e+08 -20.100712 - 40 299.85874 -7.7840793e+08 17244885 -7.1860282e+08 -78.819143 - 60 299.89799 -7.7829517e+08 17124704 -7.1860467e+08 2.3937573 - 80 299.8569 -7.7830767e+08 17143666 -7.1860404e+08 -8.9755263 - 100 299.87717 -7.7843313e+08 17266753 -7.1860354e+08 -49.393944 - 120 299.66747 -7.7826181e+08 17125748 -7.1860299e+08 38.744184 - 140 299.89708 -7.7833672e+08 17166792 -7.1860426e+08 1.5229776 - 160 299.98536 -7.7845007e+08 17268137 -7.1860374e+08 -50.6774 - 180 300.02574 -7.78325e+08 17136695 -7.1860438e+08 -12.409998 - 200 299.55541 -7.7834136e+08 17220432 -7.1860375e+08 -38.655606 -Loop time of 67.9518 on 64 procs for 200 steps with 47616000 atoms - -Performance: 0.254 ns/day, 94.377 hours/ns, 2.943 timesteps/s, 140.146 Matom-step/s -93.9% CPU use with 64 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.5642 | 2.9212 | 3.2791 | 9.8 | 4.30 -Bond | 3.0253 | 3.2487 | 4.5416 | 20.3 | 4.78 -Kspace | 54.797 | 56.257 | 56.594 | 5.5 | 82.79 -Neigh | 0.027154 | 0.041496 | 0.056218 | 3.3 | 0.06 -Comm | 2.9994 | 3.344 | 3.7138 | 8.6 | 4.92 -Output | 0.02942 | 0.048178 | 0.065635 | 4.1 | 0.07 -Modify | 1.1007 | 1.4157 | 1.6877 | 11.7 | 2.08 -Other | | 0.6759 | | | 0.99 - -Nlocal: 744000 ave 744008 max 743992 min -Histogram: 3 5 5 11 6 10 12 6 3 3 -Nghost: 287055 ave 287072 max 287038 min -Histogram: 1 5 9 11 7 13 5 9 1 3 -Neighs: 0 ave 0 max 0 min -Histogram: 64 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 -Dangerous builds = 0 - - -Total wall time: 0:01:33 diff --git a/LAMMPS/large/NLR-results/std-1nodes.out b/LAMMPS/large/NLR-results/std-1nodes.out deleted file mode 100644 index 2ed35ed..0000000 --- a/LAMMPS/large/NLR-results/std-1nodes.out +++ /dev/null @@ -1,133 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -variable run_name string "Large NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Large NLR LAMMPS benchmark --- - -variable thermo_print equal 20 -variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 6 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 4 by 4 by 6 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.027 seconds - read_data CPU = 5.694 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) - 4 by 4 by 6 MPI processor grid - 47616000 atoms - 41472000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.471 seconds - replicate CPU = 1.609 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 20 -thermo_modify flush yes -run ${total_step} -run 200 -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 405 405 405 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 835777 707472 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 140 140 140 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 980.9 | 983.5 | 985.4 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 - 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 - 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 - 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856862 - 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841202 - 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 - 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734729 - 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.5126851 - 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683443 - 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412455 - 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662152 -Loop time of 561.041 on 96 procs for 200 steps with 47616000 atoms - -Performance: 0.031 ns/day, 779.224 hours/ns, 0.356 timesteps/s, 16.974 Matom-step/s -97.7% CPU use with 96 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 321.06 | 327.86 | 339.99 | 26.9 | 58.44 -Bond | 2.0214 | 2.6023 | 3.2473 | 17.1 | 0.46 -Kspace | 154.05 | 166.45 | 174.01 | 37.7 | 29.67 -Neigh | 48.521 | 48.689 | 48.788 | 1.0 | 8.68 -Comm | 5.2188 | 7.2601 | 8.7378 | 26.9 | 1.29 -Output | 0.080532 | 0.11372 | 0.15204 | 4.5 | 0.02 -Modify | 4.5014 | 6.1116 | 7.4785 | 25.3 | 1.09 -Other | | 1.952 | | | 0.35 - -Nlocal: 496000 ave 496305 max 495601 min -Histogram: 32 0 0 0 0 0 9 23 0 32 -Nghost: 226852 ave 227106 max 226647 min -Histogram: 32 0 0 32 0 0 0 0 0 32 -Neighs: 1.46933e+08 ave 1.4728e+08 max 1.46556e+08 min -Histogram: 6 6 14 10 12 8 9 13 10 8 - -Total # of neighbors = 1.4105579e+10 -Ave neighs/atom = 296.23611 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 -Dangerous builds = 0 - - -Total wall time: 0:09:37 diff --git a/LAMMPS/large/NLR-results/std-2nodes.out b/LAMMPS/large/NLR-results/std-2nodes.out deleted file mode 100644 index 346284b..0000000 --- a/LAMMPS/large/NLR-results/std-2nodes.out +++ /dev/null @@ -1,133 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -variable run_name string "Large NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Large NLR LAMMPS benchmark --- - -variable thermo_print equal 20 -variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 6 by 4 by 8 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 6 by 4 by 8 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.075 seconds - read_data CPU = 5.439 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) - 6 by 4 by 8 MPI processor grid - 47616000 atoms - 41472000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.404 seconds - replicate CPU = 1.626 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 20 -thermo_modify flush yes -run ${total_step} -run 200 -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 405 405 405 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 445227 358020 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 140 140 140 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 508.2 | 510.2 | 512.3 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 - 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 - 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 - 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856861 - 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841203 - 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 - 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734726 - 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.512687 - 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683441 - 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412443 - 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662159 -Loop time of 278.001 on 192 procs for 200 steps with 47616000 atoms - -Performance: 0.062 ns/day, 386.113 hours/ns, 0.719 timesteps/s, 34.256 Matom-step/s -98.2% CPU use with 192 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 159.4 | 164.27 | 172.61 | 22.4 | 59.09 -Bond | 1.0291 | 1.4406 | 1.879 | 15.2 | 0.52 -Kspace | 71.378 | 79.786 | 84.912 | 31.8 | 28.70 -Neigh | 24.651 | 24.783 | 24.856 | 0.8 | 8.91 -Comm | 3.0804 | 3.7721 | 4.4549 | 11.9 | 1.36 -Output | 0.039559 | 0.054984 | 0.072167 | 3.0 | 0.02 -Modify | 2.1534 | 2.8017 | 3.5921 | 18.1 | 1.01 -Other | | 1.091 | | | 0.39 - -Nlocal: 248000 ave 248426 max 247602 min -Histogram: 64 0 0 0 0 64 31 1 0 32 -Nghost: 150785 ave 151028 max 150371 min -Histogram: 32 0 0 32 0 0 0 41 31 56 -Neighs: 7.34666e+07 ave 7.39069e+07 max 7.29916e+07 min -Histogram: 8 16 22 29 17 18 24 23 24 11 - -Total # of neighbors = 1.4105579e+10 -Ave neighs/atom = 296.23611 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 -Dangerous builds = 0 - - -Total wall time: 0:04:50 diff --git a/LAMMPS/large/NLR-results/std-4nodes.out b/LAMMPS/large/NLR-results/std-4nodes.out index fd31f69..24bd7f7 100644 --- a/LAMMPS/large/NLR-results/std-4nodes.out +++ b/LAMMPS/large/NLR-results/std-4nodes.out @@ -4,9 +4,9 @@ variable run_name string "Large NLR LAMMPS benchmark" print "--- Starting run: ${run_name} ---" --- Starting run: Large NLR LAMMPS benchmark --- -variable thermo_print equal 20 +variable thermo_print equal 10 variable total_step equal ${thermo_print}*10 -variable total_step equal 20*10 +variable total_step equal 10*10 units real boundary p p p @@ -40,14 +40,14 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.093 seconds - read_data CPU = 5.281 seconds -replicate 4 4 4 -Replication is creating a 4x4x4 = 64 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (834.45606 834.45606 834.45606) + special bonds CPU = 0.149 seconds + read_data CPU = 5.385 seconds +replicate 8 8 8 +Replication is creating a 8x8x8 = 512 times larger system... + orthogonal box = (0.049808341 0.049808341 0.049808341) to (1668.8623 1668.8623 1668.8623) 6 by 8 by 8 MPI processor grid - 47616000 atoms - 41472000 bonds + 380928000 atoms + 331776000 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -55,79 +55,79 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.248 seconds - replicate CPU = 1.536 seconds + special bonds CPU = 1.589 seconds + replicate CPU = 6.375 seconds fix microcanonical all nve timestep 1 thermo ${thermo_print} -thermo 20 +thermo 10 thermo_modify flush yes run ${total_step} -run 200 +run 100 PPPM initialization ... using 12-bit tables for long-range coulomb G vector (1/distance) = 0.25839024 - grid = 405 405 405 + grid = 810 810 810 stencil order = 5 estimated absolute RMS force accuracy = 0.046279783 estimated relative force accuracy = 0.00013937019 using double precision FFTW3 - 3d grid and FFT values/proc = 237177 179010 + 3d grid and FFT values/proc = 1602860 1404540 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6, bins = 140 140 140 + binsize = 6, bins = 279 279 279 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 263.5 | 264.9 | 266.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 1903 | 1907 | 1910 Mbytes Step Temp E_pair E_mol TotEng Press - 0 299.89374 -7.7826963e+08 17099196 -7.1860524e+08 41.697847 - 20 299.73603 -7.782981e+08 17151228 -7.1860406e+08 -20.12323 - 40 299.85878 -7.7840853e+08 17244891 -7.1860341e+08 -78.834537 - 60 299.89804 -7.7829577e+08 17124705 -7.1860526e+08 2.3856861 - 80 299.85695 -7.7830827e+08 17143673 -7.1860463e+08 -8.9841202 - 100 299.87722 -7.7843374e+08 17266761 -7.1860413e+08 -49.401294 - 120 299.66753 -7.7826242e+08 17125752 -7.1860358e+08 38.734726 - 140 299.89715 -7.7833732e+08 17166798 -7.1860485e+08 1.5126871 - 160 299.98542 -7.7845068e+08 17268145 -7.1860433e+08 -50.683443 - 180 300.02578 -7.783256e+08 17136698 -7.1860497e+08 -12.412438 - 200 299.55555 -7.7834196e+08 17220436 -7.1860434e+08 -38.662151 -Loop time of 135.569 on 384 procs for 200 steps with 47616000 atoms + 0 299.89373 -6.226157e+09 1.3679357e+08 -5.7488419e+09 41.697847 + 10 299.60592 -6.2268986e+09 1.3787604e+08 -5.7488278e+09 -35.421233 + 20 299.73603 -6.2263848e+09 1.3720982e+08 -5.7488325e+09 -20.12323 + 30 300.22023 -6.2266836e+09 1.3694909e+08 -5.7488422e+09 -35.176379 + 40 299.85878 -6.2272682e+09 1.3795913e+08 -5.7488272e+09 -78.834538 + 50 299.69013 -6.2262793e+09 1.3715548e+08 -5.7488335e+09 -10.93436 + 60 299.89803 -6.2263661e+09 1.3699764e+08 -5.7488421e+09 2.3856863 + 70 299.88454 -6.2273746e+09 1.3802643e+08 -5.748837e+09 -55.082778 + 80 299.85695 -6.2264662e+09 1.3714938e+08 -5.748837e+09 -8.9841189 + 90 300.09041 -6.2267141e+09 1.3713229e+08 -5.7488369e+09 -3.5354204 + 100 299.87722 -6.2274699e+09 1.3813409e+08 -5.748833e+09 -49.401291 +Loop time of 578.232 on 384 procs for 100 steps with 380928000 atoms -Performance: 0.127 ns/day, 188.290 hours/ns, 1.475 timesteps/s, 70.246 Matom-step/s -98.3% CPU use with 384 MPI tasks x 1 OpenMP threads +Performance: 0.015 ns/day, 1606.200 hours/ns, 0.173 timesteps/s, 65.878 Matom-step/s +98.6% CPU use with 384 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 80.11 | 82.723 | 88.326 | 15.3 | 61.02 -Bond | 0.45115 | 0.70101 | 0.93395 | 11.6 | 0.52 -Kspace | 29.986 | 35.659 | 38.39 | 23.6 | 26.30 -Neigh | 12.296 | 12.356 | 12.391 | 0.5 | 9.11 -Comm | 1.6616 | 2.2082 | 2.5709 | 10.0 | 1.63 -Output | 0.020683 | 0.029146 | 0.043 | 2.5 | 0.02 -Modify | 0.79546 | 1.3192 | 1.8352 | 15.6 | 0.97 -Other | | 0.5735 | | | 0.42 +Pair | 317.05 | 327.07 | 339.97 | 27.6 | 56.56 +Bond | 1.7694 | 2.5166 | 3.1907 | 18.1 | 0.44 +Kspace | 176.63 | 188.68 | 199.58 | 35.1 | 32.63 +Neigh | 44.477 | 44.694 | 44.793 | 1.1 | 7.73 +Comm | 5.1824 | 7.6844 | 9.8597 | 31.7 | 1.33 +Output | 0.19491 | 0.30653 | 0.43324 | 8.0 | 0.05 +Modify | 3.6715 | 5.4268 | 6.9983 | 25.6 | 0.94 +Other | | 1.857 | | | 0.32 -Nlocal: 124000 ave 124236 max 123618 min -Histogram: 32 0 32 32 0 62 95 3 32 96 -Nghost: 95950.2 ave 96176 max 95720 min -Histogram: 64 0 9 84 35 17 78 32 33 32 -Neighs: 3.67333e+07 ave 3.69941e+07 max 3.63951e+07 min -Histogram: 6 15 28 48 48 67 52 56 44 20 +Nlocal: 992000 ave 992195 max 991623 min +Histogram: 128 0 0 0 0 0 0 0 0 256 +Nghost: 347487 ave 347739 max 347281 min +Histogram: 128 0 0 128 0 0 0 0 0 128 +Neighs: 2.93864e+08 ave 2.94649e+08 max 2.93064e+08 min +Histogram: 16 40 40 48 48 48 40 56 24 24 -Total # of neighbors = 1.4105579e+10 -Ave neighs/atom = 296.23611 +Total # of neighbors = 1.1284393e+11 +Ave neighs/atom = 296.23428 Ave special neighs/atom = 1.7419355 -Neighbor list builds = 15 +Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:02:25 +Total wall time: 0:10:08 diff --git a/LAMMPS/xlarge/NLR-results/std-8nodes.out b/LAMMPS/large/NLR-results/std-8nodes.out similarity index 97% rename from LAMMPS/xlarge/NLR-results/std-8nodes.out rename to LAMMPS/large/NLR-results/std-8nodes.out index 47a04f4..9f40c47 100644 --- a/LAMMPS/xlarge/NLR-results/std-8nodes.out +++ b/LAMMPS/large/NLR-results/std-8nodes.out @@ -1,8 +1,8 @@ LAMMPS (22 Jul 2025 - Update 1) using 1 OpenMP thread(s) per MPI task -variable run_name string "Xlarge NLR LAMMPS benchmark" +variable run_name string "Large NLR LAMMPS benchmark" print "--- Starting run: ${run_name} ---" ---- Starting run: Xlarge NLR LAMMPS benchmark --- +--- Starting run: Large NLR LAMMPS benchmark --- variable thermo_print equal 10 variable total_step equal ${thermo_print}*10 diff --git a/LAMMPS/large/lammps.in b/LAMMPS/large/lammps.in index d39c25c..f0878f0 100644 --- a/LAMMPS/large/lammps.in +++ b/LAMMPS/large/lammps.in @@ -1,7 +1,7 @@ variable run_name string "Large NLR LAMMPS benchmark" print "--- Starting run: ${run_name} ---" -variable thermo_print equal 20 +variable thermo_print equal 10 variable total_step equal ${thermo_print}*10 units real @@ -16,7 +16,7 @@ pair_style lj/cut/coul/long 10.0 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data ../data.begin -replicate 4 4 4 +replicate 8 8 8 fix microcanonical all nve timestep 1 thermo ${thermo_print} diff --git a/LAMMPS/summarize_nlr_results.sh b/LAMMPS/summarize_nlr_results.sh index 78df325..6b3076e 100755 --- a/LAMMPS/summarize_nlr_results.sh +++ b/LAMMPS/summarize_nlr_results.sh @@ -3,8 +3,8 @@ # Commands that gather all NLR results from the sample output files # First print the standard node results -./collect-perf-results.py small/NLR-results/std-1nodes.out small/NLR-results/std-2nodes.out small/NLR-results/std-4nodes.out medium/NLR-results/std-1nodes.out medium/NLR-results/std-2nodes.out medium/NLR-results/std-4nodes.out large/NLR-results/std-1nodes.out large/NLR-results/std-2nodes.out large/NLR-results/std-4nodes.out xlarge/NLR-results/std-4nodes.out xlarge/NLR-results/std-8nodes.out +./collect-perf-results.py small/NLR-results/std-1nodes.out small/NLR-results/std-2nodes.out small/NLR-results/std-4nodes.out medium/NLR-results/std-1nodes.out medium/NLR-results/std-2nodes.out medium/NLR-results/std-4nodes.out large/NLR-results/std-4nodes.out large/NLR-results/std-8nodes.out # Next print the accelerated node results -./collect-perf-results.py small/NLR-results/accel-4gpus.out small/NLR-results/accel-8gpus.out medium/NLR-results/accel-4gpus.out medium/NLR-results/accel-8gpus.out large/NLR-results/accel-4gpus.out large/NLR-results/accel-8gpus.out large/NLR-results/accel-16gpus.out +./collect-perf-results.py small/NLR-results/accel-4gpus.out small/NLR-results/accel-8gpus.out medium/NLR-results/accel-4gpus.out medium/NLR-results/accel-8gpus.out diff --git a/LAMMPS/xlarge/NLR-results/std-4nodes.out b/LAMMPS/xlarge/NLR-results/std-4nodes.out deleted file mode 100644 index 3672233..0000000 --- a/LAMMPS/xlarge/NLR-results/std-4nodes.out +++ /dev/null @@ -1,133 +0,0 @@ -LAMMPS (22 Jul 2025 - Update 1) - using 1 OpenMP thread(s) per MPI task -variable run_name string "Xlarge NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" ---- Starting run: Xlarge NLR LAMMPS benchmark --- - -variable thermo_print equal 10 -variable total_step equal ${thermo_print}*10 -variable total_step equal 10*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -Reading data file ... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 6 by 8 by 8 MPI processor grid - reading atoms ... - 744000 atoms - reading velocities ... - 744000 velocities - scanning bonds ... - 2 = max bonds/atom - orthogonal box = (0.049808341 0.049808341 0.049808341) to (208.65137 208.65137 208.65137) - 6 by 8 by 8 MPI processor grid - reading bonds ... - 648000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.149 seconds - read_data CPU = 5.385 seconds -replicate 8 8 8 -Replication is creating a 8x8x8 = 512 times larger system... - orthogonal box = (0.049808341 0.049808341 0.049808341) to (1668.8623 1668.8623 1668.8623) - 6 by 8 by 8 MPI processor grid - 380928000 atoms - 331776000 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 1.589 seconds - replicate CPU = 6.375 seconds -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo 10 -thermo_modify flush yes -run ${total_step} -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.25839024 - grid = 810 810 810 - stencil order = 5 - estimated absolute RMS force accuracy = 0.046279783 - estimated relative force accuracy = 0.00013937019 - using double precision FFTW3 - 3d grid and FFT values/proc = 1602860 1404540 -Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 279 279 279 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 1903 | 1907 | 1910 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 299.89373 -6.226157e+09 1.3679357e+08 -5.7488419e+09 41.697847 - 10 299.60592 -6.2268986e+09 1.3787604e+08 -5.7488278e+09 -35.421233 - 20 299.73603 -6.2263848e+09 1.3720982e+08 -5.7488325e+09 -20.12323 - 30 300.22023 -6.2266836e+09 1.3694909e+08 -5.7488422e+09 -35.176379 - 40 299.85878 -6.2272682e+09 1.3795913e+08 -5.7488272e+09 -78.834538 - 50 299.69013 -6.2262793e+09 1.3715548e+08 -5.7488335e+09 -10.93436 - 60 299.89803 -6.2263661e+09 1.3699764e+08 -5.7488421e+09 2.3856863 - 70 299.88454 -6.2273746e+09 1.3802643e+08 -5.748837e+09 -55.082778 - 80 299.85695 -6.2264662e+09 1.3714938e+08 -5.748837e+09 -8.9841189 - 90 300.09041 -6.2267141e+09 1.3713229e+08 -5.7488369e+09 -3.5354204 - 100 299.87722 -6.2274699e+09 1.3813409e+08 -5.748833e+09 -49.401291 -Loop time of 578.232 on 384 procs for 100 steps with 380928000 atoms - -Performance: 0.015 ns/day, 1606.200 hours/ns, 0.173 timesteps/s, 65.878 Matom-step/s -98.6% CPU use with 384 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 317.05 | 327.07 | 339.97 | 27.6 | 56.56 -Bond | 1.7694 | 2.5166 | 3.1907 | 18.1 | 0.44 -Kspace | 176.63 | 188.68 | 199.58 | 35.1 | 32.63 -Neigh | 44.477 | 44.694 | 44.793 | 1.1 | 7.73 -Comm | 5.1824 | 7.6844 | 9.8597 | 31.7 | 1.33 -Output | 0.19491 | 0.30653 | 0.43324 | 8.0 | 0.05 -Modify | 3.6715 | 5.4268 | 6.9983 | 25.6 | 0.94 -Other | | 1.857 | | | 0.32 - -Nlocal: 992000 ave 992195 max 991623 min -Histogram: 128 0 0 0 0 0 0 0 0 256 -Nghost: 347487 ave 347739 max 347281 min -Histogram: 128 0 0 128 0 0 0 0 0 128 -Neighs: 2.93864e+08 ave 2.94649e+08 max 2.93064e+08 min -Histogram: 16 40 40 48 48 48 40 56 24 24 - -Total # of neighbors = 1.1284393e+11 -Ave neighs/atom = 296.23428 -Ave special neighs/atom = 1.7419355 -Neighbor list builds = 7 -Dangerous builds = 0 - - -Total wall time: 0:10:08 diff --git a/LAMMPS/xlarge/lammps.in b/LAMMPS/xlarge/lammps.in deleted file mode 100644 index 058d062..0000000 --- a/LAMMPS/xlarge/lammps.in +++ /dev/null @@ -1,26 +0,0 @@ -variable run_name string "Xlarge NLR LAMMPS benchmark" -print "--- Starting run: ${run_name} ---" - -variable thermo_print equal 10 -variable total_step equal ${thermo_print}*10 - -units real -boundary p p p -neighbor 2.0 bin -neigh_modify delay 10 every 1 -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -pair_style lj/cut/coul/long 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 -read_data ../data.begin -replicate 8 8 8 -fix microcanonical all nve -timestep 1 -thermo ${thermo_print} -thermo_modify flush yes -run ${total_step} - - From efaedb96230206c15f25b11ddce72c286e4b279c Mon Sep 17 00:00:00 2001 From: Jacob Clary Date: Wed, 11 Mar 2026 09:57:46 -0600 Subject: [PATCH 18/20] README updates --- LAMMPS/README.md | 42 +++++++++++++++++++++--------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/LAMMPS/README.md b/LAMMPS/README.md index 02dd525..6defcb2 100644 --- a/LAMMPS/README.md +++ b/LAMMPS/README.md @@ -19,7 +19,7 @@ Sample Slurm scripts have also been provided for reference in `sample-slurm-scri How to Build ------------ -Optional libraries or packages included in the LAMMPS distribution (*e.g.*, OpenMP or Intel) may be used for all tests in the reporting spreadsheet. +Optional libraries or packages included in the LAMMPS distribution (*e.g.*, the Intel package) may be used for all tests in the reporting spreadsheet. LAMMPS can be built by following the instructions at [https://lammps.sandia.gov/doc/Install.html](https://docs.lammps.org/Build.html). For systems with GPUs, a version should be built with the LAMMPS GPU or KOKKOS package. All benchmarks should be run using FP64 for baseline, ported, or optimized submissions. @@ -31,7 +31,7 @@ The "Baseline (as-is)" benchmark must be run on Standard and Accelerated nodes w For "Optimized" runs only, the Offeror is allowed to vary the number of MPI ranks per node to find a more optimal value. It is possible that the optimal benchmark speed is achieved when the number of MPI ranks per node is smaller than the number of CPU cores per node. -The medium benchmark should be run on 1, 2, 4, and 8 nodes (or devicesj), provided those resources are available to the Offeror. The large benchmark is intended to test multi-node performance. Therefore, large benchmar jobs should be run on N, 2N, and 4N nodes (or devices), where the smallest number of resources is chosen by the Offeror such that the 2N and 4N jobs are run on at least 2 standard or accelerated nodes. +The medium benchmark is intended to test jobs more bound by message rate and should be run on 1, 2, 4, and 8 nodes (for CPU-only submissions) or devices (for GPU-accelerated submissions). If the offered accelerated nodes contain 8 or more devices, then one result must be returned in which the devices are divided across two nodes (e.g., a two-node run configuration with 4 devices per node). The large benchmark is intended to test multi-node performance. Therefore, large benchmark jobs should be run on N, 2N, and 4N nodes for both CPU-only and GPU-accelerated submissions, where N may be chosen by the offeror (though can simply be N=1). How to Validate --------------- @@ -63,25 +63,25 @@ All NLR results can be collected via the helper script `summarize_nlr_results.sh A summary of NLR's standard node results is shown below. These results were generated using dual socket Intel Xeon Sapphire Rapids CPU nodes with 96 MPI tasks per node and `OMP_NUM_THREADS=1`. -| Benchmark | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | -|:---------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| -| Small | 96 | 2500 | 105.823 | 93.8 | 23.624 | 0.0423 | -| Small | 192 | 2500 | 59.086 | 95.3 | 42.311 | 0.0236 | -| Small | 384 | 2500 | 81.790 | 98.2 | 30.566 | 0.0327 | -| Medium | 96 | 1500 | 512.447 | 96.0 | 2.927 | 0.3416 | -| Medium | 192 | 1500 | 266.000 | 97.4 | 5.639 | 0.1773 | -| Medium | 384 | 1500 | 137.532 | 97.8 | 10.907 | 0.0917 | -| Large | 384 | 100 | 578.232 | 98.6 | 0.173 | 5.7803 | -| Large | 768 | 100 | 307.673 | 98.8 | 0.325 | 3.0769 | - -A summary of NLR's accelerated node results is shown below. These results were generated using dual socket nodes with AMD Genoa CPU and four NVIDIA H100 SXM GPUs with 80 GB memory using 32 MPI tasks per node and all GPUs on each node and `OMP_NUM_THREADS=1`. Therefore, the number of GPUs used for each calculation can be found by dividing the MPItasks column by 32 and multiplying by 4. - -| Benchmark | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | -|:---------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| -| Small | 32 | 2500 | 41.609 | 90.1 | 60.084 | 0.0166 | -| Small | 64 | 2500 | 27.442 | 92.5 | 91.101 | 0.0110 | -| Medium | 32 | 1500 | 123.490 | 86.4 | 12.147 | 0.0823 | -| Medium | 64 | 1500 | 68.617 | 89.5 | 21.861 | 0.0457 | +| Benchmark | NumberOfNodes | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | +|:---------:|:-------------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| +| Small | 1 | 96 | 2500 | 105.823 | 93.8 | 23.624 | 0.0423 | +| Small | 2 | 192 | 2500 | 59.086 | 95.3 | 42.311 | 0.0236 | +| Small | 4 | 384 | 2500 | 81.790 | 98.2 | 30.566 | 0.0327 | +| Medium | 1 | 96 | 1500 | 512.447 | 96.0 | 2.927 | 0.3416 | +| Medium | 2 | 192 | 1500 | 266.000 | 97.4 | 5.639 | 0.1773 | +| Medium | 4 | 384 | 1500 | 137.532 | 97.8 | 10.907 | 0.0917 | +| Large | 4 | 384 | 100 | 578.232 | 98.6 | 0.173 | 5.7803 | +| Large | 8 | 768 | 100 | 307.673 | 98.8 | 0.325 | 3.0769 | + +A summary of NLR's accelerated node results is shown below. These results were generated using dual socket nodes with AMD Genoa CPU and four NVIDIA H100 SXM GPUs with 80 GB memory using 32 MPI tasks per node and all GPUs on each node and `OMP_NUM_THREADS=1`. + +| Benchmark | NumberOfGPUs | MPItasks | Nsteps | LoopTime(s) | %CPUusage | Performance(timesteps/s) | Performance(s/timestep) | +|:---------:|:------------:|:--------:|:------:|:-----------:|:---------:|:------------------------:|:-----------------------:| +| Small | 4 | 32 | 2500 | 41.609 | 90.1 | 60.084 | 0.0166 | +| Small | 8 | 64 | 2500 | 27.442 | 92.5 | 91.101 | 0.0110 | +| Medium | 4 | 32 | 1500 | 123.490 | 86.4 | 12.147 | 0.0823 | +| Medium | 8 | 64 | 1500 | 68.617 | 89.5 | 21.861 | 0.0457 | ## What Must be Returned In addition to the performance benchmark LAMMPS output log files, LAMMPS output log files from the two validation runs should also be included in the File Response. From 641922596d89fab2eec471deb326e792bcb000fa Mon Sep 17 00:00:00 2001 From: wdiment Date: Wed, 4 Mar 2026 12:36:15 -0700 Subject: [PATCH 19/20] Adding request for raw data --- OSU/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/OSU/README.md b/OSU/README.md index 55b4c37..eb5fcab 100644 --- a/OSU/README.md +++ b/OSU/README.md @@ -47,4 +47,4 @@ A successful run of the OSU Micro-benchmarks on an accelerated architecture is d When the results from a given test are output, a table will be displayed containing the relevant information for the relevant OSU benchmark. Latency (PingPong), Allreduce, and Alltoall will return latency information associated with the given operations, the Multi-bandwidth/message rate test will return a table that contains both the bandwidth and number of messages successfully sent at a given message size. ### Results To Return -Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The average of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet. \ No newline at end of file +Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The average of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet. If possible, please tar all returned test output files and return the tar file as well. From b9f208b085537893dd49906205df2208de13aab4 Mon Sep 17 00:00:00 2001 From: wdiment Date: Fri, 13 Mar 2026 14:41:10 -0600 Subject: [PATCH 20/20] Comitting OSU Readme Changes --- OSU/README.md | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/OSU/README.md b/OSU/README.md index eb5fcab..ae49e73 100644 --- a/OSU/README.md +++ b/OSU/README.md @@ -1,7 +1,7 @@ # OSU Microbenchmarks ## Purpose and Description -The OSU Microbenchmark collection represents a suite of tests used to measure MPI performance in distributed computing systems. The tests herein include measurements of network latency (PingPong test), bandwidth rates across pairs of processes, collective communication tests (allreduce and all-to-all), and accelerator-based all-to-all and message rate tests. +The OSU Microbenchmark collection represents a suite of tests used to measure MPI performance in distributed computing systems. The tests herein include measurements of network latency (Ping Pong test), bandwidth rates across pairs of processes, collective communication tests (All-Reduce and All-to-All), and accelerator-based All-to-All and message rate tests. ## Licensing Requirements @@ -21,19 +21,19 @@ Example scripts for both CPU-only and accelerated architectures are provided in ## Run Definitions and Requirements ### CPU Run Requirements -The table below details the required tests (alltoall, allreduce, latency, osu_mbw_mr) on CPU architecture. Minimum requirements are listed below. The OSU micro-benchmarks are required to be run up to a message size of 65536kb (65mb), and for each micro-benchmark to be run a minimum of 5 times each in order to collect an average of the results. +The table below details the required tests (alltoall, allreduce, latency, osu_mbw_mr) on CPU architecture. Minimum requirements are listed below. The OSU micro-benchmarks are required to be run from a message size of 1 byte up to a message size of 65536kb (65mb), and for each micro-benchmark to be run a minimum of 5 times each in order to collect the mean of the results. Additionally, if an optimal performance is found for a test that uses a different ranking scheme than specified as below, this can be reported as well. | Test | Description | Nodes Used | Ranks Used | |---------------|--------------------------------|------------|---------------------| | osu_latency | Latency (PingPong) | 2 | 1 Per Node | | osu_mbw_mr | Multi-Bandwidth & Message Rate | 2 | At Least 80% Available Cores Per Node | -| osu_allreduce | All Reduce MPI Operations | All | At Least 80% Available Cores Per Node | -| osu_alltoall | All-To-All MPI Operations | All | 1 Per Nic | +| osu_allreduce | All-Reduce MPI Operations | All | At Least 80% Available Cores Per Node | +| osu_alltoall | All-To-All MPI Operations | All | 1 Per NIC | ### Accelerated Run Requirements -A successful run of the OSU Micro-benchmarks on an accelerated architecture is defined as a run of the following two tests (alltoall, osu-mbw-mr) executed on an accelerated architecture. The OSU micro-benchmarks are required to be run up to a message size of 65536kb (65mb), and for each test to be run a minimum of 5 times each in order to collect an average of the results. +A successful run of the OSU Micro-benchmarks on an accelerated architecture is defined as a run of the following two tests (alltoall, osu-mbw-mr) executed as a device-to-device test on an accelerated architecture. The OSU micro-benchmarks are required to be run up to a message size of 65536kb (65mb), and for each test to be run a minimum of 5 times each in order to collect an average of the results. | Test | Description | Nodes Used | Ranks Used | |---------------|--------------------------------|------------|-------------------| @@ -44,7 +44,7 @@ A successful run of the OSU Micro-benchmarks on an accelerated architecture is d ## Benchmark data/results to return -When the results from a given test are output, a table will be displayed containing the relevant information for the relevant OSU benchmark. Latency (PingPong), Allreduce, and Alltoall will return latency information associated with the given operations, the Multi-bandwidth/message rate test will return a table that contains both the bandwidth and number of messages successfully sent at a given message size. +When the results from a given test are output, a table will be displayed containing the relevant information for the relevant OSU benchmark. Latency (Ping Pong), All-Reduce, and All-To-All will return latency information associated with the given operations, the Multi-bandwidth/message rate test will return a table that contains both the bandwidth and number of messages successfully sent at a given message size. ### Results To Return -Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The average of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet. If possible, please tar all returned test output files and return the tar file as well. +Example results generated by the tests are located in the directory 'example-results' and are labelled according to OSU micro-benchmark. The mean of results for each message size for each test should be returned in the associated benchmark reporting spreadsheet, and should come from the same series of runs. In addition, please return all output test files.