diff --git a/Quantum_espresso_install_guide.ipynb b/Quantum_espresso_install_guide.ipynb index e34b911..521689c 100644 --- a/Quantum_espresso_install_guide.ipynb +++ b/Quantum_espresso_install_guide.ipynb @@ -1 +1 @@ -{"metadata":{"kernelspec":{"language":"python","display_name":"Python 3","name":"python3"},"language_info":{"name":"python","version":"3.12.12","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"},"kaggle":{"accelerator":"nvidiaTeslaT4","dataSources":[{"sourceType":"datasetVersion","sourceId":15490887,"datasetId":9910679,"databundleVersionId":16415605},{"sourceType":"datasetVersion","sourceId":15809101,"datasetId":10133874,"databundleVersionId":16756907},{"sourceType":"datasetVersion","sourceId":15664603,"datasetId":10029968,"databundleVersionId":16601428},{"sourceType":"datasetVersion","sourceId":15664593,"datasetId":10029958,"databundleVersionId":16601418},{"sourceType":"datasetVersion","sourceId":15660946,"datasetId":10027068,"databundleVersionId":16597549},{"sourceType":"datasetVersion","sourceId":15564737,"datasetId":9957915,"databundleVersionId":16495191},{"sourceType":"datasetVersion","sourceId":15654163,"datasetId":10022101,"databundleVersionId":16590329},{"sourceType":"datasetVersion","sourceId":16493551,"datasetId":10129077,"databundleVersionId":17495327}],"dockerImageVersionId":31329,"isInternetEnabled":true,"language":"python","sourceType":"notebook","isGpuEnabled":true}},"nbformat_minor":4,"nbformat":4,"cells":[{"cell_type":"markdown","source":"# Quantum ESPRESSO installation guide on Python for 2xT4 GPU","metadata":{}},{"cell_type":"markdown","source":"## 1. Install Dependencies","metadata":{}},{"cell_type":"code","source":"%%bash\napt-get update\napt-get install -y build-essential wget \\\n libfftw3-dev libblas-dev liblapack-dev \\\n libscalapack-mpi-dev libopenmpi-dev openmpi-bin\napt-get install -y libxc-dev libxc9\npip install phonopy\npip install numpy scipy pyyaml matplotlib\npip install ase cclib","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:48:32.974421Z","iopub.execute_input":"2026-07-08T08:48:32.974869Z","iopub.status.idle":"2026-07-08T08:49:06.107572Z","shell.execute_reply.started":"2026-07-08T08:48:32.974832Z","shell.execute_reply":"2026-07-08T08:49:06.106848Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"Get:1 https://cloud.r-project.org/bin/linux/ubuntu jammy-cran40/ InRelease [3,632 B]\nGet:2 https://cli.github.com/packages stable InRelease [3,917 B]\nGet:3 https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64 InRelease [1,581 B]\nGet:4 http://security.ubuntu.com/ubuntu jammy-security InRelease [129 kB] \nHit:5 http://archive.ubuntu.com/ubuntu jammy InRelease \nGet:6 https://r2u.stat.illinois.edu/ubuntu jammy InRelease [6,555 B] \nGet:7 http://archive.ubuntu.com/ubuntu jammy-updates InRelease [128 kB] \nGet:8 https://cloud.r-project.org/bin/linux/ubuntu jammy-cran40/ Packages [99.9 kB]\nGet:9 https://cli.github.com/packages stable/main amd64 Packages [355 B] \nGet:10 http://archive.ubuntu.com/ubuntu jammy-backports InRelease [127 kB] \nGet:11 https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64 Packages [2,806 kB]\nGet:12 https://ppa.launchpadcontent.net/deadsnakes/ppa/ubuntu jammy InRelease [18.1 kB]\nHit:13 https://ppa.launchpadcontent.net/graphics-drivers/ppa/ubuntu jammy InRelease\nGet:14 http://security.ubuntu.com/ubuntu jammy-security/main amd64 Packages [4,083 kB]\nGet:15 http://security.ubuntu.com/ubuntu jammy-security/universe amd64 Packages [1,308 kB]\nGet:16 http://security.ubuntu.com/ubuntu jammy-security/multiverse amd64 Packages [77.8 kB]\nGet:17 http://security.ubuntu.com/ubuntu jammy-security/restricted amd64 Packages [7,332 kB]\nHit:18 https://ppa.launchpadcontent.net/ubuntugis/ppa/ubuntu jammy InRelease \nGet:19 https://r2u.stat.illinois.edu/ubuntu jammy/main all Packages [10.5 MB] \nGet:20 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 Packages [1,613 kB]\nGet:21 http://archive.ubuntu.com/ubuntu jammy-updates/restricted amd64 Packages [7,600 kB]\nGet:22 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 Packages [4,416 kB]\nGet:23 http://archive.ubuntu.com/ubuntu jammy-updates/multiverse amd64 Packages [86.4 kB]\nGet:24 http://archive.ubuntu.com/ubuntu jammy-backports/universe amd64 Packages [35.6 kB]\nGet:25 http://archive.ubuntu.com/ubuntu jammy-backports/main amd64 Packages [82.8 kB]\nGet:26 https://r2u.stat.illinois.edu/ubuntu jammy/main amd64 Packages [3,099 kB]\nGet:27 https://ppa.launchpadcontent.net/deadsnakes/ppa/ubuntu jammy/main amd64 Packages [38.6 kB]\nFetched 43.6 MB in 3s (15.1 MB/s) \nReading package lists... Done\nW: Skipping acquire of configured file 'main/source/Sources' as repository 'https://r2u.stat.illinois.edu/ubuntu jammy InRelease' does not seem to provide it (sources.list entry misspelt?)\nReading package lists... Done\nBuilding dependency tree... Done\nReading state information... Done\nbuild-essential is already the newest version (12.9ubuntu3).\nliblapack-dev is already the newest version (3.10.0-2ubuntu1).\nlibopenmpi-dev is already the newest version (4.1.2-2ubuntu1).\nlibopenmpi-dev set to manually installed.\nlibscalapack-mpi-dev is already the newest version (2.1.0-4).\nlibscalapack-mpi-dev set to manually installed.\nopenmpi-bin is already the newest version (4.1.2-2ubuntu1).\nopenmpi-bin set to manually installed.\nwget is already the newest version (1.21.2-2ubuntu1.1).\nThe following additional packages will be installed:\n libfftw3-bin libfftw3-long3 libfftw3-quad3 libfftw3-single3\nSuggested packages:\n liblapack-doc libfftw3-doc\nThe following NEW packages will be installed:\n libblas-dev libfftw3-bin libfftw3-dev libfftw3-long3 libfftw3-quad3\n libfftw3-single3\n0 upgraded, 6 newly installed, 0 to remove and 271 not upgraded.\nNeed to get 4,048 kB of archives.\nAfter this operation, 23.5 MB of additional disk space will be used.\nGet:1 http://archive.ubuntu.com/ubuntu jammy/main amd64 libblas-dev amd64 3.10.0-2ubuntu1 [164 kB]\nGet:2 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-long3 amd64 3.3.8-2ubuntu8 [335 kB]\nGet:3 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-quad3 amd64 3.3.8-2ubuntu8 [614 kB]\nGet:4 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-single3 amd64 3.3.8-2ubuntu8 [800 kB]\nGet:5 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-bin amd64 3.3.8-2ubuntu8 [35.5 kB]\nGet:6 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-dev amd64 3.3.8-2ubuntu8 [2,101 kB]\nFetched 4,048 kB in 0s (31.9 MB/s) \nSelecting previously unselected package libblas-dev:amd64.\n(Reading database ... 124626 files and directories currently installed.)\nPreparing to unpack .../0-libblas-dev_3.10.0-2ubuntu1_amd64.deb ...\nUnpacking libblas-dev:amd64 (3.10.0-2ubuntu1) ...\nSelecting previously unselected package libfftw3-long3:amd64.\nPreparing to unpack .../1-libfftw3-long3_3.3.8-2ubuntu8_amd64.deb ...\nUnpacking libfftw3-long3:amd64 (3.3.8-2ubuntu8) ...\nSelecting previously unselected package libfftw3-quad3:amd64.\nPreparing to unpack .../2-libfftw3-quad3_3.3.8-2ubuntu8_amd64.deb ...\nUnpacking libfftw3-quad3:amd64 (3.3.8-2ubuntu8) ...\nSelecting previously unselected package libfftw3-single3:amd64.\nPreparing to unpack .../3-libfftw3-single3_3.3.8-2ubuntu8_amd64.deb ...\nUnpacking libfftw3-single3:amd64 (3.3.8-2ubuntu8) ...\nSelecting previously unselected package libfftw3-bin.\nPreparing to unpack .../4-libfftw3-bin_3.3.8-2ubuntu8_amd64.deb ...\nUnpacking libfftw3-bin (3.3.8-2ubuntu8) ...\nSelecting previously unselected package libfftw3-dev:amd64.\nPreparing to unpack .../5-libfftw3-dev_3.3.8-2ubuntu8_amd64.deb ...\nUnpacking libfftw3-dev:amd64 (3.3.8-2ubuntu8) ...\nSetting up libfftw3-single3:amd64 (3.3.8-2ubuntu8) ...\nSetting up libfftw3-long3:amd64 (3.3.8-2ubuntu8) ...\nSetting up libfftw3-quad3:amd64 (3.3.8-2ubuntu8) ...\nSetting up libblas-dev:amd64 (3.10.0-2ubuntu1) ...\nSetting up libfftw3-bin (3.3.8-2ubuntu8) ...\nSetting up libfftw3-dev:amd64 (3.3.8-2ubuntu8) ...\nProcessing triggers for man-db (2.10.2-1) ...\nProcessing triggers for libc-bin (2.35-0ubuntu3.8) ...\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_level_zero.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_level_zero_v2.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_0.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_loader.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libumf.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtcm_debug.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_opencl.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc_proxy.so.2 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtcm.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc.so.2 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libhwloc.so.15 is not a symbolic link\n\nReading package lists... Done\nBuilding dependency tree... Done\nReading state information... Done\nThe following NEW packages will be installed:\n libxc-dev libxc9\n0 upgraded, 2 newly installed, 0 to remove and 271 not upgraded.\nNeed to get 11.9 MB of archives.\nAfter this operation, 41.2 MB of additional disk space will be used.\nGet:1 http://archive.ubuntu.com/ubuntu jammy/universe amd64 libxc9 amd64 5.1.7-1ubuntu1 [3,900 kB]\nGet:2 http://archive.ubuntu.com/ubuntu jammy/universe amd64 libxc-dev amd64 5.1.7-1ubuntu1 [8,038 kB]\nFetched 11.9 MB in 0s (85.0 MB/s) \nSelecting previously unselected package libxc9:amd64.\n(Reading database ... 124727 files and directories currently installed.)\nPreparing to unpack .../libxc9_5.1.7-1ubuntu1_amd64.deb ...\nUnpacking libxc9:amd64 (5.1.7-1ubuntu1) ...\nSelecting previously unselected package libxc-dev.\nPreparing to unpack .../libxc-dev_5.1.7-1ubuntu1_amd64.deb ...\nUnpacking libxc-dev (5.1.7-1ubuntu1) ...\nSetting up libxc9:amd64 (5.1.7-1ubuntu1) ...\nSetting up libxc-dev (5.1.7-1ubuntu1) ...\nProcessing triggers for libc-bin (2.35-0ubuntu3.8) ...\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_level_zero.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_level_zero_v2.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_0.so.3 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_loader.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libumf.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtcm_debug.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libur_adapter_opencl.so.0 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc_proxy.so.2 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtcm.so.1 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc.so.2 is not a symbolic link\n\n/sbin/ldconfig.real: /usr/local/lib/libhwloc.so.15 is not a symbolic link\n\nCollecting phonopy\n Downloading phonopy-4.3.1-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.metadata (3.7 kB)\nRequirement already satisfied: numpy>=1.17.0 in /usr/local/lib/python3.12/dist-packages (from phonopy) (2.0.2)\nRequirement already satisfied: PyYAML>=5.3 in /usr/local/lib/python3.12/dist-packages (from phonopy) (6.0.3)\nRequirement already satisfied: matplotlib>=2.2.2 in /usr/local/lib/python3.12/dist-packages (from phonopy) (3.10.0)\nRequirement already satisfied: h5py>=3.0 in /usr/local/lib/python3.12/dist-packages (from phonopy) (3.15.1)\nCollecting spglib>=2.5 (from phonopy)\n Downloading spglib-2.7.0-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.metadata (4.2 kB)\nCollecting symfc>=1.7 (from phonopy)\n Downloading symfc-1.7.3-py3-none-any.whl.metadata (2.1 kB)\nCollecting phonors>=0.3.0 (from phonopy)\n Downloading phonors-0.3.0-cp310-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.6 kB)\nRequirement already satisfied: contourpy>=1.0.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (1.3.3)\nRequirement already satisfied: cycler>=0.10 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (0.12.1)\nRequirement already satisfied: fonttools>=4.22.0 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (4.61.1)\nRequirement already satisfied: kiwisolver>=1.3.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (1.4.9)\nRequirement already satisfied: packaging>=20.0 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (26.0)\nRequirement already satisfied: pillow>=8 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=2.2.2->phonopy) (11.3.0)\nRequirement already satisfied: pyparsing>=2.3.1 in 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satisfied: scipy in /usr/local/lib/python3.12/dist-packages (1.16.3)\nRequirement already satisfied: pyyaml in /usr/local/lib/python3.12/dist-packages (6.0.3)\nRequirement already satisfied: matplotlib in /usr/local/lib/python3.12/dist-packages (3.10.0)\nRequirement already satisfied: contourpy>=1.0.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (1.3.3)\nRequirement already satisfied: cycler>=0.10 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (0.12.1)\nRequirement already satisfied: fonttools>=4.22.0 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (4.61.1)\nRequirement already satisfied: kiwisolver>=1.3.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (1.4.9)\nRequirement already satisfied: packaging>=20.0 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (26.0)\nRequirement already satisfied: pillow>=8 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (11.3.0)\nRequirement already satisfied: pyparsing>=2.3.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (3.3.2)\nRequirement already satisfied: python-dateutil>=2.7 in /usr/local/lib/python3.12/dist-packages (from matplotlib) (2.9.0.post0)\nRequirement already satisfied: six>=1.5 in /usr/local/lib/python3.12/dist-packages (from python-dateutil>=2.7->matplotlib) (1.17.0)\nCollecting ase\n Downloading ase-3.29.0-py3-none-any.whl.metadata (4.4 kB)\nCollecting cclib\n Downloading cclib-1.8.1-py3-none-any.whl.metadata (4.7 kB)\nRequirement already satisfied: numpy>=1.21.6 in /usr/local/lib/python3.12/dist-packages (from ase) (2.0.2)\nRequirement already satisfied: scipy>=1.8.1 in /usr/local/lib/python3.12/dist-packages (from ase) (1.16.3)\nRequirement already satisfied: matplotlib>=3.5.2 in /usr/local/lib/python3.12/dist-packages (from ase) (3.10.0)\nRequirement already satisfied: typing_extensions>=4.13.1 in /usr/local/lib/python3.12/dist-packages (from ase) (4.15.0)\nRequirement already satisfied: packaging>=19.0 in /usr/local/lib/python3.12/dist-packages (from cclib) (26.0)\nCollecting periodictable (from cclib)\n Downloading periodictable-2.1.0-py3-none-any.whl.metadata (5.2 kB)\nRequirement already satisfied: contourpy>=1.0.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (1.3.3)\nRequirement already satisfied: cycler>=0.10 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (0.12.1)\nRequirement already satisfied: fonttools>=4.22.0 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (4.61.1)\nRequirement already satisfied: kiwisolver>=1.3.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (1.4.9)\nRequirement already satisfied: pillow>=8 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (11.3.0)\nRequirement already satisfied: pyparsing>=2.3.1 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (3.3.2)\nRequirement already satisfied: python-dateutil>=2.7 in /usr/local/lib/python3.12/dist-packages (from matplotlib>=3.5.2->ase) (2.9.0.post0)\nRequirement already satisfied: six>=1.5 in /usr/local/lib/python3.12/dist-packages (from python-dateutil>=2.7->matplotlib>=3.5.2->ase) (1.17.0)\nDownloading ase-3.29.0-py3-none-any.whl (3.0 MB)\n\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m3.0/3.0 MB\u001b[0m \u001b[31m74.2 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m:00:01\u001b[0m\n\u001b[?25hDownloading cclib-1.8.1-py3-none-any.whl (353 kB)\n\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m353.6/353.6 kB\u001b[0m \u001b[31m27.4 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n\u001b[?25hDownloading periodictable-2.1.0-py3-none-any.whl (830 kB)\n\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m830.7/830.7 kB\u001b[0m \u001b[31m53.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n\u001b[?25hInstalling collected packages: periodictable, cclib, ase\nSuccessfully installed ase-3.29.0 cclib-1.8.1 periodictable-2.1.0\n","output_type":"stream"}],"execution_count":3},{"cell_type":"markdown","source":"## 2. Download Quantum ESPRESSO and NVFORTRAN/NVHPC SDK","metadata":{}},{"cell_type":"markdown","source":"Will take ~15-17 GiB of output space, ensure there is enough storage","metadata":{}},{"cell_type":"code","source":"!cd \n!wget https://github.com/QEF/q-e/archive/refs/tags/qe-7.5.tar.gz\n!tar -xvf qe-7.5.tar.gz\n!rm -rf /kaggle/working/qe-7.5.tar.gz\n%cd q-e-qe-7.5","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:49:06.109066Z","iopub.execute_input":"2026-07-08T08:49:06.109329Z","iopub.status.idle":"2026-07-08T08:49:15.779818Z","shell.execute_reply.started":"2026-07-08T08:49:06.109302Z","shell.execute_reply":"2026-07-08T08:49:15.778971Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"--2026-07-08 08:49:06-- https://github.com/QEF/q-e/archive/refs/tags/qe-7.5.tar.gz\nResolving github.com (github.com)... 140.82.114.3\nConnecting to github.com (github.com)|140.82.114.3|:443... connected.\nHTTP request sent, awaiting response... 302 Found\nLocation: https://codeload.github.com/QEF/q-e/tar.gz/refs/tags/qe-7.5 [following]\n--2026-07-08 08:49:06-- https://codeload.github.com/QEF/q-e/tar.gz/refs/tags/qe-7.5\nResolving codeload.github.com (codeload.github.com)... 140.82.113.10\nConnecting to codeload.github.com (codeload.github.com)|140.82.113.10|:443... connected.\nHTTP request sent, awaiting response... 200 OK\nLength: unspecified [application/x-gzip]\nSaving to: ‘qe-7.5.tar.gz’\n\nqe-7.5.tar.gz [<=> ] 69.12M 9.66MB/s in 7.1s \n\n2026-07-08 08:49:13 (9.76 MB/s) - ‘qe-7.5.tar.gz’ saved 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nvfortran is a requirement otherwise the code cannot work. Use cuda 12.3 or above (use versions which give direct tarball over the newer 13.0+ interactive installer as it does not work).","metadata":{}},{"cell_type":"code","source":"%cd /kaggle/working\n!wget https://developer.download.nvidia.com/hpc-sdk/24.11/nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\n!tar -xvf nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\n!rm -rf nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:49:50.275037Z","iopub.execute_input":"2026-07-08T08:49:50.275563Z","iopub.status.idle":"2026-07-08T08:53:56.485965Z","shell.execute_reply.started":"2026-07-08T08:49:50.275526Z","shell.execute_reply":"2026-07-08T08:53:56.485159Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"/kaggle/working\n--2026-07-08 08:49:50-- https://developer.download.nvidia.com/hpc-sdk/24.11/nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\nResolving developer.download.nvidia.com (developer.download.nvidia.com)... 23.202.230.216, 23.202.230.229\nConnecting to developer.download.nvidia.com (developer.download.nvidia.com)|23.202.230.216|:443... connected.\nHTTP request sent, awaiting response... 200 OK\nLength: 6131381079 (5.7G) [application/x-gzip]\nSaving to: ‘nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz’\n\nnvhpc_2024_2411_Lin 100%[===================>] 5.71G 48.0MB/s in 2m 9s \n\n2026-07-08 08:51:59 (45.4 MB/s) - ‘nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz’ saved [6131381079/6131381079]\n\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/install_cdk\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/NVHPCConfig.cmake\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/install_module\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/.parts/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/.parts/Linux_x86_64\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/install_cmake\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/libm.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/cal_mpi.c\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/cudafor_derived_types.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/iso_fortran_env.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/omp_lib.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/cudafor_driver_types.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/iso_c_bind.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/cudafor.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/src/cusparse.f90\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/pgunzip\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/.cuobjdumprc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/pgzip\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/compute-sanitizer\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/pgcc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/nvsize\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/pgf77\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/llvmcomprc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/ccirc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/lin8664rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/cuda-gdbrc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/cuobjdumprc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/cpprc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/fnativerc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/f77rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/nativerc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/paralgorc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/crc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/acc1rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/targetrc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/x86rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/c++llvmrc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/lincommonrc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/mpitrampolinerc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/llvmx8664rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/ncurc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/compilers/bin/rcfiles/f90rc\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/insta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24_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/curand_poisson.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cublasmp.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cusolverSp_LOWLEVEL_PREVIEW.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/curand_globals.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/curand_philox4x32_x.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cudalibxt.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cusparse_v2.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cusolver_common.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/curand_discrete.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cublas_api.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/include/cublasXt.h\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/share/\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/targets/x86_64-linux/share/ucc.conf\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/include\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11/math_libs/12.6/share\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/NVHPCConfigVersion.cmake\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/install\nnvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/install_cuda\n","output_type":"stream"}],"execution_count":5},{"cell_type":"markdown","source":"## 3. Setting environment for running ","metadata":{}},{"cell_type":"markdown","source":"This part is extremely crucial, **do not** skip. Without this step, the whole process is not applicable.","metadata":{}},{"cell_type":"code","source":"import os\n\nbase = \"/kaggle/working/nvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11\" # Change path to current path where the nvhpc folder is\n\nos.environ[\"PATH\"] = base + \"/compilers/bin:\" + os.environ[\"PATH\"]\nos.environ[\"LD_LIBRARY_PATH\"] = base + \"/compilers/lib:\" + os.environ.get(\"LD_LIBRARY_PATH\", \"\")\nprint(\"Environment set.\")\n!nvfortran --version\nprint(\" \")\nprint(\"Check for error\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:54:24.421304Z","iopub.execute_input":"2026-07-08T08:54:24.422078Z","iopub.status.idle":"2026-07-08T08:54:26.633393Z","shell.execute_reply.started":"2026-07-08T08:54:24.422039Z","shell.execute_reply":"2026-07-08T08:54:26.632675Z"}},"outputs":[{"name":"stdout","text":"Environment set.\n\nnvfortran 24.11-0 64-bit target on Linux -tp skylake-avx512 \nNVIDIA Compilers and Tools\nCopyright (c) 2024, NVIDIA CORPORATION & AFFILIATES. All rights reserved.\n\nnvfortran 24.11-0 64-bit target on x86-64 Linux -tp skylake-avx512 \nNVIDIA Compilers and Tools\nCopyright (c) 2024, NVIDIA CORPORATION & AFFILIATES. All rights reserved.\n \nCheck for error\n","output_type":"stream"}],"execution_count":6},{"cell_type":"markdown","source":"## 4. Set config ","metadata":{}},{"cell_type":"markdown","source":"Ensure to not tinker with the config unless **absolutely needed**. **Do not modify.**","metadata":{}},{"cell_type":"code","source":"%cd /kaggle/working/q-e-qe-7.5 \n# Change path as per need\n!export LIBXC_LIBS=\"-L/usr/lib/x86_64-linux-gnu -lxc -lxcf03\"\n!export LIBXC_CFLAGS=\"-I/usr/include\"\n!./configure \\\n FC=nvfortran \\\n F90=nvfortran \\\n F77=nvfortran \\\n MPIF90=nvfortran \\\n CC=nvc \\\n CXX=nvc++ \\\n LD=nvfortran \\\n --with-cuda=yes \\\n --with-cuda-runtime=12.6 \\\n --with-cuda-cc=75 \\\n --with-scalapack=no","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:54:33.189143Z","iopub.execute_input":"2026-07-08T08:54:33.189417Z","iopub.status.idle":"2026-07-08T08:54:42.236408Z","shell.execute_reply.started":"2026-07-08T08:54:33.189389Z","shell.execute_reply":"2026-07-08T08:54:42.235763Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"/kaggle/working/q-e-qe-7.5\ndirectory KCW/PP : okk ok okkokCI : ok\nall dependencies updated successfully\nRunning configure as ./install/configure FC=nvfortran F90=nvfortran F77=nvfortran MPIF90=nvfortran CC=nvc CXX=nvc++ LD=nvfortran --with-cuda=yes --with-cuda-runtime=12.6 --with-cuda-cc=75 --with-scalapack=no\nconfigure: WARNING: you should use --build, --host, --target\nchecking build system type... x86_64-pc-linux-gnu\nchecking ARCH... x86_64\nchecking setting AR... ... ar\nchecking setting ARFLAGS... ... ruv\nchecking whether the Fortran compiler works... yes\nchecking for Fortran compiler default output file name... a.out\nchecking for suffix of executables... \nchecking whether we are cross compiling... no\nchecking for suffix of object files... o\nchecking whether we are using the GNU Fortran compiler... no\nchecking whether nvfortran accepts -g... yes\nchecking for Fortran flag to compile .f90 files... none\nchecking for nvfortran... nvfortran\nchecking whether we are using the GNU Fortran compiler... no\nchecking whether nvfortran accepts -g... yes\nchecking version of nvfortran... nvfortran 24.11-0\nconfigure: WARNING: Check whether user-supplied F90 is consistent with MPIF90 !!! \nsetting F90... nvfortran\nsetting MPIF90... nvfortran\nchecking whether we are using the GNU C compiler... yes\nchecking whether nvc accepts -g... yes\nchecking for nvc option to accept ISO C89... none needed\nsetting CC... nvc\nsetting CFLAGS... -O3\nusing F90... nvfortran\nsetting FFLAGS... -fast\nsetting F90FLAGS... -fast -Mcache_align -Mpreprocess -Mlarge_arrays\nsetting FFLAGS_NOOPT... -O0\nsetting FFLAGS_NOMAIN... -Mnomain\nsetting CPP... cpp\nsetting CPPFLAGS... -P -traditional -Uvector\nsetting LD... nvfortran\nsetting LDFLAGS...\nchecking whether Fortran compiler accepts -cuda -gpu=cuda12.6... yes\nchecking whether make sets $(MAKE)... yes\nchecking whether Fortran files must be preprocessed... no\nchecking for library containing dgemm... -lmkl_intel_lp64\nsetting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nchecking FFT... \nchecking MASS... \nchecking for library containing mpi_init... no\nchecking ELPA... \nchecking for Environ... not used\nchecking if legacy plugins are enabled ... no\nchecking for ranlib... ranlib\nchecking for wget... wget -O\nsetting WGET... wget -O\nchecking for git... git\nsetting DFLAGS... -D__PGI -D__CUDA -D__DFTI\nsetting IFLAGS... -I. -I$(TOPDIR)/include -I/opt/intel/mkl/include\nconfigure: creating ./config.status\nconfig.status: creating install/make_lapack.inc\nconfig.status: creating include/configure.h\nconfig.status: creating make.inc\nconfig.status: creating configure.msg\nconfig.status: creating install/make_wannier90.inc\n--------------------------------------------------------------------\nESPRESSO can take advantage of several optimized numerical libraries\n(essl, fftw, mkl...). This configure script attempts to find them,\nbut may fail if they have been installed in non-standard locations.\nIf a required library is not found, the local copy will be compiled.\n\nThe following libraries have been found:\n BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\n LAPACK_LIBS=\n FFT_LIBS=\n \n \n\nPlease check if this is what you expect.\n\nIf any libraries are missing, you may specify a list of directories\nto search and retry, as follows:\n ./configure LIBDIRS=\"list of directories, separated by spaces\"\n\nParallel environment not detected \\(is this a parallel machine?\\).\\\nConfigured for compilation of serial executables.\n\nFor more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).\n--------------------------------------------------------------------\nconfigure: success\n","output_type":"stream"}],"execution_count":7},{"cell_type":"markdown","source":"If final output shows configure: success, continue. Otherwise, search for documentation or use AI to help troubleshoot.","metadata":{}},{"cell_type":"code","source":"from pathlib import Path\nimport re\n\npath = Path(\"/kaggle/working/q-e-qe-7.5/make.inc\")\ntext = path.read_text()\n\nnew_lines = []\nfor line in text.splitlines():\n if line.strip().startswith(\"DFLAGS\"):\n line = re.sub(r\"-D__DFTI\\b\", \"\", line)\n line = re.sub(r\"-D__FFTW3\\b\", \"\", line)\n line = re.sub(r\"-D__FFTW\\b\", \"\", line)\n line = line.rstrip() + \" -D__FFTW\"\n new_lines.append(line)\n\npath.write_text(\"\\n\".join(new_lines) + \"\\n\")\n\nprint(\"Updated DFLAGS:\")\nfor line in new_lines:\n if line.strip().startswith(\"DFLAGS\"):\n print(line)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:54:52.774405Z","iopub.execute_input":"2026-07-08T08:54:52.775201Z","iopub.status.idle":"2026-07-08T08:54:52.782534Z","shell.execute_reply.started":"2026-07-08T08:54:52.775166Z","shell.execute_reply":"2026-07-08T08:54:52.781979Z"}},"outputs":[{"name":"stdout","text":"Updated DFLAGS:\nDFLAGS = -D__PGI -D__CUDA -D__FFTW\n","output_type":"stream"}],"execution_count":8},{"cell_type":"markdown","source":"## 5. Compile and Run","metadata":{}},{"cell_type":"markdown","source":"The below code may take a few minutes to run. **Do not** interrupt execution. In case of errors saying certain parts are not there/broken, remove the comment on the cell below the given one. Then run the below cell and re-comment.","metadata":{}},{"cell_type":"code","source":"!cd /kaggle/working/q-e-qe-7.5/bin\n!make pw -j4 2>&1\n#!make cp -j4 2>&1","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-07-08T08:54:57.796153Z","iopub.execute_input":"2026-07-08T08:54:57.796973Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"/bin/bash: line 1: cd: /kaggle/working/q-e-qe-7.5/bin: No such file or directory\ntest -d bin || mkdir bin\n( cd UtilXlib ; make TLDEPS= all || exit 1 )\ncd install ; make -f extlibs_makefile libcuda\n( cd FFTXlib ; make TLDEPS= all || exit 1 )\ncd install ; make -f extlibs_makefile libmbd\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/UtilXlib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c parallel_include.f90 -o parallel_include.o\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/install'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/FFTXlib'\n( cd src ; make all || exit 1 )\ninitializing external/devxlib submodule ...\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/install'\ninitializing external/mbd submodule ...\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/FFTXlib/src'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_param.f90 -o fft_param.o\n","output_type":"stream"},{"name":"stderr","text":"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n<>:5: SyntaxWarning: invalid escape sequence '\\s'\n/tmp/ipykernel_57/1749368091.py:5: SyntaxWarning: invalid escape sequence '\\s'\n content = re.sub(r'^DFLAGS\\s*=(.*)$',\n","output_type":"stream"},{"name":"stdout","text":"\u001b[33mhint: Using 'master' as the name for the initial branch. This default branch name\u001b[m\n\u001b[33mhint: is subject to change. To configure the initial branch name to use in all\u001b[m\n\u001b[33mhint: Using 'master' as the name for the initial branch. This default branch name\u001b[m\n\u001b[33mhint: is subject to change. To configure the initial branch name to use in all\u001b[m\n\u001b[33mhint: of your new repositories, which will suppress this warning, call:\u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: \tgit config --global init.defaultBranch \u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: Names commonly chosen instead of 'master' are 'main', 'trunk' and\u001b[m\n\u001b[33mhint: 'development'. The just-created branch can be renamed via this command:\u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: \tgit branch -m \u001b[m\n\u001b[33mhint: of your new repositories, which will suppress this warning, call:\u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: \tgit config --global init.defaultBranch \u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: Names commonly chosen instead of 'master' are 'main', 'trunk' and\u001b[m\n\u001b[33mhint: 'development'. The just-created branch can be renamed via this command:\u001b[m\n\u001b[33mhint: \u001b[m\n\u001b[33mhint: \tgit branch -m \u001b[m\nInitialized empty Git repository in /kaggle/working/q-e-qe-7.5/external/devxlib/.git/\nInitialized empty Git repository in /kaggle/working/q-e-qe-7.5/external/mbd/.git/\nremote: Enumerating objects: 84, done.\u001b[K\nremote: Counting objects: 100% (84/84), done.\u001b[K\nremote: Compressing objects: 100% (82/82), done.\u001b[K\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fftw_interfaces.f90 -o fftw_interfaces.o\nremote: Total 84 (delta 3), reused 23 (delta 0), pack-reused 0 (from 0)\u001b[K\nUnpacking objects: 100% (84/84), 112.33 KiB | 3.04 MiB/s, done.\nFrom https://github.com/libmbd/libmbd\n * branch 89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd -> FETCH_HEAD\nSwitched to a new branch 'recorded_HEAD'\nif test ! -d ../MBD; then \\\n mkdir ../MBD; \\\n cd /kaggle/working/q-e-qe-7.5//external/mbd/src; \\\nexport FXX=nvfortran; export FXXOPT=\"-fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include \"; \\\nmake -f ../../mbd.make; cp *.mod *.a /kaggle/working/q-e-qe-7.5//MBD; cd ../../.. ;fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/external/mbd/src'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_constants.f90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c nvtx_wrapper.f90 -o nvtx_wrapper.o\nremote: Enumerating objects: 117, done.\u001b[K\nremote: Counting objects: 100% (117/117), done.\u001b[K\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.FFTW3.f90 -o fft_scalar.FFTW3.o\nremote: Compressing objects: 100% (104/104), done.\u001b[K\nsed -e 's/@PROJECT_VERSION_MAJOR@/0/' mbd_version.f90.in > mbd_version.f90\nsed -i -e 's/@PROJECT_VERSION_MINOR@/13/' mbd_version.f90\nsed -i -e 's/@PROJECT_VERSION_PATCH@/0/' mbd_version.f90\nsed -i -e 's/@PROJECT_VERSION_SUFFIX@/0/' mbd_version.f90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_gradients.f90\nremote: Total 117 (delta 16), reused 68 (delta 8), pack-reused 0 (from 0)\u001b[K\nReceiving objects: 100% (117/117), 5.07 MiB | 40.90 MiB/s, done.\nResolving deltas: 100% (16/16), done.\nFrom https://gitlab.com/max-centre/components/devicexlib\n * branch a6b89ef77b1ceda48e967921f1f5488d2df9226d -> FETCH_HEAD\nNVFORTRAN-W-0006-Input file empty (fft_scalar.FFTW3.f90)\nNVFORTRAN/x86-64 Linux 24.11-0: compilation completed with warnings\nSwitched to a new branch 'recorded_HEAD'\ncd /kaggle/working/q-e-qe-7.5//external/devxlib/src; \\\nln -fs /kaggle/working/q-e-qe-7.5//make.inc ../; \\\nmake all; \\\ntouch /kaggle/working/q-e-qe-7.5//install/libcuda_devxlib # do not download and configure again\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/external/devxlib/src'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_auxfunc_mod.f90 -o device_auxfunc_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.SX6.f90 -o fft_scalar.SX6.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_defaults.f90\nNVFORTRAN-W-0921-Redefinition of symbol __CUDA (device_auxfunc_mod.f90: 13)\nNVFORTRAN-W-0006-Input file empty (fft_scalar.SX6.f90)\nNVFORTRAN/x86-64 Linux 24.11-0: compilation completed with warnings\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.cuFFT.f90 -o fft_scalar.cuFFT.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_linalg.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_fbuff.f90 -o device_fbuff.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c cptimer.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c copy.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_version.f90\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c c_mkdir.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_utils.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c device_helper.f90 -o device_helper.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_damping.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_smallbox.f90 -o fft_smallbox.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_formulas.f90\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c fftw.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c fftw_sp.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_lapack.f90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_vdw_param.f90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_matrix.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_geom.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_dipole.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_memcpy_mod.f90 -o device_memcpy_mod.o\nNVFORTRAN-W-0921-Redefinition of symbol __CUDA (device_memcpy_mod.f90: 13)\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_memcpy.f90 -o device_memcpy.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_ts.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_coulomb.f90\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c eval_infix.c\n\u001b[01m\u001b[0m\u001b[01m\"eval_infix.c\", line 431\u001b[0m: \u001b[01;35mwarning\u001b[0m: statement is unreachable [code_is_unreachable]\n return EOL;\n ^\n\n\u001b[01;36m\u001b[0m\u001b[01;36mRemark\u001b[0m: individual warnings can be suppressed with \"--diag_suppress \"\n\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c find_free_unit.f90 -o find_free_unit.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c fletcher32.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c md5.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c md5_from_file.c\n\u001b[01m\u001b[0m\u001b[01m\"md5_from_file.c\", line 79\u001b[0m: \u001b[01;35mwarning\u001b[0m: parameter \u001b[01m\"err\"\u001b[0m was set but never used [set_but_not_used]\n void get_md5(const char *file, char *md5, int err)\n ^\n\n\u001b[01;36m\u001b[0m\u001b[01;36mRemark\u001b[0m: individual warnings can be suppressed with \"--diag_suppress \"\n\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_density.f90\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c memstat.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c memusage.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c mem_counter.f90 -o mem_counter.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c ptrace.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c util_param.f90 -o util_param.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c clib_wrappers.f90 -o clib_wrappers.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_hamiltonian.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c clocks_handler.f90 -o clocks_handler.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_rpa.F90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c mp.f90 -o mp.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_scs.f90\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd_methods.F90\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c fftw_dp.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mbd.F90\nar -r libmbd.a mbd.o mbd_constants.o mbd_coulomb.o mbd_damping.o mbd_defaults.o mbd_density.o mbd_dipole.o mbd_formulas.o mbd_geom.o mbd_gradients.o mbd_hamiltonian.o mbd_lapack.o mbd_linalg.o mbd_matrix.o mbd_methods.o mbd_rpa.o mbd_scs.o mbd_ts.o mbd_utils.o mbd_version.o mbd_vdw_param.o\nar: creating libmbd.a\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/external/mbd/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/install'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_error.f90 -o fft_error.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_auxfunc.f90 -o device_auxfunc.o\n( cd XClib ; make TLDEPS= all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/XClib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xclib_utils_and_para.f90 -o xclib_utils_and_para.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_kind.f90 -o qe_kind.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c pbecor.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c data_buffer.f90 -o data_buffer.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c beefun.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c error_handler.f90 -o error_handler.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c mp_bands_util.f90 -o mp_bands_util.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c fletcher32_mod.f90 -o fletcher32_mod.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c timer.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c mp_base.f90 -o mp_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c timer_mod.f90 -o timer_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c device_fbuff_mod.f90 -o device_fbuff_mod.o\nNVFORTRAN-W-0921-Redefinition of symbol __CUDA (device_fbuff_mod.f90: 13)\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5/external/devxlib//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5/external/devxlib//include -I/opt/intel/mkl/include -c deviceXlib_mod.f90 -o deviceXlib_mod.o\nNVFORTRAN-W-0921-Redefinition of symbol __CUDA (deviceXlib_mod.f90: 13)\nar ruv libdevXlib.a deviceXlib_mod.o device_memcpy.o device_memcpy_mod.o device_auxfunc.o device_auxfunc_mod.o device_fbuff.o device_fbuff_mod.o timer.o timer_mod.o\nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libdevXlib.a\na - deviceXlib_mod.o\na - device_memcpy.o\na - device_memcpy_mod.o\na - device_auxfunc.o\na - device_auxfunc_mod.o\na - device_fbuff.o\na - device_fbuff_mod.o\na - timer.o\na - timer_mod.o\nranlib libdevXlib.a\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/external/devxlib/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/install'\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c fft_stick.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c mp_base_gpu.f90 -o mp_base_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xclib_error.f90 -o xclib_error.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_constants.f90 -o qe_constants.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c dft_setting_params.f90 -o dft_setting_params.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_funct_corr_lda_lsda.f90 -o qe_funct_corr_lda_lsda.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_funct_exch_lda_lsda.f90 -o qe_funct_exch_lda_lsda.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_support.f90 -o fft_support.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c print_mem.f90 -o print_mem.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_funct_exch_gga.f90 -o qe_funct_exch_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_beef_interface.f90 -o xc_beef_interface.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c set_mpi_comm_4_solvers.f90 -o set_mpi_comm_4_solvers.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c thread_util.f90 -o thread_util.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c stick_base.f90 -o stick_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_drivers_lda_lsda.f90 -o qe_drivers_lda_lsda.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c divide.f90 -o divide.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.DFTI.f90 -o fft_scalar.DFTI.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I. -c export_gstart_2_solvers.f90 -o export_gstart_2_solvers.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_dft_list.f90 -o qe_dft_list.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.ESSL.f90 -o fft_scalar.ESSL.o\nar ruv libutil.a clib_wrappers.o clocks_handler.o cptimer.o copy.o c_mkdir.o device_helper.o divide.o data_buffer.o eval_infix.o error_handler.o export_gstart_2_solvers.o find_free_unit.o fletcher32_mod.o fletcher32.o md5.o md5_from_file.o memstat.o memusage.o mem_counter.o mp.o mp_base.o mp_base_gpu.o mp_bands_util.o parallel_include.o print_mem.o ptrace.o set_mpi_comm_4_solvers.o util_param.o thread_util.o nvtx_wrapper.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libutil.a\na - clib_wrappers.o\na - clocks_handler.o\na - cptimer.o\na - copy.o\na - c_mkdir.o\na - device_helper.o\na - divide.o\na - data_buffer.o\na - eval_infix.o\na - error_handler.o\na - export_gstart_2_solvers.o\na - find_free_unit.o\na - fletcher32_mod.o\na - fletcher32.o\na - md5.o\na - md5_from_file.o\na - memstat.o\na - memusage.o\na - mem_counter.o\na - mp.o\na - mp_base.o\na - mp_base_gpu.o\na - mp_bands_util.o\na - parallel_include.o\na - print_mem.o\na - ptrace.o\na - set_mpi_comm_4_solvers.o\na - util_param.o\na - thread_util.o\na - nvtx_wrapper.o\nranlib libutil.a \nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/UtilXlib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.FFTW.f90 -o fft_scalar.FFTW.o\nNVFORTRAN-W-0006-Input file empty (fft_scalar.ESSL.f90)\nNVFORTRAN/x86-64 Linux 24.11-0: compilation completed with warnings\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_funct_corr_gga.f90 -o qe_funct_corr_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_drivers_d_lda_lsda.f90 -o qe_drivers_d_lda_lsda.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_types.f90 -o fft_types.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scalar.f90 -o fft_scalar.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_wrapper_lda_lsda.f90 -o xc_wrapper_lda_lsda.o\n( cd LAXlib ; make TLDEPS= all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/LAXlib'\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib.h -o laxlib.fh\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib_hi.h -o laxlib_hi.fh\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib_kinds.h -o laxlib_kinds.fh\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib_low.h -o laxlib_low.fh\n( cd upflib ; make TLDEPS= all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/upflib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_kinds.f90 -o upf_kinds.o\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib_mid.h -o laxlib_mid.fh\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include laxlib_param.h -o laxlib_param.fh\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c la_types.f90 -o la_types.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c dft_setting_routines.f90 -o dft_setting_routines.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_io.f90 -o upf_io.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c la_param.f90 -o la_param.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_params.f90 -o upf_params.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_utils.f90 -o upf_utils.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c la_module.f90 -o la_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_invmat.f90 -o upf_invmat.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_funct_mgga.f90 -o qe_funct_mgga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c paw_variables.f90 -o paw_variables.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c atomic_number.f90 -o atomic_number.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c dylmr2.f90 -o dylmr2.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c dspev_drv.f90 -o dspev_drv.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c splinelib.f90 -o splinelib.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c scatter_mod.f90 -o scatter_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c xmltools.f90 -o xmltools.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c mp_diag.f90 -o mp_diag.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c zhpev_drv.f90 -o zhpev_drv.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scatter_2d.f90 -o fft_scatter_2d.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c spinor.f90 -o spinor.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_buffers.f90 -o fft_buffers.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c sph_ind.f90 -o sph_ind.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c simpsn.f90 -o simpsn.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c rdiaghg.f90 -o rdiaghg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_parallel_include.f90 -o upf_parallel_include.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scatter_2d_gpu.f90 -o fft_scatter_2d_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c ylmr2_gpu.f90 -o ylmr2_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_drivers_gga.f90 -o qe_drivers_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c ptoolkit.f90 -o ptoolkit.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_ggen.f90 -o fft_ggen.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c dom.f90 -o dom.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_drivers_mgga.f90 -o qe_drivers_mgga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scatter.f90 -o fft_scatter.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c wxml.f90 -o wxml.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_wrapper_d_lda_lsda.f90 -o xc_wrapper_d_lda_lsda.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_const.f90 -o upf_const.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c pseudo_types.f90 -o pseudo_types.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_wrapper_gga.f90 -o xc_wrapper_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_parallel_2d.f90 -o fft_parallel_2d.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c sph_bes.f90 -o sph_bes.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_wrapper_mgga.f90 -o xc_wrapper_mgga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_lib.f90 -o xc_lib.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_auxtools.f90 -o upf_auxtools.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c qe_drivers_d_gga.f90 -o qe_drivers_d_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_smallbox_type.f90 -o fft_smallbox_type.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_error.f90 -o upf_error.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c write_upf_new.f90 -o write_upf_new.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c tg_gather.f90 -o tg_gather.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib/ -c xc_wrapper_d_gga.f90 -o xc_wrapper_d_gga.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c ylmr2.f90 -o ylmr2.o\nar ruv xc_lib.a xclib_utils_and_para.o xclib_error.o qe_kind.o qe_constants.o dft_setting_params.o dft_setting_routines.o qe_dft_list.o qe_funct_corr_lda_lsda.o qe_funct_exch_lda_lsda.o qe_funct_corr_gga.o qe_funct_exch_gga.o qe_funct_mgga.o xc_beef_interface.o qe_drivers_lda_lsda.o qe_drivers_d_lda_lsda.o qe_drivers_gga.o qe_drivers_d_gga.o qe_drivers_mgga.o xc_wrapper_d_gga.o xc_wrapper_d_lda_lsda.o xc_wrapper_gga.o xc_wrapper_lda_lsda.o xc_wrapper_mgga.o xc_lib.o pbecor.o beefun.o\nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating xc_lib.a\na - xclib_utils_and_para.o\na - xclib_error.o\na - qe_kind.o\na - qe_constants.o\na - dft_setting_params.o\na - dft_setting_routines.o\na - qe_dft_list.o\na - qe_funct_corr_lda_lsda.o\na - qe_funct_exch_lda_lsda.o\na - qe_funct_corr_gga.o\na - qe_funct_exch_gga.o\na - qe_funct_mgga.o\na - xc_beef_interface.o\na - qe_drivers_lda_lsda.o\na - qe_drivers_d_lda_lsda.o\na - qe_drivers_gga.o\na - qe_drivers_d_gga.o\na - qe_drivers_mgga.o\na - xc_wrapper_d_gga.o\na - xc_wrapper_d_lda_lsda.o\na - xc_wrapper_gga.o\na - xc_wrapper_lda_lsda.o\na - xc_wrapper_mgga.o\na - xc_lib.o\na - pbecor.o\na - beefun.o\nranlib xc_lib.a\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/XClib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c virtual_v2.f90 -o virtual_v2.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c transto.f90 -o transto.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_helper_subroutines.f90 -o fft_helper_subroutines.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c casino_pp.f90 -o casino_pp.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c distools.f90 -o distools.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c la_error.f90 -o la_error.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c la_helper.f90 -o la_helper.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c cdiaghg.f90 -o cdiaghg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_scatter_gpu.f90 -o fft_scatter_gpu.o\nar ruv libqela.a la_types.o la_error.o la_module.o la_helper.o cdiaghg.o rdiaghg.o dspev_drv.o ptoolkit.o transto.o distools.o zhpev_drv.o mp_diag.o la_param.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libqela.a\na - la_types.o\na - la_error.o\na - la_module.o\na - la_helper.o\na - cdiaghg.o\na - rdiaghg.o\na - dspev_drv.o\na - ptoolkit.o\na - transto.o\na - distools.o\na - zhpev_drv.o\na - mp_diag.o\na - la_param.o\nranlib libqela.a \nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/LAXlib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c radial_grids.f90 -o radial_grids.o\n( cd KS_Solvers ; make TLDEPS= all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers'\nMakefile:80: warning: overriding recipe for target 'librmm'\nMakefile:72: warning: ignoring old recipe for target 'librmm'\nif test -d Davidson_RCI ; then \\\n( cd Davidson_RCI ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/Davidson_RCI'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c david_rci.f90 -o david_rci.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c uspp_param.f90 -o uspp_param.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_interfaces.f90 -o fft_interfaces.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c gth.f90 -o gth.o\nar ruv libdavid_rci.a david_rci.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libdavid_rci.a\na - david_rci.o\nranlib libdavid_rci.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/Davidson_RCI'\nif test -d Davidson ; then \\\n ( cd Davidson ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/Davidson'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg.f90 -o cegterg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_parallel.f90 -o fft_parallel.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_interpolate.f90 -o fft_interpolate.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_spinorb.f90 -o upf_spinorb.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_cpmd.f90 -o read_cpmd.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg.f90 -o regterg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -c fft_fwinv.f90 -o fft_fwinv.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_fhi.f90 -o read_fhi.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_ncpp.f90 -o read_ncpp.o\nar ruv libqefft.a scatter_mod.o fft_scatter_2d.o fft_scatter_gpu.o fft_scatter_2d_gpu.o fft_ggen.o fft_fwinv.o fft_scalar.o fft_scalar.DFTI.o fft_scalar.ESSL.o fft_scalar.FFTW.o fft_scatter.o fft_scalar.cuFFT.o fftw_interfaces.o fft_scalar.FFTW3.o fft_scalar.SX6.o fft_parallel.o fft_parallel_2d.o fft_interfaces.o fft_interpolate.o stick_base.o fftw.o fftw_sp.o fftw_dp.o fft_smallbox.o fft_smallbox_type.o fft_support.o fft_error.o fft_stick.o fft_types.o tg_gather.o fft_helper_subroutines.o fft_param.o fft_buffers.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libqefft.a\na - scatter_mod.o\na - fft_scatter_2d.o\na - fft_scatter_gpu.o\na - fft_scatter_2d_gpu.o\na - fft_ggen.o\na - fft_fwinv.o\na - fft_scalar.o\na - fft_scalar.DFTI.o\na - fft_scalar.ESSL.o\na - fft_scalar.FFTW.o\na - fft_scatter.o\na - fft_scalar.cuFFT.o\na - fftw_interfaces.o\na - fft_scalar.FFTW3.o\na - fft_scalar.SX6.o\na - fft_parallel.o\na - fft_parallel_2d.o\na - fft_interfaces.o\na - fft_interpolate.o\na - stick_base.o\na - fftw.o\na - fftw_sp.o\na - fftw_dp.o\na - fft_smallbox.o\na - fft_smallbox_type.o\na - fft_support.o\na - fft_error.o\na - fft_stick.o\na - fft_types.o\na - tg_gather.o\na - fft_helper_subroutines.o\na - fft_param.o\na - fft_buffers.o\nranlib libqefft.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/FFTXlib/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/FFTXlib'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_psml.f90 -o read_psml.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg_gpu.f90 -o cegterg_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg_gpu.f90 -o regterg_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_upf_new.f90 -o read_upf_new.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_upf_v1.f90 -o read_upf_v1.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_uspp.f90 -o read_uspp.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_ions.f90 -o upf_ions.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upf_to_internal.f90 -o upf_to_internal.o\nar ruv libdavid.a cegterg.o regterg.o cegterg_gpu.o regterg_gpu.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libdavid.a\na - cegterg.o\na - regterg.o\na - cegterg_gpu.o\na - regterg_gpu.o\nranlib libdavid.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/Davidson'\nif test -d CG ; then \\\n ( cd CG ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/CG'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c ccgdiagg.f90 -o ccgdiagg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c rcgdiagg.f90 -o rcgdiagg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c upfconv.f90 -o upfconv.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c casino2upf.f90 -o casino2upf.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c atom.f90 -o atom.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c uspp.f90 -o uspp.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c init_us_0.f90 -o init_us_0.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c init_us_b0.f90 -o init_us_b0.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c read_ps.f90 -o read_ps.o\nar ruv libcg.a ccgdiagg.o rcgdiagg.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libcg.a\na - ccgdiagg.o\na - rcgdiagg.o\nranlib libcg.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/CG'\nif test -d ParO ; then \\\n ( cd ParO ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/ParO'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma.f90 -o paro_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma_new.f90 -o paro_gamma_new.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c atwfc_mod.f90 -o atwfc_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k.f90 -o paro_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k_new.f90 -o paro_k_new.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_gamma.f90 -o pcg_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c beta_mod.f90 -o beta_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c qrad_mod.f90 -o qrad_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c rhoat_mod.f90 -o rhoat_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c rhoc_mod.f90 -o rhoc_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_k.f90 -o pcg_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_gamma.f90 -o bpcg_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_k.f90 -o bpcg_k.o\nNVFORTRAN-W-0155-Constant or Parameter used in data clause - maxter (bpcg_gamma.f90: 304)\nNVFORTRAN-W-0155-Constant or Parameter used in data clause - maxter (bpcg_k.f90: 300)\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c vloc_mod.f90 -o vloc_mod.o\n 0 inform, 1 warnings, 0 severes, 0 fatal for bpcg_gamma\n 0 inform, 1 warnings, 0 severes, 0 fatal for bpcg_k\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c qvan2.f90 -o qvan2.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c dqvan2.f90 -o dqvan2.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c gen_us_dj.f90 -o gen_us_dj.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c gen_us_dy.f90 -o gen_us_dy.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c init_us_1.f90 -o init_us_1.o\nar ruv libparo.a paro_gamma.o paro_gamma_new.o paro_k.o paro_k_new.o pcg_gamma.o pcg_k.o bpcg_gamma.o bpcg_k.o\nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libparo.a\na - paro_gamma.o\na - paro_gamma_new.o\na - paro_k.o\na - paro_k_new.o\na - pcg_gamma.o\na - pcg_k.o\na - bpcg_gamma.o\na - bpcg_k.o\nranlib libparo.a\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/ParO'\nif test -d RMM ; then \\\n ( cd RMM ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/RMM'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c crmmdiagg.f90 -o crmmdiagg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c rrmmdiagg.f90 -o rrmmdiagg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I../UtilXlib -I. -c init_us_2_acc.f90 -o init_us_2_acc.o\nnvfortran -cuda -gpu=cc75,cuda12.6 -acc -o virtual_v2.x virtual_v2.o atom.o atomic_number.o dylmr2.o gth.o paw_variables.o pseudo_types.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o ylmr2_gpu.o dom.o wxml.o -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nnvfortran -cuda -gpu=cc75,cuda12.6 -acc -o upfconv.x upfconv.o casino_pp.o atom.o atomic_number.o dylmr2.o gth.o paw_variables.o pseudo_types.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o ylmr2_gpu.o dom.o wxml.o -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nnvfortran -cuda -gpu=cc75,cuda12.6 -acc -o casino2upf.x casino2upf.o casino_pp.o atom.o atomic_number.o dylmr2.o gth.o paw_variables.o pseudo_types.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o ylmr2_gpu.o dom.o wxml.o -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nar ruv libupf.a atwfc_mod.o beta_mod.o qrad_mod.o rhoat_mod.o rhoc_mod.o vloc_mod.o qvan2.o dqvan2.o gen_us_dj.o gen_us_dy.o init_us_0.o init_us_b0.o init_us_1.o init_us_2_acc.o atom.o atomic_number.o dylmr2.o gth.o paw_variables.o pseudo_types.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o ylmr2_gpu.o dom.o wxml.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libupf.a\na - atwfc_mod.o\na - beta_mod.o\na - qrad_mod.o\na - rhoat_mod.o\na - rhoc_mod.o\na - vloc_mod.o\na - qvan2.o\na - dqvan2.o\na - gen_us_dj.o\na - gen_us_dy.o\na - init_us_0.o\na - init_us_b0.o\na - init_us_1.o\na - init_us_2_acc.o\na - atom.o\na - atomic_number.o\na - dylmr2.o\na - gth.o\na - paw_variables.o\na - pseudo_types.o\na - radial_grids.o\na - read_cpmd.o\na - read_fhi.o\na - read_ncpp.o\na - read_ps.o\na - read_psml.o\na - read_upf_new.o\na - read_upf_v1.o\na - read_uspp.o\na - spinor.o\na - sph_ind.o\na - sph_bes.o\na - splinelib.o\na - simpsn.o\na - upf_auxtools.o\na - upf_const.o\na - upf_error.o\na - upf_invmat.o\na - upf_io.o\na - upf_ions.o\na - upf_kinds.o\na - upf_params.o\na - upf_parallel_include.o\na - upf_spinorb.o\na - upf_to_internal.o\na - upf_utils.o\na - uspp.o\na - uspp_param.o\na - write_upf_new.o\na - xmltools.o\na - ylmr2.o\na - ylmr2_gpu.o\na - dom.o\na - wxml.o\nranlib libupf.a \nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/upflib'\n( cd Modules ; make TLDEPS= all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.5/Modules'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c kind.f90 -o kind.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c parameters.f90 -o parameters.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c io_global.f90 -o io_global.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_bands.f90 -o mp_bands.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c noncol.f90 -o noncol.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c bspline.f90 -o bspline.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fft_base.f90 -o fft_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c coulomb_vcut.f90 -o coulomb_vcut.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c environ_api_stub.f90 -o environ_api_stub.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_pools.f90 -o mp_pools.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qeh5_module.f90 -o qeh5_module.o\nar ruv librmm.a crmmdiagg.o rrmmdiagg.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating librmm.a\na - crmmdiagg.o\na - rrmmdiagg.o\nranlib librmm.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/RMM'\nif test -d DENSE ; then \\\n ( cd DENSE ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/DENSE'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_gamma.f90 -o rotate_HSpsi_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_k.f90 -o rotate_HSpsi_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_gamma.f90 -o rotate_wfc_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c version.f90 -o version.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fsockets.f90 -o fsockets.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c lmdif.f90 -o lmdif.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c plugin_flags.f90 -o plugin_flags.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mdiis.f90 -o mdiis.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_k.f90 -o rotate_wfc_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_driver.f90 -o rotate_driver.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_k.f90 -o rotate_xpsi_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_wave.f90 -o mp_wave.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_gamma.f90 -o rotate_xpsi_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c open_close_input_file.f90 -o open_close_input_file.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c plugin_arguments.f90 -o plugin_arguments.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c plugin_variables.f90 -o plugin_variables.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_gamma.f90 -o gram_schmidt_gamma.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wypos.f90 -o wypos.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c run_info.f90 -o run_info.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_k.f90 -o gram_schmidt_k.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c space_group.f90 -o space_group.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c set_vdw_corr.f90 -o set_vdw_corr.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_types_module.f90 -o qes_types_module.o\nar ruv libdense.a rotate_HSpsi_gamma.o rotate_HSpsi_k.o rotate_wfc_gamma.o rotate_wfc_k.o rotate_driver.o rotate_xpsi_k.o rotate_xpsi_gamma.o gram_schmidt_gamma.o gram_schmidt_k.o \nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libdense.a\na - rotate_HSpsi_gamma.o\na - rotate_HSpsi_k.o\na - rotate_wfc_gamma.o\na - rotate_wfc_k.o\na - rotate_driver.o\na - rotate_xpsi_k.o\na - rotate_xpsi_gamma.o\na - gram_schmidt_gamma.o\na - gram_schmidt_k.o\nranlib libdense.a \nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers/DENSE'\nif test -d NewSolver ; then \\\n ( cd NewSolver ; make all || exit 1 ) ; fi\nar ruv libks_solvers.a Davidson_RCI/david_rci.o Davidson/cegterg.o Davidson/regterg.o CG/ccgdiagg.o CG/rcgdiagg.o ParO/bpcg_gamma.o ParO/bpcg_k.o ParO/paro_gamma.o ParO/pcg_gamma.o ParO/paro_k.o ParO/pcg_k.o ParO/paro_gamma_new.o ParO/paro_k_new.o DENSE/rotate_HSpsi_gamma.o DENSE/rotate_HSpsi_k.o DENSE/rotate_wfc_gamma.o DENSE/rotate_wfc_k.o DENSE/rotate_driver.o DENSE/gram_schmidt_gamma.o DENSE/gram_schmidt_k.o DENSE/rotate_xpsi_gamma.o DENSE/rotate_xpsi_k.o RMM/crmmdiagg.o RMM/rrmmdiagg.o Davidson/cegterg_gpu.o Davidson/regterg_gpu.o\nar: `u' modifier ignored since `D' is the default (see `U')\nar: creating libks_solvers.a\na - Davidson_RCI/david_rci.o\na - Davidson/cegterg.o\na - Davidson/regterg.o\na - CG/ccgdiagg.o\na - CG/rcgdiagg.o\na - ParO/bpcg_gamma.o\na - ParO/bpcg_k.o\na - ParO/paro_gamma.o\na - ParO/pcg_gamma.o\na - ParO/paro_k.o\na - ParO/pcg_k.o\na - ParO/paro_gamma_new.o\na - ParO/paro_k_new.o\na - DENSE/rotate_HSpsi_gamma.o\na - DENSE/rotate_HSpsi_k.o\na - DENSE/rotate_wfc_gamma.o\na - DENSE/rotate_wfc_k.o\na - DENSE/rotate_driver.o\na - DENSE/gram_schmidt_gamma.o\na - DENSE/gram_schmidt_k.o\na - DENSE/rotate_xpsi_gamma.o\na - DENSE/rotate_xpsi_k.o\na - RMM/crmmdiagg.o\na - RMM/rrmmdiagg.o\na - Davidson/cegterg_gpu.o\na - Davidson/regterg_gpu.o\nranlib libks_solvers.a\ncpp -P -traditional -Uvector -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include ks_solver_interfaces.h -o ks_solver_interfaces.fh\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.5/KS_Solvers'\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c setqf.f90 -o setqf.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c timestep.f90 -o timestep.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c molecule_types.f90 -o molecule_types.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c zvscal.f90 -o zvscal.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wave_gauge.f90 -o wave_gauge.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c atom_weight.f90 -o atom_weight.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c capital.f90 -o capital.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c cryst_to_car.f90 -o cryst_to_car.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c expint.f90 -o expint.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c generate_k_along_lines.f90 -o generate_k_along_lines.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c has_xml.f90 -o has_xml.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c inpfile.f90 -o inpfile.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c int_to_char.f90 -o int_to_char.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c linpack.f90 -o linpack.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c matches.f90 -o matches.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c plot_io.f90 -o plot_io.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c radial_gradients.f90 -o radial_gradients.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c rgen.f90 -o rgen.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c recips.f90 -o recips.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c remove_tot_torque.f90 -o remove_tot_torque.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c sort.f90 -o sort.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c trimcheck.f90 -o trimcheck.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c test_input_file.f90 -o test_input_file.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c date_and_tim.f90 -o date_and_tim.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c volume.f90 -o volume.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c deviatoric.f90 -o deviatoric.o\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c customize_signals.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c qmmm_aux.c\nnvc -O3 -D__PGI -D__CUDA -D__FFTW -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -gpu=cc75,cuda12.6 -acc -c sockets.c\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_rism.f90 -o mp_rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c err_rism.f90 -o err_rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c solvmol.f90 -o solvmol.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c cryst_to_car_2d.f90 -o cryst_to_car_2d.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c lj_forcefield.f90 -o lj_forcefield.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_swap_ax_rism.f90 -o mp_swap_ax_rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c plot_rism.f90 -o plot_rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c rms_residual.f90 -o rms_residual.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c constants.f90 -o constants.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c control_flags.f90 -o control_flags.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c invmat.f90 -o invmat.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wannier_new.f90 -o wannier_new.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_images.f90 -o mp_images.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c recvec.f90 -o recvec.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_world.f90 -o mp_world.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c random_numbers.f90 -o random_numbers.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c cell_nose.f90 -o cell_nose.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c basic_algebra_routines.f90 -o basic_algebra_routines.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c io_files.f90 -o io_files.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c bz_form.f90 -o bz_form.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c set_signal.f90 -o set_signal.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c command_line_options.f90 -o command_line_options.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c electrons_base.f90 -o electrons_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fox_init_module.f90 -o fox_init_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fft_rho.f90 -o fft_rho.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fft_wave.f90 -o fft_wave.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c gvecw.f90 -o gvecw.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_exx.f90 -o mp_exx.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mp_global.f90 -o mp_global.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c printout_base.f90 -o printout_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c pw_dot.f90 -o pw_dot.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c recvec_subs.f90 -o recvec_subs.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c set_para_diag.f90 -o set_para_diag.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c copy_order_um_from_xml.f90 -o copy_order_um_from_xml.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wavefunctions.f90 -o wavefunctions.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c ws_base.f90 -o ws_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c io_base.f90 -o io_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_bcast_module.f90 -o qes_bcast_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_init_module.f90 -o qes_init_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_read_module.f90 -o qes_read_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_reset_module.f90 -o qes_reset_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_write_module.f90 -o qes_write_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qexsd_copy.f90 -o qexsd_copy.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c hdf5_qe.f90 -o hdf5_qe.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c xsf.f90 -o xsf.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wyckoff.f90 -o wyckoff.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c random_numbers_gpu.f90 -o random_numbers_gpu.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c latgen.f90 -o latgen.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wgauss.f90 -o wgauss.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c w0gauss.f90 -o w0gauss.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c w1gauss.f90 -o w1gauss.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c lauefft.f90 -o lauefft.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c radfft.f90 -o radfft.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c molecule_const.f90 -o molecule_const.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c suscept_g0.f90 -o suscept_g0.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c cell_base.f90 -o cell_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c input_parameters.f90 -o input_parameters.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c atomic_wfc_mod.f90 -o atomic_wfc_mod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c parser.f90 -o parser.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c ions_base.f90 -o ions_base.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c becmod.f90 -o becmod.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c bfgs_module.f90 -o bfgs_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c check_stop.f90 -o check_stop.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c compute_dipole.f90 -o compute_dipole.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c constraints_module.f90 -o constraints_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c dist.f90 -o dist.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c environ_base_module.f90 -o environ_base_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c environment.f90 -o environment.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c extffield.f90 -o extffield.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c fd_gradient.f90 -o fd_gradient.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c xc_rVV10.f90 -o xc_rVV10.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c xc_vdW_DF.f90 -o xc_vdW_DF.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c generate_function.f90 -o generate_function.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c gradutils.f90 -o gradutils.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c makov_payne.f90 -o makov_payne.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mm_dispersion.f90 -o mm_dispersion.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qmmm.f90 -o qmmm.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c read_namelists.f90 -o read_namelists.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c tsvdw.f90 -o tsvdw.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c wannier_gw.f90 -o wannier_gw.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qes_libs_module.f90 -o qes_libs_module.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qexsd_init.f90 -o qexsd_init.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c qexsd_input.f90 -o qexsd_input.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c recvec_3drism.f90 -o recvec_3drism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c xml_io_rism.f90 -o xml_io_rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c read_mol.f90 -o read_mol.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c lauefft_subs.f90 -o lauefft_subs.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c solvavg.f90 -o solvavg.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c scale_fft_3drism.f90 -o scale_fft_3drism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c scale_fft_lauerism.f90 -o scale_fft_lauerism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c additional_kpoints.f90 -o additional_kpoints.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c autopilot.f90 -o autopilot.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c ions_nose.f90 -o ions_nose.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c funct.f90 -o funct.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c read_cards.f90 -o read_cards.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c allocate_fft_3drism.f90 -o allocate_fft_3drism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c rism.f90 -o rism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c data_structure_3drism.f90 -o data_structure_3drism.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c read_solv.f90 -o read_solv.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c read_pseudo.f90 -o read_pseudo.o\nnvfortran -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc75,cuda12.6 -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I/kaggle/working/q-e-qe-7.5//external/devxlib/include -acc -I/kaggle/working/q-e-qe-7.5//external/devxlib/src -I. -I/kaggle/working/q-e-qe-7.5//include -I/opt/intel/mkl/include -I/kaggle/working/q-e-qe-7.5//upflib -I/kaggle/working/q-e-qe-7.5//XClib -I/kaggle/working/q-e-qe-7.5//Modules -I/kaggle/working/q-e-qe-7.5//FFTXlib/src -I/kaggle/working/q-e-qe-7.5//LAXlib -I/kaggle/working/q-e-qe-7.5//UtilXlib -I/kaggle/working/q-e-qe-7.5//MBD -I/kaggle/working/q-e-qe-7.5//KS_Solvers -c mbdlib.f90 -o mbdlib.o\n","output_type":"stream"}],"execution_count":null},{"cell_type":"markdown","source":"Below code runs QE and the analysis.","metadata":{}},{"cell_type":"code","source":"%%bash\ncat > run_qe.sh << 'EOF'\n#!/bin/bash\nexport CUDA_VISIBLE_DEVICES=${OMPI_COMM_WORLD_LOCAL_RANK}\nexec /kaggle/working/q-e-qe-7.5/bin/pw.x -nb 4 -in input.in > output.out\nEOF\nchmod +x run_qe.sh\n\nmpirun --allow-run-as-root -np 2 \\\n --bind-to none \\\n ./run_qe.sh || true","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Check outputs for any errors(saves a lot of time compared to trying to use mpirun error codes)","metadata":{}},{"cell_type":"code","source":"!cat output.out","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Runs phonon calculations once phonpy has made the supercells.","metadata":{}},{"cell_type":"code","source":"import glob\nimport os\nimport re\n\n# 1. Sort all supercell files numerically\nall_files = glob.glob('supercell-*.in')\nall_files.sort(key=lambda f: int(re.sub(r'\\D', '', f)))\n\n# 2. Filter list to stop at 90\ntarget_files = []\nfor f in all_files:\n match = re.search(r'-(\\d+)\\.', f)\n if match and int(match.group(1)) <= 90:\n target_files.append(f)\n\n# 3. Create the parallel worker script\n# Rank 0 processes indices 0, 2, 4... Rank 1 processes indices 1, 3, 5...\nwith open(\"run_parallel.sh\", \"w\") as f:\n f.write(\"#!/bin/bash\\n\")\n f.write(\"export CUDA_VISIBLE_DEVICES=${OMPI_COMM_WORLD_LOCAL_RANK}\\n\")\n f.write(\"RANK=${OMPI_COMM_WORLD_LOCAL_RANK}\\n\")\n f.write(\"SIZE=${OMPI_COMM_WORLD_LOCAL_SIZE}\\n\")\n f.write(\"FILES=(\\\"$@\\\")\\n\\n\")\n \n f.write(\"for (( i=$RANK; i<${#FILES[@]}; i+=$SIZE )); do\\n\")\n f.write(\" IN_FILE=${FILES[$i]}\\n\")\n f.write(\" OUT_FILE=\\\"${IN_FILE%.in}.out\\\"\\n\")\n \n # Skip if output already exists and isn't empty\n f.write(\" if [ -s \\\"$OUT_FILE\\\" ]; then\\n\")\n f.write(\" echo \\\"Rank $RANK: Skipping $IN_FILE (already done)\\\"\\n\")\n f.write(\" continue\\n\")\n f.write(\" fi\\n\\n\")\n \n # Isolated work directory to prevent GPU scratch-file collisions\n f.write(\" WORKDIR=\\\"work_rank_${RANK}_idx_${i}\\\"\\n\")\n f.write(\" mkdir -p $WORKDIR && cp $IN_FILE $WORKDIR/in.in\\n\")\n \n f.write(\" echo \\\"Rank $RANK: Starting $IN_FILE on GPU $RANK\\\"\\n\")\n # Execute pw.x\n f.write(\" /kaggle/working/q-e-qe-7.5/bin/pw.x -in $WORKDIR/in.in > $OUT_FILE\\n\")\n \n f.write(\" rm -rf $WORKDIR\\n\")\n f.write(\"done\\n\")\n\n!chmod +x run_parallel.sh\n\n# 4. Launch the two workers\nfiles_str = \" \".join(target_files)\n!mpirun --allow-run-as-root -np 2 --bind-to none ./run_parallel.sh {files_str}","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"## 6.(Optional) In case .in files not present and only .xyz file available ","metadata":{}},{"cell_type":"markdown","source":"Run this if you have .in files and need ld1.x to run to create a .upf file.","metadata":{}},{"cell_type":"code","source":"'''!cd /kaggle/working/q-e-qe-7.5/bin\n!make ld1 -j2'''\n!cd /kaggle/input/datasets/pcsciprav/actinide-basis-set-rel/fully-relativistic-basis\n!../q-e-qe-7.2/bin/ld1.x < /kaggle/input/datasets/pcsciprav/actinide-basis-set-rel/fully-relativistic-basis/pu.in > pu.out\n# Change the .in and .out file names to match the input .in file name. Use the same .out name.","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Change the link to any pseudopotential file as an alternative to ld1.","metadata":{}},{"cell_type":"code","source":"!wget https://pseudopotentials.quantum-espresso.org/upf_files/V.pbe-spnl-kjpaw_psl.1.0.0.UPF\n#!wget https://pseudopotentials.quantum-espresso.org/upf_files/N.rel-pz-n-kjpaw_psl.1.0.0.UPF\n#!wget https://pseudopotentials.quantum-espresso.org/upf_files/F.rel-pbe-n-kjpaw_psl.0.1.UPF","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Run this snippet first and ensure persistence is set to files or variables and files.","metadata":{}},{"cell_type":"code","source":"%%bash\ncat > relaxed.xyz << EOF\n37\nempty space\nN 12.1526494309 9.1674866038 10.4272563978\nN 11.4556314360 8.3476721009 9.3724563712\nN 10.4085781859 8.9452001098 8.5765180226\nO 10.2718526399 8.5017884604 7.4532391213\nO 9.7165347183 9.7856141721 9.1645407217\nC 12.4249924461 7.5512921343 8.6491909387\nN 12.3702088750 6.0774299018 9.0416975744\nF 12.3651994415 6.0966380513 10.4762292065\nF 11.0347403005 5.7357188652 8.7231338902\nN 13.6803020212 8.1067563575 9.0597910569\nN 14.9143945600 7.5915401914 8.5478214130\nO 14.8418348346 7.0599920707 7.4641294751\nO 15.8908227803 7.8059543669 9.2625250951\nC 13.6191085175 8.7986737271 10.3319536904\nN 14.4123982432 9.9862081067 10.2751810138\nN 15.1820962259 10.3904754986 11.4987542363\nO 15.3867765738 9.4574763928 12.2835028369\nO 15.5198099804 11.5399805161 11.5490879344\nN 14.0393168409 11.0094227759 9.4536088887\nN 14.3915092640 10.8151655952 8.1150041787\nN 15.8238564951 11.7189776386 7.7206688030\nO 16.2039464129 11.5410874101 6.6569448982\nO 16.2484003472 12.3177377991 8.7208363225\nC 13.3094948299 11.3213443707 7.3148945555\nO 13.3548076343 11.5872872584 6.1319814536\nN 12.1875870461 11.4251007934 8.1905011705\nN 11.0403487451 12.3402843540 7.8805557499\nO 10.6992813133 12.2754963153 6.6336760936\nO 10.5998662926 12.9372978941 8.7366123765\nC 12.6053676196 11.4456388964 9.5951713605\nN 11.9308304378 10.4873601424 10.4297571300\nN 11.2185731431 10.9876765605 11.6973738104\nO 11.1975901142 12.2190320519 11.7972567452\nO 10.7721324670 10.1342543880 12.3984061151\nH 12.2632373397 7.5632546198 7.5732547189\nH 13.9283703285 8.1927228731 11.1913993381\nH 12.4939621172 12.4291206357 10.0484672950\nEOF","metadata":{"trusted":true,"jupyter":{"source_hidden":true}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"import os\nimport shutil\nimport requests\n\nPSEUDO_DIR = \"pseudo\"\nos.makedirs(PSEUDO_DIR, exist_ok=True)\nBASE_URL = \"https://pseudopotentials.quantum-espresso.org/upf_files/\"\n\nmanual_pseudos = {\n #'V': '/kaggle/working/q-e-qe-7.5/V.pbe-spnl-kjpaw_psl.1.0.0.UPF'\n}\n\nmasses = {\n 'U': 238.03,\n 'Pu': 244.06,\n 'Au': 196.966570,\n 'Fr': 223,\n 'Cs': 132.91,\n 'N': 14.007,\n 'Nd': 144.242,\n 'Tc': 97.907,\n 'As': 74.9216,\n 'O': 16,\n 'C': 12,\n 'Os': 190.23,\n 'Pt': 198.9705762,\n 'Hg': 200.59,\n 'F': 18.998\n}\n\nhubbard_u = {\n #'U': 3.0\n}\n\ndef find_pseudo(element):\n return [\n f\"{element}.pbe-spn-kjpaw_psl.1.0.0.UPF\",\n f\"{element}.pbe-n-kjpaw_psl.1.0.0.UPF\",\n f\"{element}.pbe-kjpaw_psl.1.0.0.UPF\",\n ]\n\ndef try_download(element):\n for name in find_pseudo(element):\n path = os.path.join(PSEUDO_DIR, name)\n\n if os.path.exists(path):\n print(f\"Using existing pseudo: {path}\")\n return name\n\n url = BASE_URL + name\n try:\n r = requests.get(url, timeout=30)\n if r.status_code == 200 and len(r.content) > 0:\n with open(path, \"wb\") as f:\n f.write(r.content)\n print(f\"Downloaded {name}\")\n return name\n except Exception as e:\n print(f\"Could not download {name}: {e}\")\n\n return None\n\ndef install_manual_pseudo(element):\n src = manual_pseudos[element]\n if not os.path.exists(src):\n raise FileNotFoundError(f\"Manual pseudopotential for {element} not found: {src}\")\n\n filename = os.path.basename(src)\n dst = os.path.join(PSEUDO_DIR, filename)\n\n if not os.path.exists(dst):\n shutil.copyfile(src, dst)\n print(f\"Copied manual pseudo for {element} to {dst}\")\n else:\n print(f\"Using existing copied pseudo for {element}: {dst}\")\n\n return filename\n\ndef download_pseudo(element):\n if element in manual_pseudos:\n return install_manual_pseudo(element)\n\n result = try_download(element)\n if result:\n return result\n\n raise Exception(f\"No pseudopotential found for {element}\")\n\ndef xyz_to_qe(xyz_file, output=\"input.in\"):\n with open(xyz_file, \"r\", encoding=\"utf-8\") as f:\n lines = f.readlines()\n\n nat = int(lines[0].strip())\n coords = lines[2:2 + nat]\n\n atoms = []\n species_ordered = []\n\n for line in coords:\n parts = line.split()\n if len(parts) < 4:\n raise ValueError(f\"Invalid XYZ line: {line!r}\")\n el, x, y, z = parts[:4]\n x = float(x) + 10.0\n y = float(y) + 10.0\n z = float(z) + 10.0\n atoms.append((el, x, y, z))\n if el not in species_ordered:\n species_ordered.append(el)\n\n pseudo_map = {}\n for el in species_ordered:\n pseudo_map[el] = download_pseudo(el)\n\n with open(output, \"w\", encoding=\"ascii\", newline=\"\\n\") as f:\n # CONTROL\n f.write(\"&CONTROL\\n\")\n f.write(\" calculation = 'scf'\\n\") # Either keep it as relax or scf\n #f.write(\" restart_mode='restart'\\n\")\n f.write(\" pseudo_dir = './pseudo/'\\n\")\n f.write(\" outdir = './tmp/'\\n\")\n f.write(\" prefix = 'calc'\\n\")\n f.write(\" tprnfor = .true.\\n\") # Remove this and the line below if forces for phonons not needed\n f.write(\" tstress = .true.\\n\")\n f.write(\"/\\n\\n\")\n\n # SYSTEM\n f.write(\"&SYSTEM\\n\")\n f.write(f\" nat = {nat}\\n\")\n f.write(f\" ntyp = {len(species_ordered)}\\n\")\n f.write(\" ecutwfc = 45\\n\")\n #f.write(\" tot_charge = 1\\n\") #Remove comment if using charged body\n #f.write(\" ecutrho = 270\\n\")\n #f.write(\" nbnd = 65\\n\")\n f.write(\" input_dft = 'PBE'\\n\")\n f.write(\" occupations = 'smearing'\\n\")\n f.write(\" smearing = 'gaussian'\\n\")\n f.write(\" degauss = 0.005\\n\")\n f.write(\" vdw_corr = 'grimme-d3'\\n\")\n f.write(\" dftd3_version = 4\\n\")\n f.write(\" dftd3_threebody = .false.\\n\")\n #f.write(\" assume_isolated = 'mt'\\n\")\n f.write(\" ibrav = 0\\n\")\n f.write(\" nosym = .true.\\n\")\n f.write(\" noinv = .true.\\n\")\n f.write(\" noncolin = .false.\\n\")\n f.write(\" lspinorb = .false.\\n\")\n f.write(\"/\\n\\n\")\n\n # ELECTRONS\n f.write(\"&ELECTRONS\\n\")\n f.write(\" conv_thr = 1.0d-8\\n\")\n f.write(\" mixing_beta = 0.3\\n\")\n f.write(\" mixing_mode = 'local-TF'\\n\")\n f.write(\" electron_maxstep = 250\\n\")\n f.write(\"/\\n\\n\")\n \n # IONS\n # Use only when running calculation = relax, otherwise comment it out. Change damp to bfgs if the system is fairly stable.\n '''f.write(\"&IONS\\n\")\n f.write(\" ion_dynamics = 'bfgs'\\n\")\n f.write(\" trust_radius_ini = 0.01\\n\") # Lower for unstable systems\n f.write(\" trust_radius_max = 0.20\\n\") # Lower for unstable systems\n f.write(\" upscale = 0.5\\n\")\n f.write(\"/\\n\\n\")'''\n\n # ATOMIC_SPECIES\n f.write(\"ATOMIC_SPECIES\\n\")\n for el in species_ordered:\n mass = masses.get(el, 1.0)\n pseudo_filename = pseudo_map[el]\n f.write(f\"{el:>3} {mass:10.5f} {pseudo_filename}\\n\")\n \n # ATOMIC_POSITIONS\n f.write(\"\\nATOMIC_POSITIONS angstrom\\n\")\n for el, x, y, z in atoms:\n f.write(f\"{el:>3} {x} {y} {z}\\n\")\n \n # CELL PARAMETERS ANGSTROMS\n f.write(\"\\nCELL_PARAMETERS angstrom\\n\")\n f.write(\"20.0 0.0 0.0\\n\")\n f.write(\"0.0 20.0 0.0\\n\")\n f.write(\"0.0 0.0 20.0\\n\")\n\n # K_POINTS\n f.write(\"\\nK_POINTS automatic\\n\")\n f.write(\"1 1 1 0 0 0\\n\")\n\n # HUBBARD\n has_hubbard = any(el in hubbard_u for el in species_ordered)\n if has_hubbard:\n f.write(\"\\nHUBBARD ortho-atomic\\n\")\n for el in species_ordered:\n if el in hubbard_u:\n f.write(f\"U {el}-5f {hubbard_u[el]}\\n\")\n\n print(f\"QE input ready: {output}\")\n print(\"Pseudopotentials used:\")\n for el in species_ordered:\n print(f\" {el} -> {pseudo_map[el]}\")\n\nxyz_to_qe(\"/kaggle/input/datasets/pcsciprav/xtbopt-example/C4HF3N19O12.xyz\")","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Clones input.in to the supercell.in for running parallel finite displacement phonons.","metadata":{}},{"cell_type":"code","source":"import glob\n\n# 1. Read your baseline file and split it in half around the coordinates\nwith open('input.in', 'r') as f:\n baseline_lines = f.readlines()\n\npre_positions = []\npost_positions = []\nis_positions_block = False\npassed_positions = False\n\n# These keywords tell the script when the position block ends\nqe_keywords = ['&CONTROL', '&SYSTEM', '&ELECTRONS', '&IONS', '&CELL', \n 'K_POINTS', 'CELL_PARAMETERS', 'ATOMIC_SPECIES']\n\nfor line in baseline_lines:\n line_upper = line.strip().upper()\n \n if line_upper.startswith('ATOMIC_POSITIONS'):\n is_positions_block = True\n continue\n \n if is_positions_block:\n if any(line_upper.startswith(kw) for kw in qe_keywords):\n is_positions_block = False\n passed_positions = True\n post_positions.append(line)\n continue\n \n if not is_positions_block:\n if not passed_positions:\n pre_positions.append(line)\n else:\n post_positions.append(line)\n\n# 2. Extract the nudged coordinates from Phonopy's files\nfor target_file in glob.glob('supercell-*.in'):\n with open(target_file, 'r') as f:\n target_lines = f.readlines()\n \n new_positions = []\n in_target_pos = False\n \n for line in target_lines:\n line_upper = line.strip().upper()\n \n if line_upper.startswith('ATOMIC_POSITIONS'):\n in_target_pos = True\n new_positions.append(line)\n continue\n \n if in_target_pos:\n if any(line_upper.startswith(kw) for kw in qe_keywords):\n break\n if line.strip(): # Keep the coordinate lines\n new_positions.append(line)\n\n # 3. Sandwich the new coordinates inside your original baseline settings\n if new_positions:\n with open(target_file, 'w') as f:\n f.writelines(pre_positions)\n f.write(\"\\n\")\n f.writelines(new_positions)\n f.write(\"\\n\")\n f.writelines(post_positions)\n print(f\"Successfully applied baseline settings to: {target_file}\")\n else:\n print(f\"Skipped: Could not find coordinates in {target_file}\")","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy-init -d --qe --dim=\"1 1 1\" -c input.in","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!rm -rf supercell-*.in\n!rm -rf supercell.in","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy --qe -f supercell-[0-9][0-9][0-9].out","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!touch mesh.conf\nwith open(\"mesh.conf\", \"w\") as f:\n f.write(\"ATOM_NAME = C N F O H\\n\")\n f.write(\"DIM = 1 1 1\\n\")\n f.write(\"MESH = 1 1 1\\n\")\n f.write(\"FORCE_SETS = READ\\n\")\n\nprint(\"mesh.conf has been created successfully.\")","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy --qe -c input.in -p mesh.conf","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!cat mesh.yaml","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Used to create molecular dynamics setup. Can be extremely sensitive.","metadata":{}},{"cell_type":"code","source":"def xyz_to_qe(xyz_file, output=\"input.in\", mode='cp'):\n with open(xyz_file, \"r\", encoding=\"utf-8\") as f:\n lines = f.readlines()\n\n nat = int(lines[0].strip())\n coords = lines[2:2 + nat]\n atoms = []\n species_ordered = []\n\n for line in coords:\n parts = line.split()\n el, x, y, z = parts[:4]\n atoms.append((el, float(x)+10.0, float(y)+10.0, float(z)+10.0))\n if el not in species_ordered: species_ordered.append(el)\n\n pseudo_map = {el: download_pseudo(el) for el in species_ordered}\n\n with open(output, \"w\", encoding=\"ascii\", newline=\"\\n\") as f:\n # --- 1. CONTROL ---\n # Stripped to the absolute bare minimums\n f.write(\"&CONTROL\\n\")\n f.write(\" calculation = 'cp',\\n\")\n f.write(\" restart_mode = 'from_scratch',\\n\")\n f.write(\" prefix = 'tesseract',\\n\")\n f.write(\" pseudo_dir = './pseudo/',\\n\")\n f.write(\" outdir = './tmp/',\\n\")\n f.write(\" dt = 5.0,\\n\")\n f.write(\" nstep = 500,\\n\")\n f.write(\" ndr = 51,\\n\")\n f.write(\" ndw = 51\\n\") # Removed TQR\n f.write(\"/\\n\\n\")\n\n # --- 2. SYSTEM ---\n f.write(\"&SYSTEM\\n\")\n f.write(f\" ibrav = 0, nat = {nat}, ntyp = {len(species_ordered)},\\n\")\n f.write(\" ecutwfc = 65.0,\\n\")\n f.write(\" ecutrho = 260.0,\\n\")\n f.write(\" input_dft = 'PBE',\\n\")\n f.write(\" nosym = .true.\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 3. ELECTRONS ---\n f.write(\"&ELECTRONS\\n\")\n f.write(\" electron_dynamics = 'damp',\\n\")\n f.write(\" electron_damping = 0.1,\\n\")\n f.write(\" emass = 400.0,\\n\")\n f.write(\" emass_cutoff = 2.5\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 4. IONS ---\n f.write(\"&IONS\\n\")\n f.write(\" ion_dynamics = 'none'\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 5. ATOMIC DATA ---\n f.write(\"ATOMIC_SPECIES\\n\")\n for el in species_ordered:\n f.write(f\"{el:>3} {masses.get(el, 1.0):10.5f} {pseudo_map[el]}\\n\")\n\n f.write(\"\\nATOMIC_POSITIONS angstrom\\n\")\n for el, x, y, z in atoms:\n f.write(f\"{el:>3} {x:12.8f} {y:12.8f} {z:12.8f}\\n\")\n \n f.write(\"\\nCELL_PARAMETERS angstrom\\n\")\n f.write(\"20.0 0.0 0.0\\n0.0 20.0 0.0\\n0.0 0.0 20.0\\n\")\n\n print(f\"✅ Clean CP Input ready: {output}\")","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"NASA CEA Propellant checker","metadata":{}},{"cell_type":"code","source":"from rocketcea.cea_obj import CEA_Obj\nfrom rocketcea import cea_obj\n\n# 1. Define your custom monopropellant card\n# Format: 'ChemicalFormula', Enthalpy(kJ/mol), Density(g/cc, optional)\n# Swap C12H12N12O12F2 with your EXACT atom counts from your QE file.\n# Swap -500.0 with your calculated Heat of Formation in kJ/mol.\n\ncard_str = \"\"\"\nfuel MyCustomPropellant C 12 H 6 N 14 O 10 F 2 wt=100.0\nh,kj/mol=-500.0 t(k)=298.15\n\"\"\"\n\n# 2. Inject it into RocketCEA's internal dictionary\ncea_obj.add_new_fuel('MyCustomPropellant', card_str)\n\n# 3. Create the CEA Object\n# For a monopropellant, we name it as the fuel, and just pick a dummy oxidizer (like LOX)\n# because we will set the Mixture Ratio to 0.0 anyway.\nispObj = CEA_Obj(oxName=\"LOX\", fuelName=\"MyCustomPropellant\")\n\n# 4. Pull the juicy metrics\n# Pc = Chamber Pressure (psia) -> 1000.0 is industry standard for screening\n# eps = Nozzle Expansion Area Ratio -> 40.0 is standard for vacuum screening\n# MR = Mixture Ratio -> MUST BE 0.0 for a monopropellant (it burns itself)\nPc = 1000.0\neps = 40.0\nMR = 0.0\n\n# This single function pulls Vacuum Isp, C-Star (characteristic velocity), and Combustion Temp\nIspVac, Cstar, Tcomb = ispObj.get_IvacCstrTc(Pc=Pc, MR=MR, eps=eps)\n\n# Grab the average Molecular Weight and Gamma (ratio of specific heats) of the chamber exhaust gases\n_, _, _, mw_exhaust, gamma = ispObj.get_IvacCstrTc_ChmMwGam(Pc=Pc, MR=MR, eps=eps)\n\n# 5. Print the payload\nprint(\"=================== PROPELLANT PERFORMANCE ===================\")\nprint(f\"Vacuum Isp : {IspVac:.2f} seconds\")\nprint(f\"Combustion Temp (Tc) : {Tcomb:.2f} Rankine ({(Tcomb - 459.67) * 5/9 + 273.15:.2f} K)\")\nprint(f\"C-Star (Velocity) : {Cstar:.2f} ft/s\")\nprint(f\"Exhaust Mol Weight : {mw_exhaust:.2f} g/mol\")\nprint(f\"Chamber Gamma : {gamma:.4f}\")\nprint(\"==============================================================\")","metadata":{"trusted":true},"outputs":[],"execution_count":null}]} \ No newline at end of file +{"metadata":{"kernelspec":{"language":"python","display_name":"Python 3","name":"python3"},"language_info":{"name":"python","version":"3.12.12","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"},"kaggle":{"accelerator":"gpu","dataSources":[{"sourceType":"datasetVersion","sourceId":15490887},{"sourceType":"datasetVersion","sourceId":15564737},{"sourceType":"datasetVersion","sourceId":15654163},{"sourceType":"datasetVersion","sourceId":15660946},{"sourceType":"datasetVersion","sourceId":15664593},{"sourceType":"datasetVersion","sourceId":15664603},{"sourceType":"datasetVersion","sourceId":15809101},{"sourceType":"datasetVersion","sourceId":17784416},{"sourceType":"datasetVersion","sourceId":18918875}],"isInternetEnabled":true,"language":"python","sourceType":"notebook","isGpuEnabled":false}},"nbformat_minor":4,"nbformat":4,"cells":[{"cell_type":"markdown","source":"# Quantum ESPRESSO installation guide on Python for P100 GPU","metadata":{}},{"cell_type":"markdown","source":"## 1. Install Dependencies","metadata":{}},{"cell_type":"code","source":"%%bash\napt-get update\napt-get install -y build-essential wget \\\n libfftw3-dev libblas-dev liblapack-dev \\\n libscalapack-mpi-dev libopenmpi-dev openmpi-bin\napt-get install -y libxc-dev libxc9\npip install numpy scipy pyyaml matplotlib phonopy ase cclib","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-08-17T17:26:49.179509Z","iopub.execute_input":"2026-08-17T17:26:49.180239Z","iopub.status.idle":"2026-08-17T17:26:51.571725Z","shell.execute_reply.started":"2026-08-17T17:26:49.180208Z","shell.execute_reply":"2026-08-17T17:26:51.570759Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"Process is interrupted.\n","output_type":"stream"}],"execution_count":28},{"cell_type":"markdown","source":"## 2. Download Quantum ESPRESSO and NVFORTRAN/NVHPC SDK","metadata":{}},{"cell_type":"markdown","source":"Will take ~15-17 GiB of output space, ensure there is enough storage","metadata":{}},{"cell_type":"code","source":"!cd \n!wget https://github.com/QEF/q-e/archive/refs/tags/qe-7.6.tar.gz\n!tar -xvf qe-7.6.tar.gz\n!rm -rf /kaggle/working/qe-7.6.tar.gz\n%cd q-e-qe-7.6","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:26:51.573208Z","iopub.execute_input":"2026-08-17T17:26:51.573526Z","iopub.status.idle":"2026-08-17T17:26:57.320954Z","shell.execute_reply.started":"2026-08-17T17:26:51.573503Z","shell.execute_reply":"2026-08-17T17:26:57.320094Z"}},"outputs":[{"name":"stdout","text":"--2026-08-17 17:26:51-- https://github.com/QEF/q-e/archive/refs/tags/qe-7.6.tar.gz\nResolving github.com (github.com)... 140.82.121.4\nConnecting to github.com (github.com)|140.82.121.4|:443... connected.\nHTTP request sent, awaiting response... 302 Found\nLocation: https://codeload.github.com/QEF/q-e/tar.gz/refs/tags/qe-7.6 [following]\n--2026-08-17 17:26:52-- https://codeload.github.com/QEF/q-e/tar.gz/refs/tags/qe-7.6\nResolving codeload.github.com (codeload.github.com)... 140.82.121.10\nConnecting to codeload.github.com (codeload.github.com)|140.82.121.10|:443... connected.\nHTTP request sent, awaiting response... 200 OK\nLength: unspecified [application/x-gzip]\nSaving to: ‘qe-7.6.tar.gz’\n\nqe-7.6.tar.gz [ <=> ] 32.81M 9.78MB/s 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mples/example_H2O_trajectory/reference/current_hz.dat\nq-e-qe-7.6/QEHeat/examples/example_H2O_trajectory/reference/output\nq-e-qe-7.6/QEHeat/examples/example_H2O_trajectory/run_example.sh\nq-e-qe-7.6/QEHeat/examples/example_H2O_trajectory/traj.pos\nq-e-qe-7.6/QEHeat/examples/example_H2O_trajectory/traj.vel\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/input_energycurrent\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/reference/\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/reference/current_hz\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/reference/current_hz.dat\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/reference/output_energycurrent\nq-e-qe-7.6/QEHeat/examples/example_SiO2_single/run_example.sh\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/input_all_currents\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/input_cp\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/current_hz\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/current_hz.dat\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/out_all_currents\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/out_cp\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.0_0\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.cel\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.con\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.eig\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.evp\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.for\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.hrs\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.ncg\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.nos\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pol\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pos\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.spr\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.str\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.the\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.vel\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.wfc\nq-e-qe-7.6/QEHeat/examples/example_small_H20_trajectory/run_example_water\nq-e-qe-7.6/QEHeat/examples/pseudo/\nq-e-qe-7.6/QEHeat/examples/pseudo/Ar_ONCV_PBE-1.0.upf\nq-e-qe-7.6/QEHeat/examples/pseudo/H_HSCV_PBE-1.0.upf\nq-e-qe-7.6/QEHeat/examples/pseudo/O_HSCV_PBE-1.0.upf\nq-e-qe-7.6/QEHeat/examples/pseudo/O_ONCV_PBE-1.0.upf\nq-e-qe-7.6/QEHeat/examples/pseudo/Si_ONCV_PBE-1.1.upf\nq-e-qe-7.6/QEHeat/src/\nq-e-qe-7.6/QEHeat/src/Makefile\nq-e-qe-7.6/QEHeat/src/all_currents.f90\nq-e-qe-7.6/QEHeat/src/averages.f90\nq-e-qe-7.6/QEHeat/src/compute_charge.f90\nq-e-qe-7.6/QEHeat/src/cpv_traj.f90\nq-e-qe-7.6/QEHeat/src/cpv_traj_test.f90\nq-e-qe-7.6/QEHeat/src/ec_functionals.f90\nq-e-qe-7.6/QEHeat/src/hartree_xc_mod.f90\nq-e-qe-7.6/QEHeat/src/init_us_3.f90\nq-e-qe-7.6/QEHeat/src/ionic_mod.f90\nq-e-qe-7.6/QEHeat/src/kohn_sham_mod.f90\nq-e-qe-7.6/QEHeat/src/project.f90\nq-e-qe-7.6/QEHeat/src/scf_result.f90\nq-e-qe-7.6/QEHeat/src/test_h_psi_s_psi_commutator_Hx_psi.f90\nq-e-qe-7.6/QEHeat/src/traj_object.f90\nq-e-qe-7.6/QEHeat/src/zero_mod.f90\nq-e-qe-7.6/README.md\nq-e-qe-7.6/README_GPU.md\nq-e-qe-7.6/TDDFPT/\nq-e-qe-7.6/TDDFPT/.dependencies\nq-e-qe-7.6/TDDFPT/CMakeLists.txt\nq-e-qe-7.6/TDDFPT/ColorCalculator/\nq-e-qe-7.6/TDDFPT/ColorCalculator/CIEx\nq-e-qe-7.6/TDDFPT/ColorCalculator/CIEy\nq-e-qe-7.6/TDDFPT/ColorCalculator/CIEz\nq-e-qe-7.6/TDDFPT/ColorCalculator/ColorCalculator5.jar\nq-e-qe-7.6/TDDFPT/ColorCalculator/D65.light\nq-e-qe-7.6/TDDFPT/ColorCalculator/Install\nq-e-qe-7.6/TDDFPT/ColorCalculator/Makefile\nq-e-qe-7.6/TDDFPT/ColorCalculator/README\nq-e-qe-7.6/TDDFPT/ColorCalculator/colorBlue.dat\nq-e-qe-7.6/TDDFPT/ColorCalculator/pelargonin_inter_sort.dat\nq-e-qe-7.6/TDDFPT/ColorCalculator/pelargonin_no_inter.dat\nq-e-qe-7.6/TDDFPT/ColorCalculator/pelargonin_no_inter_no_sort.dat\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/ColorCalculator.java\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/ColorWindow.java\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/GUITools.java\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/Graph.java\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/GraphFactory.java\nq-e-qe-7.6/TDDFPT/ColorCalculator/src/Manifest.txt\nq-e-qe-7.6/TDDFPT/Doc/\nq-e-qe-7.6/TDDFPT/Doc/INPUT_Davidson.def\nq-e-qe-7.6/TDDFPT/Doc/INPUT_EELS.def\nq-e-qe-7.6/TDDFPT/Doc/INPUT_Lanczos.def\nq-e-qe-7.6/TDDFPT/Doc/INPUT_Magnon.def\nq-e-qe-7.6/TDDFPT/Doc/INPUT_Spectrum.def\nq-e-qe-7.6/TDDFPT/Doc/Makefile\nq-e-qe-7.6/TDDFPT/Makefile\nq-e-qe-7.6/TDDFPT/README\nq-e-qe-7.6/TDDFPT/examples/\nq-e-qe-7.6/TDDFPT/examples/README\nq-e-qe-7.6/TDDFPT/examples/clean_all\nq-e-qe-7.6/TDDFPT/examples/example01/\nq-e-qe-7.6/TDDFPT/examples/example01/reference/\nq-e-qe-7.6/TDDFPT/examples/example01/reference/CH4.plot_S.dat\nq-e-qe-7.6/TDDFPT/examples/example01/reference/CH4.plot_chi.dat\n\ngzip: stdin: unexpected end of file\ntar: Unexpected EOF in archive\ntar: Unexpected EOF in archive\ntar: Error is not recoverable: exiting now\n/kaggle/working/q-e-qe-7.6/q-e-qe-7.6\n","output_type":"stream"}],"execution_count":29},{"cell_type":"markdown","source":"Here, nvfortran is a requirement otherwise the code cannot work. Use cuda 12.3 or above (use versions which give direct tarball over the newer 13.0+ interactive installer as it does not work).","metadata":{}},{"cell_type":"code","source":"%cd /kaggle/working\n!wget https://developer.download.nvidia.com/hpc-sdk/24.11/nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\n!tar xpzf nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\n!rm -rf nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:26:57.322261Z","iopub.execute_input":"2026-08-17T17:26:57.322636Z","iopub.status.idle":"2026-08-17T17:26:59.295474Z","shell.execute_reply.started":"2026-08-17T17:26:57.322608Z","shell.execute_reply":"2026-08-17T17:26:59.294575Z"}},"outputs":[{"name":"stdout","text":"/kaggle/working\n--2026-08-17 17:26:57-- https://developer.download.nvidia.com/hpc-sdk/24.11/nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz\nResolving developer.download.nvidia.com (developer.download.nvidia.com)... 2.16.106.152, 2.16.106.132\nConnecting to developer.download.nvidia.com (developer.download.nvidia.com)|2.16.106.152|:443... connected.\nHTTP request sent, awaiting response... 200 OK\nLength: 6131381079 (5.7G) [application/x-tar]\nSaving to: ‘nvhpc_2024_2411_Linux_x86_64_cuda_12.6.tar.gz’\n\n nvhpc_2024 0%[ ] 30.82M 154MB/s ^C\n^C\n","output_type":"stream"}],"execution_count":30},{"cell_type":"markdown","source":"## 3. Setting environment for running ","metadata":{}},{"cell_type":"markdown","source":"This part is extremely crucial, **do not** skip. Without this step, the whole process is not applicable.","metadata":{}},{"cell_type":"code","source":"import os\n\nbase = \"/kaggle/working/nvhpc_2024_2411_Linux_x86_64_cuda_12.6/install_components/Linux_x86_64/24.11\" # Change path to current path where the nvhpc folder is\n\nos.environ[\"PATH\"] = base + \"/compilers/bin:\" + os.environ[\"PATH\"]\nos.environ[\"LD_LIBRARY_PATH\"] = base + \"/compilers/lib:\" + os.environ.get(\"LD_LIBRARY_PATH\", \"\")\nprint(\"Environment set.\")\n!nvfortran --version\nprint(\" \")\nprint(\"Check for error\")","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:26:59.297983Z","iopub.execute_input":"2026-08-17T17:26:59.298311Z","iopub.status.idle":"2026-08-17T17:26:59.46063Z","shell.execute_reply.started":"2026-08-17T17:26:59.298283Z","shell.execute_reply":"2026-08-17T17:26:59.459776Z"}},"outputs":[{"name":"stdout","text":"Environment set.\n\nnvfortran 24.11-0 64-bit target on x86-64 Linux -tp skylake-avx512 \nNVIDIA Compilers and Tools\nCopyright (c) 2024, NVIDIA CORPORATION & AFFILIATES. All rights reserved.\n \nCheck for error\n","output_type":"stream"}],"execution_count":31},{"cell_type":"markdown","source":"## 4. Set config ","metadata":{}},{"cell_type":"markdown","source":"Ensure to not tinker with the config unless **absolutely needed**. **Do not modify.**","metadata":{}},{"cell_type":"code","source":"%cd /kaggle/working/q-e-qe-7.6 \n# Change path as per need\n!export LIBXC_LIBS=\"-L/usr/lib/x86_64-linux-gnu -lxc -lxcf03\"\n!export LIBXC_CFLAGS=\"-I/usr/include\"\n!./configure \\\n FC=nvfortran \\\n F90=nvfortran \\\n F77=nvfortran \\\n MPIF90=nvfortran \\\n CC=nvc \\\n CXX=nvc++ \\\n LD=nvfortran \\\n --with-cuda=yes \\\n --with-cuda-runtime=12.6 \\\n --with-cuda-cc=60 \\\n --with-scalapack=no","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:26:59.46201Z","iopub.execute_input":"2026-08-17T17:26:59.462381Z","iopub.status.idle":"2026-08-17T17:27:00.904476Z","shell.execute_reply.started":"2026-08-17T17:26:59.462354Z","shell.execute_reply":"2026-08-17T17:27:00.903501Z"}},"outputs":[{"name":"stdout","text":"/kaggle/working/q-e-qe-7.6\nin-source build\nchecking build system type... x86_64-pc-linux-gnu\nchecking ARCH... x86_64\nchecking setting AR... ... ar\nchecking setting ARFLAGS... ... ruv\nconfigure: WARNING: --with-cuda is obsolete, use --with-gpu=cuda instead\nchecking whether the Fortran compiler works... yes\nchecking for Fortran compiler default output file name... a.out\nchecking for suffix of executables... \nchecking whether we are cross compiling... no\nchecking for suffix of object files... o\nchecking whether we are using the GNU Fortran compiler... ^C\n","output_type":"stream"}],"execution_count":32},{"cell_type":"markdown","source":"If final output shows configure: success, continue. Otherwise, search for documentation or use AI to help troubleshoot.","metadata":{}},{"cell_type":"code","source":"from pathlib import Path\nimport re\n\npath = Path(\"/kaggle/working/q-e-qe-7.6/make.inc\")\ntext = path.read_text()\n\nnew_lines = []\nfor line in text.splitlines():\n if line.strip().startswith(\"DFLAGS\"):\n line = re.sub(r\"-D__DFTI\\b\", \"\", line)\n line = re.sub(r\"-D__FFTW3\\b\", \"\", line)\n line = re.sub(r\"-D__FFTW\\b\", \"\", line)\n line = line.rstrip() + \" -D__FFTW\"\n new_lines.append(line)\n\npath.write_text(\"\\n\".join(new_lines) + \"\\n\")\n\nprint(\"Updated DFLAGS:\")\nfor line in new_lines:\n if line.strip().startswith(\"DFLAGS\"):\n print(line)","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:00.905865Z","iopub.execute_input":"2026-08-17T17:27:00.906209Z","iopub.status.idle":"2026-08-17T17:27:00.913805Z","shell.execute_reply.started":"2026-08-17T17:27:00.906181Z","shell.execute_reply":"2026-08-17T17:27:00.912995Z"}},"outputs":[{"name":"stdout","text":"Updated DFLAGS:\nDFLAGS = -D__PGI -D__CUDA -D__FFTW\n","output_type":"stream"}],"execution_count":33},{"cell_type":"markdown","source":"## 5. Compile and Run","metadata":{}},{"cell_type":"markdown","source":"The below code may take a few minutes to run. **Do not** interrupt execution. In case of errors saying certain parts are not there/broken, remove the comment on the cell below the given one. Then run the below cell and re-comment.","metadata":{}},{"cell_type":"code","source":"!cd /kaggle/working/q-e-qe-7.6/bin\n!make pw -j4 2>&1\n!make ph -j4 2>&1\n!make pp -j4 2>&1","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:00.914802Z","iopub.execute_input":"2026-08-17T17:27:00.915215Z","iopub.status.idle":"2026-08-17T17:27:01.706031Z","shell.execute_reply.started":"2026-08-17T17:27:00.915192Z","shell.execute_reply":"2026-08-17T17:27:01.705258Z"}},"outputs":[{"name":"stdout","text":"test -d bin || mkdir bin\n( cd UtilXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libdevx || exit 1 )\n( cd FFTXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libmbd || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nif test ! -f /kaggle/working/q-e-qe-7.6/devxlib/make_devx; then \\\nmkdir -p /kaggle/working/q-e-qe-7.6/devxlib/src ; \\\ncd /kaggle/working/q-e-qe-7.6/external/devxlib/src; \\\nln -fs /kaggle/working/q-e-qe-7.6/make.inc ../; \\\n( make all && touch /kaggle/working/q-e-qe-7.6/devxlib/make_devx ) ; \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/devxlib/src/ ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib'\n( cd src ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\n( cd XClib ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nif test ! -f /kaggle/working/q-e-qe-7.6/MBD/make_mbd; then \\\n mkdir /kaggle/working/q-e-qe-7.6/MBD; \\\n cd /kaggle/working/q-e-qe-7.6/external/mbd/src; \\\n export FXX=nvfortran; export FXXOPT=\"-fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc60,cuda12.6 -acc -I/kaggle/working/q-e-qe-7.6/devxlib/src -I/kaggle/working/q-e-qe-7.6/external/devxlib/include -I. -I/kaggle/working/q-e-qe-7.6/include -I/opt/intel/mkl/include \"; \\\n (make -f ../../mbd.make && touch /kaggle/working/q-e-qe-7.6/MBD/make_mbd); \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/MBD; fi\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\n( cd LAXlib ; make all || exit 1 )\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\n( cd upflib ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/FFTXlib'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/LAXlib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/LAXlib'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/XClib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/XClib'\n( cd KS_Solvers ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/upflib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/upflib'\n( cd Modules ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers'\nif test -d Davidson_RCI ; then \\\n( cd Davidson_RCI ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson_RCI'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson_RCI'\nif test -d Davidson ; then \\\n ( cd Davidson ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/Modules'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/Modules'\nif test -d CG ; then \\\n ( cd CG ; make all || exit 1 ) ; fi\n( cd dft-d3 ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/CG'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/CG'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/dft-d3'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/dft-d3'\nif test -d ParO ; then \\\n ( cd ParO ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/ParO'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/ParO'\nif test -d RMM ; then \\\n ( cd RMM ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/RMM'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/RMM'\nif test -d DENSE ; then \\\n ( cd DENSE ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nif test -d Direct ; then \\\n ( cd Direct ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nif test -d NewSolver ; then \\\n ( cd NewSolver ; make all || exit 1 ) ; fi\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers'\nif test -d PW ; then \\\n( cd PW ; make pwlibs || exit 1) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/PW'\n( cd src ; make libpw.a || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[2]: 'libpw.a' is up to date.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW'\nif test -d PW ; then \\\n( cd PW ; make all || exit 1) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/PW'\n( cd src ; make libpw.a || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[2]: 'libpw.a' is up to date.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW/src'\n( cd src ; make all || exit 1 )\n( cd tools ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PW/tools'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW/tools'\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW'\ntest -d bin || mkdir bin\n( cd UtilXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libdevx || exit 1 )\n( cd FFTXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libmbd || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nif test ! -f /kaggle/working/q-e-qe-7.6/devxlib/make_devx; then \\\nmkdir -p /kaggle/working/q-e-qe-7.6/devxlib/src ; \\\ncd /kaggle/working/q-e-qe-7.6/external/devxlib/src; \\\nln -fs /kaggle/working/q-e-qe-7.6/make.inc ../; \\\n( make all && touch /kaggle/working/q-e-qe-7.6/devxlib/make_devx ) ; \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/devxlib/src/ ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib'\n( cd src ; make all || exit 1 )\n( cd XClib ; make all || exit 1 )\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\n( cd LAXlib ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nif test ! -f /kaggle/working/q-e-qe-7.6/MBD/make_mbd; then \\\n mkdir /kaggle/working/q-e-qe-7.6/MBD; \\\n cd /kaggle/working/q-e-qe-7.6/external/mbd/src; \\\n export FXX=nvfortran; export FXXOPT=\"-fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc60,cuda12.6 -acc -I/kaggle/working/q-e-qe-7.6/devxlib/src -I/kaggle/working/q-e-qe-7.6/external/devxlib/include -I. -I/kaggle/working/q-e-qe-7.6/include -I/opt/intel/mkl/include \"; \\\n (make -f ../../mbd.make && touch /kaggle/working/q-e-qe-7.6/MBD/make_mbd); \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/MBD; fi\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\n( cd upflib ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/XClib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/XClib'\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/FFTXlib'\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/LAXlib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/LAXlib'\n( cd KS_Solvers ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/upflib'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/upflib'\n( cd Modules ; make all || exit 1 )\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers'\nif test -d Davidson_RCI ; then \\\n( cd Davidson_RCI ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson_RCI'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson_RCI'\nif test -d Davidson ; then \\\n ( cd Davidson ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Davidson'\nif test -d CG ; then \\\n ( cd CG ; make all || exit 1 ) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/Modules'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/Modules'\n( cd dft-d3 ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/CG'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/CG'\nif test -d ParO ; then \\\n ( cd ParO ; make all || exit 1 ) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/dft-d3'\nmake[1]: Nothing to be done for 'all'.\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/dft-d3'\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/ParO'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/ParO'\nif test -d RMM ; then \\\n ( cd RMM ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/RMM'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/RMM'\nif test -d DENSE ; then \\\n ( cd DENSE ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nif test -d Direct ; then \\\n ( cd Direct ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\nmake[2]: Nothing to be done for 'phlibs'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon'\nif test -d PHonon; then \\\n( cd PHonon; make all || exit 1) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/PHonon'\n( cd PH ; make phlibs || exit 1 )\n( cd Gamma ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PHonon/Gamma'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon/Gamma'\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\nmake[2]: Nothing to be done for 'phlibs'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\n( cd PH ; make all || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon/PH'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/PHonon'\n^C\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/DENSE'\nif test -d Direct ; then \\\n ( cd Direct ; make all || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nmake[2]: Nothing to be done for 'all'.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers/Direct'\nif test -d NewSolver ; then \\\n ( cd NewSolver ; make all || exit 1 ) ; fi\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/KS_Solvers'\nif test -d PW ; then \\\n( cd PW ; make pwlibs || exit 1) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/PW'\n( cd src ; make libpw.a || exit 1 )\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[2]: 'libpw.a' is up to date.\nmake[2]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW/src'\nmake[1]: Leaving directory '/kaggle/working/q-e-qe-7.6/PW'\nif test -d PP ; then \\\n( cd PP ; make all || exit 1 ) ; fi\nmake[1]: Entering directory '/kaggle/working/q-e-qe-7.6/PP'\nif test -d src ; then \\\n( cd src ; make || exit 1 ) ; fi\nmake[2]: Entering directory '/kaggle/working/q-e-qe-7.6/PP/src'\nif test -n \"pwlibs\" ; then \\\n( cd /kaggle/working/q-e-qe-7.6 ; make pwlibs || exit 1 ) ; fi\nmake[3]: Entering directory '/kaggle/working/q-e-qe-7.6'\ntest -d bin || mkdir bin\n( cd UtilXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libdevx || exit 1 )\n( cd FFTXlib ; make all || exit 1 )\n( cd install ; make -f extlibs_makefile libmbd || exit 1 )\nmake[4]: Entering directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\nmake[4]: Nothing to be done for 'all'.\nmake[4]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nmake[4]: Leaving directory '/kaggle/working/q-e-qe-7.6/UtilXlib'\nmake[4]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib'\n( cd src ; make all || exit 1 )\nif test ! -f /kaggle/working/q-e-qe-7.6/devxlib/make_devx; then \\\nmkdir -p /kaggle/working/q-e-qe-7.6/devxlib/src ; \\\ncd /kaggle/working/q-e-qe-7.6/external/devxlib/src; \\\nln -fs /kaggle/working/q-e-qe-7.6/make.inc ../; \\\n( make all && touch /kaggle/working/q-e-qe-7.6/devxlib/make_devx ) ; \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/devxlib/src/ ; fi\n( cd XClib ; make all || exit 1 )\nmake[4]: Entering directory '/kaggle/working/q-e-qe-7.6/install'\nif test ! -f /kaggle/working/q-e-qe-7.6/MBD/make_mbd; then \\\n mkdir /kaggle/working/q-e-qe-7.6/MBD; \\\n cd /kaggle/working/q-e-qe-7.6/external/mbd/src; \\\n export FXX=nvfortran; export FXXOPT=\"-fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__FFTW -cuda -gpu=cc60,cuda12.6 -acc -I/kaggle/working/q-e-qe-7.6/devxlib/src -I/kaggle/working/q-e-qe-7.6/external/devxlib/include -I. -I/kaggle/working/q-e-qe-7.6/include -I/opt/intel/mkl/include \"; \\\n (make -f ../../mbd.make && touch /kaggle/working/q-e-qe-7.6/MBD/make_mbd); \\\nmv *.o *.mod *.a /kaggle/working/q-e-qe-7.6/MBD; fi\nmake[4]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\nmake[4]: Leaving directory '/kaggle/working/q-e-qe-7.6/install'\n( cd LAXlib ; make all || exit 1 )\n( cd upflib ; make all || exit 1 )\nmake[4]: Entering directory '/kaggle/working/q-e-qe-7.6/XClib'\nmake[4]: Nothing to be done for 'all'.\nmake[4]: Leaving directory '/kaggle/working/q-e-qe-7.6/XClib'\nmake[5]: Entering directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\nmake[5]: Nothing to be done for 'all'.\nmake[5]: Leaving directory '/kaggle/working/q-e-qe-7.6/FFTXlib/src'\n^C\nmake[3]: *** [Makefile:229: libupf] Interrupt\nmake[3]: *** [Makefile:223: librxc] Interrupt\nmake[3]: *** [Makefile:217: libla] Interrupt\nmake[4]: *** [Makefile:9: fftx] Interrupt\nmake[3]: *** [Makefile:220: libfft] Interrupt\nmake[2]: *** [../../install/tldeps:11: tldeps] Interrupt\nmake[1]: *** [Makefile:9: all] Interrupt\nmake: *** [Makefile:97: pp] Interrupt\n","output_type":"stream"}],"execution_count":34},{"cell_type":"markdown","source":"Below code runs QE and the analysis.","metadata":{}},{"cell_type":"code","source":"%%bash\ncat > run_qe.sh << 'EOF'\n#!/bin/bash\nexport CUDA_VISIBLE_DEVICES=${OMPI_COMM_WORLD_LOCAL_RANK}\nexec /kaggle/working/q-e-qe-7.6/bin/pw.x -nb 4 -in input.in > output.out\nEOF\nchmod +x run_qe.sh\nmpirun --allow-run-as-root -np 2 \\\n --bind-to none \\\n ./run_qe.sh || true","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-08-17T17:40:45.135242Z","iopub.execute_input":"2026-08-17T17:40:45.135717Z","iopub.status.idle":"2026-08-17T17:42:36.799986Z","shell.execute_reply.started":"2026-08-17T17:40:45.135643Z","shell.execute_reply":"2026-08-17T17:42:36.799082Z"}},"outputs":[{"name":"stderr","text":"FORTRAN STOP\nWarning: ieee_invalid is signaling\nWarning: ieee_divide_by_zero is signaling\nWarning: ieee_inexact is signaling\nFORTRAN STOP\n","output_type":"stream"}],"execution_count":64},{"cell_type":"markdown","source":"Check outputs for any errors(saves a lot of time compared to trying to use mpirun failure codes which are random and do not make sense)","metadata":{}},{"cell_type":"code","source":"!cat output.out","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-08-17T17:44:43.755379Z","iopub.execute_input":"2026-08-17T17:44:43.75603Z","iopub.status.idle":"2026-08-17T17:44:43.875365Z","shell.execute_reply.started":"2026-08-17T17:44:43.755997Z","shell.execute_reply":"2026-08-17T17:44:43.874576Z"},"collapsed":true,"jupyter":{"outputs_hidden":true}},"outputs":[{"name":"stdout","text":"\n Program PWSCF v.7.6 starts on 17Aug2026 at 17:40:45 \n\n This program is part of the open-source Quantum ESPRESSO suite\n for quantum simulation of materials; please cite\n \"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);\n \"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);\n \"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);\n URL http://www.quantum-espresso.org\", \n in publications or presentations arising from this work. More details at\n http://www.quantum-espresso.org/quote\n\n Serial version\n 4576 MiB available memory on the printing compute node when the environment starts\n \n Reading input from input.in\n\n Current dimensions of program PWSCF are:\n Max number of different atomic species (ntypx) = 10\n Max number of k-points (npk) = 40000\n Max angular momentum in pseudopotentials (lmaxx) = 4\n Stress calculation not meaningful in isolated systems\n\n file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized\n\n IMPORTANT: XC functional enforced from input :\n Exchange-correlation= PBE\n ( 1 4 3 4 0 0 0)\n Any further DFT definition will be discarded\n Please, verify this is what you really want\n\n\n gamma-point specific algorithms are used\n \n \n G-vector sticks info\n --------------------\n sticks: dense smooth PW G-vecs: dense smooth PW\n Sum 40945 20461 5129 6227117 2201421 274961\n \n Using Slab Decomposition\n \n\n\n bravais-lattice index = 0\n lattice parameter (alat) = 37.7945 a.u.\n unit-cell volume = 53986.6760 (a.u.)^3\n number of atoms/cell = 2\n number of atomic types = 1\n number of electrons = 12.00\n number of Kohn-Sham states= 10\n kinetic-energy cutoff = 45.0000 Ry\n charge density cutoff = 360.0000 Ry\n scf convergence threshold = 1.0E-08\n mixing beta = 0.3000\n number of iterations used = 8 local-TF mixing\n Exchange-correlation= PBE\n ( 1 4 3 4 0 0 0)\n\n GPU acceleration is ACTIVE. 1 visible GPUs per MPI rank\n\n Assuming isolated system, Martyna-Tuckerman method\n\n\n celldm(1)= 37.794522 celldm(2)= 0.000000 celldm(3)= 0.000000\n celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000\n\n crystal axes: (cart. coord. in units of alat)\n a(1) = ( 1.000000 0.000000 0.000000 ) \n a(2) = ( 0.000000 1.000000 0.000000 ) \n a(3) = ( 0.000000 0.000000 1.000000 ) \n\n reciprocal axes: (cart. coord. in units 2 pi/alat)\n b(1) = ( 1.000000 0.000000 0.000000 ) \n b(2) = ( 0.000000 1.000000 0.000000 ) \n b(3) = ( 0.000000 0.000000 1.000000 ) \n\n\n PseudoPot. # 1 for O read from file:\n ./pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF\n MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a\n Pseudo is Projector augmented-wave + core cor, Zval = 6.0\n Generated using "atomic" code by A. Dal Corso v.6.3\n Shape of augmentation charge: PSQ\n Using radial grid of 1095 points, 4 beta functions with: \n l(1) = 0\n l(2) = 0\n l(3) = 1\n l(4) = 1\n Q(r) pseudized with 0 coefficients \n\n\n atomic species valence mass pseudopotential\n O 6.00 16.00000 O ( 1.00)\n\n Starting magnetic structure \n atomic species magnetization\n O 0.500\n\n No symmetry found\n\n\n\n Cartesian axes\n\n site n. atom positions (alat units)\n 1 O tau( 1) = ( 1.0000000 1.0000000 0.9697500 )\n 2 O tau( 2) = ( 1.0000000 1.0000000 1.0302500 )\n\n --------------------------------------------\n DFT-D3 Dispersion Correction (no 3-body):\n --------------------------------------------\n Reference C6 values for interpolation: \n\n atom Coordination number C6\n O 0.000 31.01\n O 0.993 25.63\n O 1.989 20.74\n\n Values used:\n\n atom Coordination number R0_AB[au] C6 C8\n O 0.998 2.345 25.62 517.08\n O 0.998 2.345 25.62 517.08\n\n Molecular C6 ( Ry / a.u.^6 ) = 102.49\n\n\n number of k points= 1 Gaussian smearing, width (Ry)= 0.0050\n cart. coord. in units 2pi/alat\n k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000\n\n Dense grid: 3113559 G-vectors FFT dimensions: ( 240, 240, 240)\n\n Smooth grid: 1100711 G-vectors FFT dimensions: ( 162, 162, 162)\n\n Estimated max dynamical RAM per process > 5.94 GB\n Generating pointlists ...\n new r_m : 0.0250 (alat units) 0.9432 (a.u.) for type 1\n\n Initial potential from superposition of free atoms\n\n starting charge 12.0000, renormalised to 12.0000\n\n negative rho (up, down): 5.929E-03 1.976E-03\n Starting wfcs are 8 randomized atomic wfcs + 2 random wfcs\n\n total cpu time spent up to now is 8.5 secs\n\n Self-consistent Calculation\n\n iteration # 1 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 1.00E-02, avg # of iterations = 7.0\n\n negative rho (up, down): 4.938E-03 1.512E-03\n\n total cpu time spent up to now is 13.3 secs\n\n total energy = -82.89790575 Ry\n estimated scf accuracy < 0.20955867 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.06 Bohr mag/cell\n\n iteration # 2 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 1.75E-03, avg # of iterations = 1.5\n\n negative rho (up, down): 8.464E-03 2.003E-03\n\n total cpu time spent up to now is 17.9 secs\n\n total energy = -83.02115344 Ry\n estimated scf accuracy < 0.10219712 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.06 Bohr mag/cell\n\n iteration # 3 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 8.52E-04, avg # of iterations = 6.0\n\n negative rho (up, down): 6.593E-03 1.539E-03\n\n total cpu time spent up to now is 22.5 secs\n\n total energy = -83.03328630 Ry\n estimated scf accuracy < 0.00104050 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.06 Bohr mag/cell\n\n iteration # 4 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 3 eigenvalues not converged\n c_bands: 3 eigenvalues not converged\n ethr = 8.67E-06, avg # of iterations = 20.0\n\n negative rho (up, down): 5.264E-03 1.457E-03\n\n total cpu time spent up to now is 27.8 secs\n\n total energy = -83.03735758 Ry\n estimated scf accuracy < 0.00151215 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 5 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 1 eigenvalues not converged\n ethr = 8.67E-06, avg # of iterations = 17.5\n\n negative rho (up, down): 4.269E-03 1.253E-03\n\n total cpu time spent up to now is 33.1 secs\n\n total energy = -83.03730114 Ry\n estimated scf accuracy < 0.00151559 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 6 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 8.67E-06, avg # of iterations = 1.5\n\n negative rho (up, down): 3.122E-03 8.353E-04\n\n total cpu time spent up to now is 38.1 secs\n\n total energy = -83.03708129 Ry\n estimated scf accuracy < 0.00123936 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 7 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 8.67E-06, avg # of iterations = 1.5\n\n negative rho (up, down): 2.093E-03 4.173E-04\n\n total cpu time spent up to now is 43.3 secs\n\n total energy = -83.03701186 Ry\n estimated scf accuracy < 0.00054693 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 8 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 4.56E-06, avg # of iterations = 6.0\n\n negative rho (up, down): 2.106E-03 5.309E-04\n\n total cpu time spent up to now is 48.8 secs\n\n total energy = -83.03704567 Ry\n estimated scf accuracy < 0.00027882 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 9 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 1 eigenvalues not converged\n ethr = 2.32E-06, avg # of iterations = 19.0\n\n negative rho (up, down): 4.203E-03 2.174E-03\n\n total cpu time spent up to now is 54.7 secs\n\n total energy = -83.03710166 Ry\n estimated scf accuracy < 0.00023421 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 10 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 1.95E-06, avg # of iterations = 13.5\n\n negative rho (up, down): 5.340E-03 3.154E-03\n\n total cpu time spent up to now is 60.4 secs\n\n total energy = -83.03716218 Ry\n estimated scf accuracy < 0.00004755 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 11 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 3 eigenvalues not converged\n ethr = 3.96E-07, avg # of iterations = 11.0\n\n negative rho (up, down): 6.048E-03 3.688E-03\n\n total cpu time spent up to now is 66.0 secs\n\n total energy = -83.03719152 Ry\n estimated scf accuracy < 0.00003467 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 12 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 1 eigenvalues not converged\n ethr = 2.89E-07, avg # of iterations = 11.0\n\n negative rho (up, down): 6.107E-03 3.642E-03\n\n total cpu time spent up to now is 71.6 secs\n\n total energy = -83.03720170 Ry\n estimated scf accuracy < 0.00001274 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 13 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n c_bands: 1 eigenvalues not converged\n ethr = 1.06E-07, avg # of iterations = 10.5\n\n negative rho (up, down): 5.870E-03 3.331E-03\n\n total cpu time spent up to now is 77.2 secs\n\n total energy = -83.03720290 Ry\n estimated scf accuracy < 0.00000799 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 14 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 6.65E-08, avg # of iterations = 9.5\n\n negative rho (up, down): 5.949E-03 3.388E-03\n\n total cpu time spent up to now is 82.8 secs\n\n total energy = -83.03720787 Ry\n estimated scf accuracy < 0.00000074 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 15 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 6.17E-09, avg # of iterations = 4.0\n\n negative rho (up, down): 5.967E-03 3.403E-03\n\n total cpu time spent up to now is 88.3 secs\n\n total energy = -83.03720882 Ry\n estimated scf accuracy < 0.00000026 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 16 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 2.19E-09, avg # of iterations = 2.5\n\n negative rho (up, down): 5.959E-03 3.397E-03\n\n total cpu time spent up to now is 93.8 secs\n\n total energy = -83.03720932 Ry\n estimated scf accuracy < 0.00000012 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 17 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 9.81E-10, avg # of iterations = 3.0\n\n negative rho (up, down): 5.956E-03 3.396E-03\n\n total cpu time spent up to now is 99.2 secs\n\n total energy = -83.03720943 Ry\n estimated scf accuracy < 0.00000006 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 18 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 5.32E-10, avg # of iterations = 2.0\n\n negative rho (up, down): 5.950E-03 3.390E-03\n\n total cpu time spent up to now is 104.6 secs\n\n total energy = -83.03720946 Ry\n estimated scf accuracy < 0.00000002 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n iteration # 19 ecut= 45.00 Ry beta= 0.30\n Davidson diagonalization with overlap\n ethr = 1.58E-10, avg # of iterations = 4.0\n\n negative rho (up, down): 5.959E-03 3.402E-03\n \n Magnetic moment per site (integrated on atomic sphere of radius R)\n atom 1 (R=0.025) charge= 2.9164 magn= 0.5605\n atom 2 (R=0.025) charge= 2.9164 magn= 0.5605\n\n total cpu time spent up to now is 108.5 secs\n\n End of self-consistent calculation\n\n ------ SPIN UP ------------\n\n\n k = 0.0000 0.0000 0.0000 (137481 PWs) bands (ev):\n\n -32.9971 -20.5466 -13.5453 -13.5453 -13.5287 -6.8476 -6.8475 -0.3464\n -0.0477 0.0793\n\n ------ SPIN DOWN ----------\n\n\n k = 0.0000 0.0000 0.0000 (137481 PWs) bands (ev):\n\n -31.8067 -18.7519 -12.6227 -11.6806 -11.6806 -4.5362 -4.5362 -0.2631\n 0.0282 0.1409\n\n the Fermi energy is -5.6473 ev\n\n! total energy = -83.03720948 Ry\n total all-electron energy = -300.730990 Ry\n estimated scf accuracy < 9.6E-09 Ry\n smearing contrib. (-TS) = -0.00000000 Ry\n internal energy E=F+TS = -83.03720948 Ry\n\n The total energy is F=E-TS. E is the sum of the following terms:\n one-electron contribution = -165.96697768 Ry\n hartree contribution = 85.17523198 Ry\n xc contribution = -14.53662823 Ry\n ewald contribution = 31.48823073 Ry\n DFT-D3 Dispersion = -0.00053442 Ry\n one-center paw contrib. = -19.19653186 Ry\n\n total magnetization = 2.00 Bohr mag/cell\n absolute magnetization = 2.05 Bohr mag/cell\n\n convergence has been achieved in 19 iterations\n\n negative rho (up, down): 5.959E-03 3.402E-03\n\n Forces acting on atoms (cartesian axes, Ry/au):\n\n atom 1 type 1 force = -0.00000187 -0.00000237 -0.05499039\n atom 2 type 1 force = 0.00000187 0.00000237 0.05499039\n\n Total force = 0.077768 Total SCF correction = 0.000370\n\n Writing all to output data dir ./tmp/calc.save/ :\n XML data file, charge density, pseudopotentials, collected wavefunctions\n \n init_run : 6.82s CPU 8.23s WALL ( 1 calls)\n electrons : 87.87s CPU 100.43s WALL ( 1 calls)\n forces : 1.62s CPU 1.86s WALL ( 1 calls)\n force_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls)\n\n Called by init_run:\n wfcinit : 0.08s CPU 0.12s WALL ( 1 calls)\n potinit : 2.23s CPU 2.89s WALL ( 1 calls)\n hinit0 : 3.00s CPU 3.50s WALL ( 1 calls)\n\n Called by electrons:\n c_bands : 5.00s CPU 5.04s WALL ( 19 calls)\n sum_band : 9.17s CPU 10.19s WALL ( 19 calls)\n v_of_rho : 7.62s CPU 7.74s WALL ( 20 calls)\n newd : 7.37s CPU 7.38s WALL ( 20 calls)\n PAW_pot : 0.77s CPU 0.79s WALL ( 20 calls)\n mix_rho : 23.59s CPU 29.09s WALL ( 19 calls)\n energy_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls)\n\n Called by c_bands:\n init_us_2 : 0.05s CPU 0.05s WALL ( 80 calls)\n regterg : 4.48s CPU 4.52s WALL ( 38 calls)\n\n Called by *egterg:\n rdiaghg : 0.16s CPU 0.17s WALL ( 340 calls)\n h_psi : 2.78s CPU 2.80s WALL ( 342 calls)\n s_psi : 0.03s CPU 0.03s WALL ( 342 calls)\n g_psi : 0.02s CPU 0.02s WALL ( 302 calls)\n\n Called by h_psi:\n h_psi:calbec : 0.03s CPU 0.03s WALL ( 342 calls)\n vloc_psi : 2.48s CPU 2.50s WALL ( 342 calls)\n add_vuspsi : 0.18s CPU 0.19s WALL ( 342 calls)\n\n General routines\n calbec : 0.03s CPU 0.03s WALL ( 388 calls)\n fft : 19.80s CPU 19.81s WALL ( 374 calls)\n ffts : 8.10s CPU 8.10s WALL ( 2273 calls)\n fftw : 2.11s CPU 2.11s WALL ( 874 calls)\n interpolate : 29.34s CPU 35.09s WALL ( 40 calls)\n \n \n PWSCF : 1m36.71s CPU 1m51.31s WALL\n\n \n This run was terminated on: 17:42:36 17Aug2026 \n\n=------------------------------------------------------------------------------=\n JOB DONE.\n=------------------------------------------------------------------------------=\n","output_type":"stream"}],"execution_count":66},{"cell_type":"markdown","source":"Runs D3hess.x to generate information for ph.x","metadata":{}},{"cell_type":"code","source":"%%bash\ncat > run_qe.sh << 'EOF'\n#!/bin/bash\nexport CUDA_VISIBLE_DEVICES=${OMPI_COMM_WORLD_LOCAL_RANK}\nexec /kaggle/working/q-e-qe-7.6/bin/d3hess.x -nb 4 -in d3hess.in > d3hess.out\nEOF\nchmod +x run_qe.sh\n\nmpirun --allow-run-as-root -np 2 \\\n --bind-to none \\\n ./run_qe.sh || true","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:06.050871Z","iopub.execute_input":"2026-08-17T17:27:06.051311Z","iopub.status.idle":"2026-08-17T17:27:07.658186Z","shell.execute_reply.started":"2026-08-17T17:27:06.051283Z","shell.execute_reply":"2026-08-17T17:27:07.657532Z"}},"outputs":[{"name":"stderr","text":"Accelerator Fatal Error: No accelerator device found for cudafor_acc_malloc call\n\n File: /kaggle/working/q-e-qe-7.6/Modules/qexsd_copy.f90\n Function: qexsd_copy_band_structure:662\n Line: 756\n\n--------------------------------------------------------------------------\nPrimary job terminated normally, but 1 process returned\na non-zero exit code. Per user-direction, the job has been aborted.\n--------------------------------------------------------------------------\n--------------------------------------------------------------------------\nmpirun detected that one or more processes exited with non-zero status, thus causing\nthe job to be terminated. The first process to do so was:\n\n Process name: [[10785,1],1]\n Exit code: 1\n--------------------------------------------------------------------------\n","output_type":"stream"}],"execution_count":37},{"cell_type":"markdown","source":"Runs phonon calculations once phonpy has made the supercells.","metadata":{}},{"cell_type":"code","source":"import glob\nimport os\nimport re\n\n# 1. Sort all supercell files numerically\nall_files = glob.glob('supercell-*.in')\nall_files.sort(key=lambda f: int(re.sub(r'\\D', '', f)))\n\n# 2. Filter list to stop at 90\ntarget_files = []\nfor f in all_files:\n match = re.search(r'-(\\d+)\\.', f)\n if match and int(match.group(1)) <= 90:\n target_files.append(f)\n\n# 3. Create the parallel worker script\n# Rank 0 processes indices 0, 2, 4... Rank 1 processes indices 1, 3, 5...\nwith open(\"run_parallel.sh\", \"w\") as f:\n f.write(\"#!/bin/bash\\n\")\n f.write(\"export CUDA_VISIBLE_DEVICES=${OMPI_COMM_WORLD_LOCAL_RANK}\\n\")\n f.write(\"RANK=${OMPI_COMM_WORLD_LOCAL_RANK}\\n\")\n f.write(\"SIZE=${OMPI_COMM_WORLD_LOCAL_SIZE}\\n\")\n f.write(\"FILES=(\\\"$@\\\")\\n\\n\")\n \n f.write(\"for (( i=$RANK; i<${#FILES[@]}; i+=$SIZE )); do\\n\")\n f.write(\" IN_FILE=${FILES[$i]}\\n\")\n f.write(\" OUT_FILE=\\\"${IN_FILE%.in}.out\\\"\\n\")\n \n # Skip if output already exists and isn't empty\n f.write(\" if [ -s \\\"$OUT_FILE\\\" ]; then\\n\")\n f.write(\" echo \\\"Rank $RANK: Skipping $IN_FILE (already done)\\\"\\n\")\n f.write(\" continue\\n\")\n f.write(\" fi\\n\\n\")\n \n # Isolated work directory to prevent GPU scratch-file collisions\n f.write(\" WORKDIR=\\\"work_rank_${RANK}_idx_${i}\\\"\\n\")\n f.write(\" mkdir -p $WORKDIR && cp $IN_FILE $WORKDIR/in.in\\n\")\n \n f.write(\" echo \\\"Rank $RANK: Starting $IN_FILE on GPU $RANK\\\"\\n\")\n # Execute pw.x\n f.write(\" /kaggle/working/q-e-qe-7.6/bin/pw.x -in $WORKDIR/in.in > $OUT_FILE\\n\")\n \n f.write(\" rm -rf $WORKDIR\\n\")\n f.write(\"done\\n\")\n\n!chmod +x run_parallel.sh\n\n# 4. Launch the two workers\nfiles_str = \" \".join(target_files)\n!mpirun --allow-run-as-root -np 2 --bind-to none ./run_parallel.sh {files_str}","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:07.659211Z","iopub.execute_input":"2026-08-17T17:27:07.66002Z","iopub.status.idle":"2026-08-17T17:27:07.936553Z","shell.execute_reply.started":"2026-08-17T17:27:07.659985Z","shell.execute_reply":"2026-08-17T17:27:07.93577Z"}},"outputs":[],"execution_count":38},{"cell_type":"markdown","source":"## 6.(Optional) In case .in files not present and only .xyz file available ","metadata":{}},{"cell_type":"markdown","source":"Run this if you have .in files and need ld1.x to run to create a .upf file.","metadata":{}},{"cell_type":"code","source":"'''!cd /kaggle/working/q-e-qe-7.6/bin\n!make ld1 -j2'''\n!cd /kaggle/input/datasets/pcsciprav/actinide-basis-set-rel/fully-relativistic-basis\n!../q-e-qe-7.2/bin/ld1.x < /kaggle/input/datasets/pcsciprav/actinide-basis-set-rel/fully-relativistic-basis/pu.in > pu.out\n# Change the .in and .out file names to match the input .in file name. Use the same .out name.","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:07.937717Z","iopub.execute_input":"2026-08-17T17:27:07.938002Z","iopub.status.idle":"2026-08-17T17:27:08.182629Z","shell.execute_reply.started":"2026-08-17T17:27:07.937975Z","shell.execute_reply":"2026-08-17T17:27:08.181537Z"}},"outputs":[{"name":"stdout","text":"/bin/bash: line 1: ../q-e-qe-7.2/bin/ld1.x: No such file or directory\n","output_type":"stream"}],"execution_count":39},{"cell_type":"markdown","source":"Change the link to any pseudopotential file as an alternative to ld1.","metadata":{}},{"cell_type":"code","source":"!wget https://pseudopotentials.quantum-espresso.org/upf_files/V.pbe-spnl-kjpaw_psl.1.0.0.UPF\n#!wget https://pseudopotentials.quantum-espresso.org/upf_files/N.rel-pz-n-kjpaw_psl.1.0.0.UPF\n#!wget https://pseudopotentials.quantum-espresso.org/upf_files/F.rel-pbe-n-kjpaw_psl.0.1.UPF","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:08.184284Z","iopub.execute_input":"2026-08-17T17:27:08.184663Z","iopub.status.idle":"2026-08-17T17:27:41.133564Z","shell.execute_reply.started":"2026-08-17T17:27:08.18462Z","shell.execute_reply":"2026-08-17T17:27:41.13282Z"}},"outputs":[{"name":"stdout","text":"--2026-08-17 17:27:08-- https://pseudopotentials.quantum-espresso.org/upf_files/V.pbe-spnl-kjpaw_psl.1.0.0.UPF\nResolving pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)... 93.186.242.122\nConnecting to pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)|93.186.242.122|:443... connected.\n^C\n","output_type":"stream"}],"execution_count":40},{"cell_type":"markdown","source":"Run this snippet first and ensure persistence is set to files or variables and files.","metadata":{}},{"cell_type":"code","source":"import os\nimport shutil\nimport requests\n\nPSEUDO_DIR = \"pseudo\"\nos.makedirs(PSEUDO_DIR, exist_ok=True)\nBASE_URL = \"https://pseudopotentials.quantum-espresso.org/upf_files/\"\n\nmanual_pseudos = {\n #'V': '/kaggle/working/q-e-qe-7.5/V.pbe-spnl-kjpaw_psl.1.0.0.UPF'\n}\n\nmasses = {\n 'U': 238.03,\n 'Pu': 244.06,\n 'Au': 196.966570,\n 'Fr': 223,\n 'Cs': 132.91,\n 'N': 14.007,\n 'Nd': 144.242,\n 'Tc': 97.907,\n 'As': 74.9216,\n 'O': 16,\n 'C': 12,\n 'Os': 190.23,\n 'Pt': 198.9705762,\n 'Hg': 200.59,\n 'F': 18.998\n}\n\nhubbard_u = {\n #'U': 3.0\n}\n\ndef find_pseudo(element):\n return [\n f\"{element}.pbe-spn-kjpaw_psl.1.0.0.UPF\",\n f\"{element}.pbe-n-kjpaw_psl.1.0.0.UPF\",\n f\"{element}.pbe-kjpaw_psl.1.0.0.UPF\",\n ]\n\ndef try_download(element):\n for name in find_pseudo(element):\n path = os.path.join(PSEUDO_DIR, name)\n\n if os.path.exists(path):\n print(f\"Using existing pseudo: {path}\")\n return name\n\n url = BASE_URL + name\n try:\n r = requests.get(url, timeout=30)\n if r.status_code == 200 and len(r.content) > 0:\n with open(path, \"wb\") as f:\n f.write(r.content)\n print(f\"Downloaded {name}\")\n return name\n except Exception as e:\n print(f\"Could not download {name}: {e}\")\n\n return None\n\ndef install_manual_pseudo(element):\n src = manual_pseudos[element]\n if not os.path.exists(src):\n raise FileNotFoundError(f\"Manual pseudopotential for {element} not found: {src}\")\n\n filename = os.path.basename(src)\n dst = os.path.join(PSEUDO_DIR, filename)\n\n if not os.path.exists(dst):\n shutil.copyfile(src, dst)\n print(f\"Copied manual pseudo for {element} to {dst}\")\n else:\n print(f\"Using existing copied pseudo for {element}: {dst}\")\n\n return filename\n\ndef download_pseudo(element):\n if element in manual_pseudos:\n return install_manual_pseudo(element)\n\n result = try_download(element)\n if result:\n return result\n\n raise Exception(f\"No pseudopotential found for {element}\")\n\ndef xyz_to_qe(xyz_file, output=\"input.in\"):\n with open(xyz_file, \"r\", encoding=\"utf-8\") as f:\n lines = f.readlines()\n\n nat = int(lines[0].strip())\n coords = lines[2:2 + nat]\n\n atoms = []\n species_ordered = []\n\n for line in coords:\n parts = line.split()\n if len(parts) < 4:\n raise ValueError(f\"Invalid XYZ line: {line!r}\")\n el, x, y, z = parts[:4]\n x = float(x) + 10.0\n y = float(y) + 10.0\n z = float(z) + 10.0\n atoms.append((el, x, y, z))\n if el not in species_ordered:\n species_ordered.append(el)\n\n pseudo_map = {}\n for el in species_ordered:\n pseudo_map[el] = download_pseudo(el)\n\n with open(output, \"w\", encoding=\"ascii\", newline=\"\\n\") as f:\n # CONTROL\n f.write(\"&CONTROL\\n\")\n f.write(\" calculation = 'scf'\\n\") # Either keep it as relax or scf\n #f.write(\" restart_mode='restart'\\n\")\n f.write(\" pseudo_dir = './pseudo/'\\n\")\n f.write(\" outdir = './tmp/'\\n\")\n f.write(\" prefix = 'calc'\\n\")\n f.write(\" tprnfor = .true.\\n\") # Remove this and the line below if forces for phonons not needed\n f.write(\" tstress = .true.\\n\")\n f.write(\"/\\n\\n\")\n\n # SYSTEM\n f.write(\"&SYSTEM\\n\")\n f.write(f\" nat = {nat}\\n\")\n f.write(f\" ntyp = {len(species_ordered)}\\n\")\n f.write(\" ecutwfc = 45\\n\")\n f.write(\" nspin = 2\\n\")\n f.write(\" starting_magnetization(1) = 0.5\\n\")\n #f.write(\" tot_charge = 1\\n\") # Remove comment if using charged body\n f.write(\" ecutrho = 360\\n\")\n # f.write(\" nbnd = 112\\n\")\n f.write(\" input_dft = 'PBE'\\n\")\n f.write(\" occupations = 'smearing'\\n\")\n f.write(\" smearing = 'gaussian'\\n\")\n f.write(\" degauss = 0.005\\n\")\n f.write(\" vdw_corr = 'grimme-d3'\\n\")\n f.write(\" dftd3_version = 4\\n\")\n f.write(\" dftd3_threebody = .false.\\n\")\n f.write(\" assume_isolated = 'mt'\\n\")\n f.write(\" ibrav = 0\\n\")\n f.write(\" nosym = .true.\\n\")\n f.write(\" noinv = .true.\\n\")\n f.write(\" noncolin = .false.\\n\")\n f.write(\" lspinorb = .false.\\n\")\n f.write(\"/\\n\\n\")\n\n # ELECTRONS\n f.write(\"&ELECTRONS\\n\")\n f.write(\" conv_thr = 1.0d-8\\n\")\n f.write(\" mixing_beta = 0.3\\n\")\n f.write(\" mixing_mode = 'local-TF'\\n\")\n f.write(\" electron_maxstep = 250\\n\")\n f.write(\"/\\n\\n\")\n \n # IONS\n # Use only when running calculation = relax, otherwise comment it out. Change damp to bfgs if the system is fairly stable.\n '''f.write(\"&IONS\\n\")\n f.write(\" ion_dynamics = 'bfgs'\\n\")\n f.write(\" trust_radius_ini = 0.10\\n\") # Lower for unstable systems\n f.write(\" trust_radius_max = 0.50\\n\") # Lower for unstable systems\n #f.write(\" upscale = 0.5\\n\")\n f.write(\"/\\n\\n\")'''\n\n # ATOMIC_SPECIES\n f.write(\"ATOMIC_SPECIES\\n\")\n for el in species_ordered:\n mass = masses.get(el, 1.0)\n pseudo_filename = pseudo_map[el]\n f.write(f\"{el:>3} {mass:10.5f} {pseudo_filename}\\n\")\n \n # ATOMIC_POSITIONS\n f.write(\"\\nATOMIC_POSITIONS angstrom\\n\")\n for el, x, y, z in atoms:\n f.write(f\"{el:>3} {x} {y} {z}\\n\")\n \n # CELL PARAMETERS ANGSTROMS\n f.write(\"\\nCELL_PARAMETERS angstrom\\n\")\n f.write(\"20.0 0.0 0.0\\n\")\n f.write(\"0.0 20.0 0.0\\n\")\n f.write(\"0.0 0.0 20.0\\n\")\n\n # K_POINTS\n f.write(\"\\nK_POINTS gamma\\n\")\n #f.write(\"2 2 2 0 0 0\\n\")\n\n # HUBBARD\n has_hubbard = any(el in hubbard_u for el in species_ordered)\n if has_hubbard:\n f.write(\"\\nHUBBARD ortho-atomic\\n\")\n for el in species_ordered:\n if el in hubbard_u:\n f.write(f\"U {el}-5f {hubbard_u[el]}\\n\")\n\n print(f\"QE input ready: {output}\")\n print(\"Pseudopotentials used:\")\n for el in species_ordered:\n print(f\" {el} -> {pseudo_map[el]}\")\n\nxyz_to_qe(\"/kaggle/working/q-e-qe-7.6/o2.xyz\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-08-17T17:40:36.545898Z","iopub.execute_input":"2026-08-17T17:40:36.546293Z","iopub.status.idle":"2026-08-17T17:40:36.847922Z","shell.execute_reply.started":"2026-08-17T17:40:36.546267Z","shell.execute_reply":"2026-08-17T17:40:36.84712Z"}},"outputs":[{"name":"stdout","text":"Using existing pseudo: pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF\nQE input ready: input.in\nPseudopotentials used:\n O -> O.pbe-n-kjpaw_psl.1.0.0.UPF\n","output_type":"stream"}],"execution_count":63},{"cell_type":"markdown","source":"Add fast files for reducing energies to find true energies in the RocketCEA/Cantera code","metadata":{}},{"cell_type":"code","source":"%%bash\ncat > o2.xyz << 'EOF'\n2\noxygen\nO 10.000000 10.000000 9.395000\nO 10.000000 10.000000 10.605000\nEOF","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2026-08-17T17:39:27.716241Z","iopub.execute_input":"2026-08-17T17:39:27.716757Z","iopub.status.idle":"2026-08-17T17:39:27.726529Z","shell.execute_reply.started":"2026-08-17T17:39:27.716712Z","shell.execute_reply":"2026-08-17T17:39:27.725925Z"}},"outputs":[],"execution_count":61},{"cell_type":"code","source":"prefix = \"calc\"\noutdir = \"./tmp/\"\nfilhess = f\"{prefix}.hess\"\nstep = 1.0e-3\n\nd3hess_input = f\"\"\"&INPUT\n prefix = '{prefix}',\n outdir = '{outdir}',\n filhess = '{filhess}',\n step = {step:.1e}\n/\n\"\"\"\n\nwith open(\"d3hess.in\", \"w\") as f:\n f.write(d3hess_input)\n\nprint(\"Created d3hess.in\")\nprint(d3hess_input)","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.7818Z","iopub.status.idle":"2026-08-17T17:27:42.782124Z","shell.execute_reply.started":"2026-08-17T17:27:42.781971Z","shell.execute_reply":"2026-08-17T17:27:42.781987Z"}},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Clones input.in to the supercell.in for running parallel finite displacement phonons.","metadata":{}},{"cell_type":"code","source":"import glob\n\n# 1. Read your baseline file and split it in half around the coordinates\nwith open('input.in', 'r') as f:\n baseline_lines = f.readlines()\n\npre_positions = []\npost_positions = []\nis_positions_block = False\npassed_positions = False\n\n# These keywords tell the script when the position block ends\nqe_keywords = ['&CONTROL', '&SYSTEM', '&ELECTRONS', '&IONS', '&CELL', \n 'K_POINTS', 'CELL_PARAMETERS', 'ATOMIC_SPECIES']\n\nfor line in baseline_lines:\n line_upper = line.strip().upper()\n \n if line_upper.startswith('ATOMIC_POSITIONS'):\n is_positions_block = True\n continue\n \n if is_positions_block:\n if any(line_upper.startswith(kw) for kw in qe_keywords):\n is_positions_block = False\n passed_positions = True\n post_positions.append(line)\n continue\n \n if not is_positions_block:\n if not passed_positions:\n pre_positions.append(line)\n else:\n post_positions.append(line)\n\n# 2. Extract the nudged coordinates from Phonopy's files\nfor target_file in glob.glob('supercell-*.in'):\n with open(target_file, 'r') as f:\n target_lines = f.readlines()\n \n new_positions = []\n in_target_pos = False\n \n for line in target_lines:\n line_upper = line.strip().upper()\n \n if line_upper.startswith('ATOMIC_POSITIONS'):\n in_target_pos = True\n new_positions.append(line)\n continue\n \n if in_target_pos:\n if any(line_upper.startswith(kw) for kw in qe_keywords):\n break\n if line.strip(): # Keep the coordinate lines\n new_positions.append(line)\n\n # 3. Sandwich the new coordinates inside your original baseline settings\n if new_positions:\n with open(target_file, 'w') as f:\n f.writelines(pre_positions)\n f.write(\"\\n\")\n f.writelines(new_positions)\n f.write(\"\\n\")\n f.writelines(post_positions)\n print(f\"Successfully applied baseline settings to: {target_file}\")\n else:\n print(f\"Skipped: Could not find coordinates in {target_file}\")","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.783947Z","iopub.status.idle":"2026-08-17T17:27:42.784461Z","shell.execute_reply.started":"2026-08-17T17:27:42.784333Z","shell.execute_reply":"2026-08-17T17:27:42.784349Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy-init -d --qe --dim=\"1 1 1\" -c input.in","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.785901Z","iopub.status.idle":"2026-08-17T17:27:42.786157Z","shell.execute_reply.started":"2026-08-17T17:27:42.78603Z","shell.execute_reply":"2026-08-17T17:27:42.786044Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!rm -rf supercell-*.in\n!rm -rf supercell.in","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.787508Z","iopub.status.idle":"2026-08-17T17:27:42.787855Z","shell.execute_reply.started":"2026-08-17T17:27:42.787735Z","shell.execute_reply":"2026-08-17T17:27:42.787751Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy --qe -f supercell-[0-9][0-9][0-9].out","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.788913Z","iopub.status.idle":"2026-08-17T17:27:42.789425Z","shell.execute_reply.started":"2026-08-17T17:27:42.789298Z","shell.execute_reply":"2026-08-17T17:27:42.789315Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!touch mesh.conf\nwith open(\"mesh.conf\", \"w\") as f:\n f.write(\"ATOM_NAME = C N F O H\\n\")\n f.write(\"DIM = 1 1 1\\n\")\n f.write(\"MESH = 1 1 1\\n\")\n f.write(\"FORCE_SETS = READ\\n\")\n\nprint(\"mesh.conf has been created successfully.\")","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.790502Z","iopub.status.idle":"2026-08-17T17:27:42.790859Z","shell.execute_reply.started":"2026-08-17T17:27:42.790726Z","shell.execute_reply":"2026-08-17T17:27:42.790748Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!phonopy --qe -c input.in -p mesh.conf","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.791944Z","iopub.status.idle":"2026-08-17T17:27:42.792167Z","shell.execute_reply.started":"2026-08-17T17:27:42.792062Z","shell.execute_reply":"2026-08-17T17:27:42.792074Z"}},"outputs":[],"execution_count":null},{"cell_type":"code","source":"!cat mesh.yaml","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.792948Z","iopub.status.idle":"2026-08-17T17:27:42.793306Z","shell.execute_reply.started":"2026-08-17T17:27:42.793125Z","shell.execute_reply":"2026-08-17T17:27:42.793146Z"}},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Used to create molecular dynamics setup. Can be extremely sensitive.","metadata":{}},{"cell_type":"code","source":"def xyz_to_qe(xyz_file, output=\"input.in\", mode='cp'):\n with open(xyz_file, \"r\", encoding=\"utf-8\") as f:\n lines = f.readlines()\n\n nat = int(lines[0].strip())\n coords = lines[2:2 + nat]\n atoms = []\n species_ordered = []\n\n for line in coords:\n parts = line.split()\n el, x, y, z = parts[:4]\n atoms.append((el, float(x)+10.0, float(y)+10.0, float(z)+10.0))\n if el not in species_ordered: species_ordered.append(el)\n\n pseudo_map = {el: download_pseudo(el) for el in species_ordered}\n\n with open(output, \"w\", encoding=\"ascii\", newline=\"\\n\") as f:\n # --- 1. CONTROL ---\n # Stripped to the absolute bare minimums\n f.write(\"&CONTROL\\n\")\n f.write(\" calculation = 'cp',\\n\")\n f.write(\" restart_mode = 'from_scratch',\\n\")\n f.write(\" prefix = 'tesseract',\\n\")\n f.write(\" pseudo_dir = './pseudo/',\\n\")\n f.write(\" outdir = './tmp/',\\n\")\n f.write(\" dt = 5.0,\\n\")\n f.write(\" nstep = 500,\\n\")\n f.write(\" ndr = 51,\\n\")\n f.write(\" ndw = 51\\n\") # Removed TQR\n f.write(\"/\\n\\n\")\n\n # --- 2. SYSTEM ---\n f.write(\"&SYSTEM\\n\")\n f.write(f\" ibrav = 0, nat = {nat}, ntyp = {len(species_ordered)},\\n\")\n f.write(\" ecutwfc = 65.0,\\n\")\n f.write(\" ecutrho = 260.0,\\n\")\n f.write(\" input_dft = 'PBE',\\n\")\n f.write(\" nosym = .true.\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 3. ELECTRONS ---\n f.write(\"&ELECTRONS\\n\")\n f.write(\" electron_dynamics = 'damp',\\n\")\n f.write(\" electron_damping = 0.1,\\n\")\n f.write(\" emass = 400.0,\\n\")\n f.write(\" emass_cutoff = 2.5\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 4. IONS ---\n f.write(\"&IONS\\n\")\n f.write(\" ion_dynamics = 'none'\\n\")\n f.write(\"/\\n\\n\")\n\n # --- 5. ATOMIC DATA ---\n f.write(\"ATOMIC_SPECIES\\n\")\n for el in species_ordered:\n f.write(f\"{el:>3} {masses.get(el, 1.0):10.5f} {pseudo_map[el]}\\n\")\n\n f.write(\"\\nATOMIC_POSITIONS angstrom\\n\")\n for el, x, y, z in atoms:\n f.write(f\"{el:>3} {x:12.8f} {y:12.8f} {z:12.8f}\\n\")\n \n f.write(\"\\nCELL_PARAMETERS angstrom\\n\")\n f.write(\"20.0 0.0 0.0\\n0.0 20.0 0.0\\n0.0 0.0 20.0\\n\")\n\n print(f\"✅ Clean CP Input ready: {output}\")","metadata":{"trusted":true,"collapsed":true,"jupyter":{"source_hidden":true,"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.794546Z","iopub.status.idle":"2026-08-17T17:27:42.794879Z","shell.execute_reply.started":"2026-08-17T17:27:42.794714Z","shell.execute_reply":"2026-08-17T17:27:42.794756Z"}},"outputs":[],"execution_count":null},{"cell_type":"markdown","source":"Generates ph.x input, to be used only after running d3hess.x","metadata":{}},{"cell_type":"code","source":"def generate_ph_input_fixed(prefix=\"calc\", outdir=\"./tmp/\", verbosity=\"high\"):\n with open(\"ph.in\", \"w\") as f:\n f.write(\"&inputph\\n\")\n f.write(f\" prefix = '{prefix}',\\n\")\n f.write(f\" outdir = '{outdir}',\\n\")\n f.write(\" tr2_ph = 1.0d-10,\\n\")\n f.write(\" alpha_mix(1) = 0.10,\\n\")\n f.write(\" nmix_ph = 8,\\n\")\n f.write(\" diagonalization = 'cg',\\n\")\n f.write(\" recover = .true.,\\n\")\n f.write(\" niter_ph = 50,\\n\")\n f.write(\" search_sym = .false.,\\n\")\n f.write(\" fildyn = 'calc.dyn',\\n\")\n f.write(\" trans = .true.,\\n\")\n #f.write(\" ldisp = .false.,\\n\")\n f.write(f\" verbosity = '{verbosity}'\\n\")\n f.write(\"/\\n\")\n f.write(\"0.0 0.0 0.0\\n\")\n\n print(\"Generated ph.in for Gamma point molecular vibrational frequencies\")\n\n# Test single q-point first\ngenerate_ph_input_fixed(verbosity='high')","metadata":{"trusted":true,"collapsed":true,"jupyter":{"outputs_hidden":true},"execution":{"iopub.status.busy":"2026-08-17T17:27:42.796228Z","iopub.status.idle":"2026-08-17T17:27:42.796585Z","shell.execute_reply.started":"2026-08-17T17:27:42.796405Z","shell.execute_reply":"2026-08-17T17:27:42.79643Z"}},"outputs":[],"execution_count":null}]} \ No newline at end of file