When I run regtest of CP2K on a Rocky Linux 9 podman container (GCC version 11.5), some runtime failures happen which seems to be an issue about DBCSR:
------------------------------- Errors ---------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/LIBTEST/dbcsr/dbcsr_io_1.inp.out
MEMORY| rank 0 min max average
MEMORY| MemTotal 32303604 32303604 32303604 32303604
MEMORY| MemFree 3372184 3372184 3372184 3372184
MEMORY| Buffers 327152 327152 327152 327152
MEMORY| Cached 14626852 14626852 14626852 14626852
MEMORY| Slab 1678080 1678080 1678080 1678080
MEMORY| SReclaimable 1232224 1232224 1232224 1232224
MEMORY| MemLikelyFree 19558412 19558412 19558412 19558412
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 2
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
*******************************************************************************
* PERFORMANCE TESTS *
*******************************************************************************
Testing with sizes 340 340 340 min/max block sizes 5 16 transposed? F F
checksums 273895.80225356179 273895.80225356179
difference norm 96.489041806061834
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ bug in binary io *
* | *
* O/| *
* /| | *
* / \ dbcsr_tests.F:282 *
*******************************************************************************
===== Routine Calling Stack =====
3 dbcsr_run_tests
2 lib_test
1 CP2K
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
STOP 1
Runtime failure with code 1.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4 0x1461a7cc8251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5 0x1461a7bf85d5 in sparse_multrec
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6 0x1461a7bf96e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7 0x1461a7caca5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8 0x14619adb8575 in ???
#9 0x1461a7cbd6e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10 0x1461a7bf47be in __dbcsr_mm_MOD_dbcsr_multiply_generic
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11 0x1461a7bfd9d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12 0x14619ff686b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13 0x14619e6ec052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
at /opt/cp2k/src/ls_matrix_exp.F:119
#14 0x14619ff8f743 in purify_mcweeny_complex_nonorth
at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15 0x14619ff96e18 in step_finalize
at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16 0x14619ff96e18 in __rt_propagation_methods_MOD_propagation_step
at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17 0x1461a03988b4 in __integrator_MOD_nve
at /opt/cp2k/src/motion/integrator.F:530
#18 0x1461a05083bc in __velocity_verlet_control_MOD_velocity_verlet
at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19 0x1461a042b4c7 in qs_mol_dyn_low
at /opt/cp2k/src/motion/md_run.F:480
#20 0x1461a042ba09 in __md_run_MOD_qs_mol_dyn
at /opt/cp2k/src/motion/md_run.F:150
#21 0x1461a072fa86 in cp2k_run
at /opt/cp2k/src/start/cp2k_runs.F:365
#22 0x1461a0731485 in __cp2k_runs_MOD_run_input
at /opt/cp2k/src/start/cp2k_runs.F:936
#23 0x404884 in cp2k
at /opt/cp2k/src/start/cp2k.F:379
#24 0x404d4a in main
at /opt/cp2k/src/start/cp2k.F:44
#0 0x14d2387948a0 in ???
#1 0x14d238793a45 in ???
#2 0x14d2362dfc2f in ???
#3 0x14d2433e4251 in dbcsr_mm_csr_multiply_low
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4 0x14d2433e4251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5 0x14d2433145d5 in sparse_multrec
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6 0x14d2433156e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7 0x14d2433c8a5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8 0x14d2364d4575 in ???
#9 0x14d2433d96e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10 0x14d2433107be in __dbcsr_mm_MOD_dbcsr_multiply_generic
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11 0x14d2433199d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12 0x14d23b6846b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13 0x14d239e08052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
at /opt/cp2k/src/ls_matrix_exp.F:119
#14 0x14d23b6ab743 in purify_mcweeny_complex_nonorth
at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15 0x14d23b6b2e18 in step_finalize
at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16 0x14d23b6b2e18 in __rt_propagation_methods_MOD_propagation_step
at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17 0x14d23bab48b4 in __integrator_MOD_nve
at /opt/cp2k/src/motion/integrator.F:530
#18 0x14d23bc243bc in __velocity_verlet_control_MOD_velocity_verlet
at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19 0x14d23bb474c7 in qs_mol_dyn_low
at /opt/cp2k/src/motion/md_run.F:480
#20 0x14d23bb47a09 in __md_run_MOD_qs_mol_dyn
at /opt/cp2k/src/motion/md_run.F:150
#21 0x14d23be4ba86 in cp2k_run
at /opt/cp2k/src/start/cp2k_runs.F:365
#22 0x14d23be4d485 in __cp2k_runs_MOD_run_input
at /opt/cp2k/src/start/cp2k_runs.F:936
#23 0x404884 in cp2k
at /opt/cp2k/src/start/cp2k.F:379
#24 0x404d4a in main
at /opt/cp2k/src/start/cp2k.F:44
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 25085 RUNNING AT 3a633f3df333
= EXIT CODE: 136
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Runtime failure with code 136.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4 0x154ba562b251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5 0x154ba555b5d5 in sparse_multrec
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6 0x154ba555c6e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7 0x154ba560fa5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8 0x154b9871b575 in ???
#9 0x154ba56206e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10 0x154ba55577be in __dbcsr_mm_MOD_dbcsr_multiply_generic
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11 0x154ba55609d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12 0x154b9d8cb6b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13 0x154b9c04f052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
at /opt/cp2k/src/ls_matrix_exp.F:119
#14 0x154b9d8f2743 in purify_mcweeny_complex_nonorth
at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15 0x154b9d8f9e18 in step_finalize
at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16 0x154b9d8f9e18 in __rt_propagation_methods_MOD_propagation_step
at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17 0x154b9dcfb8b4 in __integrator_MOD_nve
at /opt/cp2k/src/motion/integrator.F:530
#18 0x154b9de6b3bc in __velocity_verlet_control_MOD_velocity_verlet
at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19 0x154b9dd8e4c7 in qs_mol_dyn_low
at /opt/cp2k/src/motion/md_run.F:480
#20 0x154b9dd8ea09 in __md_run_MOD_qs_mol_dyn
at /opt/cp2k/src/motion/md_run.F:150
#21 0x154b9e092a86 in cp2k_run
at /opt/cp2k/src/start/cp2k_runs.F:365
#22 0x154b9e094485 in __cp2k_runs_MOD_run_input
at /opt/cp2k/src/start/cp2k_runs.F:936
#23 0x404884 in cp2k
at /opt/cp2k/src/start/cp2k.F:379
#24 0x404d4a in main
at /opt/cp2k/src/start/cp2k.F:44
#0 0x152b772ac8a0 in ???
#1 0x152b772aba45 in ???
#2 0x152b74df7c2f in ???
#3 0x152b81efc251 in dbcsr_mm_csr_multiply_low
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4 0x152b81efc251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5 0x152b81e2c5d5 in sparse_multrec
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6 0x152b81e2d6e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7 0x152b81ee0a5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8 0x152b74fec575 in ???
#9 0x152b81ef16e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10 0x152b81e287be in __dbcsr_mm_MOD_dbcsr_multiply_generic
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11 0x152b81e319d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12 0x152b7a19c6b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13 0x152b78920052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
at /opt/cp2k/src/ls_matrix_exp.F:119
#14 0x152b7a1c3743 in purify_mcweeny_complex_nonorth
at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15 0x152b7a1cae18 in step_finalize
at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16 0x152b7a1cae18 in __rt_propagation_methods_MOD_propagation_step
at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17 0x152b7a5cc8b4 in __integrator_MOD_nve
at /opt/cp2k/src/motion/integrator.F:530
#18 0x152b7a73c3bc in __velocity_verlet_control_MOD_velocity_verlet
at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19 0x152b7a65f4c7 in qs_mol_dyn_low
at /opt/cp2k/src/motion/md_run.F:480
#20 0x152b7a65fa09 in __md_run_MOD_qs_mol_dyn
at /opt/cp2k/src/motion/md_run.F:150
#21 0x152b7a963a86 in cp2k_run
at /opt/cp2k/src/start/cp2k_runs.F:365
#22 0x152b7a965485 in __cp2k_runs_MOD_run_input
at /opt/cp2k/src/start/cp2k_runs.F:936
#23 0x404884 in cp2k
at /opt/cp2k/src/start/cp2k.F:379
#24 0x404d4a in main
at /opt/cp2k/src/start/cp2k.F:44
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 25281 RUNNING AT 3a633f3df333
= EXIT CODE: 136
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Runtime failure with code 136.
It happens at both Release and Debug build type. CP2K is built with a complete toolchain (Only GCC is from system).
When I run regtest of CP2K on a Rocky Linux 9 podman container (GCC version 11.5), some runtime failures happen which seems to be an issue about DBCSR:
It happens at both
ReleaseandDebugbuild type. CP2K is built with a complete toolchain (Only GCC is from system).