StartDate: 2026-06-23 06:22:14+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 3c69fd194fcffa4084502554522dd273ea10b924 CommitTime: 2026-06-22 21:41:30 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Support native-grid SKALA GAPW stress and k-points (#5421) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=3c69fd194fcffa4084502554522dd273ea10b924 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 420.7MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 57467b12e14c Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Running in e0807217e76b Installing Ubuntu packages... W: https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/InRelease: Key is stored in legacy trusted.gpg keyring (/etc/apt/trusted.gpg), see the DEPRECATION section in apt-key(8) for details. debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15363 files and directories currently installed.) 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Setting up automake (1:1.16.5-1.3ubuntu1) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.13) ... Setting up wget (1.21.4-1ubuntu4.1) ... Setting up libopts25-dev:amd64 (1:5.18.16-5build1) ... Setting up libtool (2.4.7-7build1) ... Setting up guile-3.0-libs:amd64 (3.0.9-1build2) ... Setting up python3.12 (3.12.3-1ubuntu0.13) ... Setting up autogen (1:5.18.16-5build1) ... Setting up pkgconf:amd64 (1.8.1-2build1) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.13) ... Setting up libgssapi-krb5-2:amd64 (1.20.1-6ubuntu2.6) ... Setting up pkg-config:amd64 (1.8.1-2build1) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libssh-4:amd64 (0.10.6-2ubuntu0.4) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up libtool-bin (2.4.7-7build1) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.9) ... Setting up python3 (3.12.3-0ubuntu2.1) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.13) ... Setting up python3-wheel (0.42.0-2) ... Setting up python3.12-dev (3.12.3-1ubuntu0.13) ... Setting up git (1:2.43.0-1ubuntu7.3) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.2) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.2) ... Setting up python3-dev (3.12.3-0ubuntu2.1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.3) ... Processing triggers for libc-bin (2.39-0ubuntu8.5) ... /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-pkcs11.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-allocator.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-opencl.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libcuda.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-pkcs11-openssl3.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-nvvm.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ml.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ptxjitcompiler.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libcudadebugger.so.535.183.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-cfg.so.535.183.06 is empty, not checked. Processing triggers for ca-certificates (20260601~24.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container e0807217e76b ---> 3b167c10053d Step 9/46 : RUN mkdir scripts ---> Running in e5dbb1c6c776 ---> Removed intermediate container e5dbb1c6c776 ---> 75ccef4dc588 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/build_utils/fypp ./scripts/ ---> bae3ceedcfe3 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 32db230c32fc Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in 33239e016d31 No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1172) Installing one of the packages requires CMake but CMake is not found in system, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 12 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container 33239e016d31 ---> 548a0d8303b2 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 5aa6cc311a23 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 3662188845df ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 6.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 3662188845df ---> b9c31c674083 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 7ed2faa85807 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 5222894e85d8 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 612.00 seconds. ---> Removed intermediate container 5222894e85d8 ---> dc4d30c14c58 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 7e97f0a69dcb Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 1f22a5d0080d ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 315.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 1f22a5d0080d ---> 01e753365ddc Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 448d2fbbf61d Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in b7ecbedaa4b8 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 174.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 559.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 445.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container b7ecbedaa4b8 ---> 5774ef496d47 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> f4803a4cc1d9 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 11509667bb2c ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-db07b74.tar.gz -O libxsmm-db07b74.tar.gz libxsmm-db07b74.tar.gz: OK Checksum of libxsmm-db07b74.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-db07b74 Step libxsmm took 23.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://codeload.github.com/hfp/libxs/tar.gz/ee1e6ab -O libxs-ee1e6ab.tar.gz libxs-ee1e6ab.tar.gz: OK Checksum of ee1e6ab Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-ee1e6ab Step libxs took 9.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 39.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 70.00 seconds. ---> Removed intermediate container 11509667bb2c ---> a09eaeeacc72 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> fbe0667a9a37 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 631581b8909b ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 332.00 seconds. ---> Removed intermediate container 631581b8909b ---> 7bf0c3b7f95d Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> a75e4b95ab75 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in b7d665dcaa9d ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 77.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container b7d665dcaa9d ---> 100864c75e22 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 3155520e72d5 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 5880555f37bc ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 137.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 26.00 seconds. Step libsmeagol took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 5880555f37bc ---> aa04201ad000 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> d67e48b3e34b Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in c49e311a94cd Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 44.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 23.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Step sirius took 434.00 seconds. Step libfci took 0.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container c49e311a94cd ---> d53e48584c7a Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> b426b4a9e093 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 470537e48497 ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 148.00 seconds. ---> Removed intermediate container 470537e48497 ---> e846d8463b8b Step 33/46 : WORKDIR /opt/cp2k ---> Running in ea644a4cb945 ---> Removed intermediate container ea644a4cb945 ---> 16cedd09bdb1 Step 34/46 : COPY ./src ./src ---> fb4f6bb74886 Step 35/46 : COPY ./data ./data ---> 302e953b47b6 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> cb6d4cd2e60c Step 37/46 : COPY ./cmake ./cmake ---> 1b70d85c7869 Step 38/46 : COPY ./CMakeLists.txt . ---> dd3fe0348824 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> c6254643c9dd Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in e7fe86613eb6 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 52 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - include directories: - libraries: - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - libraries : - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.9s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container e7fe86613eb6 ---> b618a90df6b1 Step 41/46 : COPY ./benchmarks ./benchmarks ---> d36ca36c8c36 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> c944ebc29622 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4cd730ce750e Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in cafc7e11e4d6 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.028 109.594 109.594 qs_mol_dyn_low 1 2.0 0.005 0.005 109.107 109.110 qs_forces 11 3.9 0.002 0.002 109.051 109.051 qs_energies 11 4.9 0.001 0.001 97.315 97.316 scf_env_do_scf 11 5.9 0.001 0.001 80.378 80.378 scf_env_do_scf_inner_loop 112 6.6 0.006 0.009 67.416 67.417 velocity_verlet 10 3.0 0.002 0.002 66.861 66.881 rebuild_ks_matrix 123 8.3 0.001 0.001 30.242 30.244 qs_ks_build_kohn_sham_matrix 123 9.3 0.021 0.021 30.241 30.243 qs_ks_update_qs_env 123 7.6 0.002 0.002 28.281 28.281 dbcsr_multiply_generic 2387 12.5 0.162 0.164 27.263 27.350 qs_rho_update_rho_low 123 7.7 0.001 0.001 24.272 24.287 calculate_rho_elec 123 8.7 0.960 0.964 24.271 24.286 qs_scf_new_mos 112 7.6 0.001 0.001 22.450 22.456 qs_scf_loop_do_ot 112 8.6 0.001 0.001 22.449 22.455 ot_scf_mini 112 9.6 0.003 0.003 20.331 20.332 fft_wrap_pw1pw2 1241 11.7 0.025 0.025 17.721 17.759 sum_up_and_integrate 123 10.3 0.003 0.003 16.505 16.586 integrate_v_rspace 123 11.3 0.374 0.379 16.402 16.484 fft_wrap_pw1pw2_140 503 12.2 0.003 0.003 15.239 15.291 multiply_cannon 2387 13.5 0.381 0.386 13.663 13.668 init_scf_loop 11 6.9 0.000 0.000 12.876 12.876 multiply_cannon_loop 2387 14.5 0.288 0.289 12.465 12.475 ot_mini 112 10.6 0.001 0.001 11.910 11.911 make_m2s 4774 13.5 0.050 0.050 11.811 11.826 grid_collocate_task_list 123 9.7 11.681 11.769 11.681 11.769 density_rs2pw 123 9.7 0.009 0.009 11.594 11.716 make_images 4774 14.5 1.232 1.245 11.614 11.628 grid_integrate_task_list 123 12.3 9.186 9.271 9.186 9.271 pw_gpu_r3dc1d_3d_ps 626 13.2 2.484 2.496 9.085 9.095 pw_gpu_c1dr3d_3d_ps 615 14.2 2.368 2.391 8.604 8.632 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.408 8.568 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.191 8.191 init_scf_run 11 5.9 0.000 0.000 8.068 8.068 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.067 8.067 prepare_preconditioner 11 7.9 0.000 0.000 7.905 7.906 make_preconditioner 11 8.9 0.000 0.000 7.905 7.906 qs_ot_get_derivative 112 11.6 0.002 0.002 7.285 7.286 hybrid_alltoall_any 4927 16.4 5.089 5.106 6.991 7.020 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.629 6.904 make_images_data 4774 15.5 0.065 0.065 6.856 6.888 potential_pw2rs 123 12.3 0.038 0.039 6.841 6.843 multiply_cannon_multrec 4774 15.5 2.132 2.140 6.722 6.736 mp_alltoall_z22v 1241 15.7 4.610 4.689 4.610 4.689 ot_diis_step 112 11.6 0.006 0.007 4.601 4.601 build_core_ppl_forces 11 5.9 4.309 4.430 4.309 4.430 dbcsr_mm_accdrv_process 9964 16.2 0.849 1.030 4.188 4.209 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.200 4.202 wfi_extrapolate 11 7.9 0.001 0.001 4.117 4.117 mp_waitall_1 67339 16.9 3.958 3.988 3.958 3.988 apply_preconditioner_dbcsr 123 12.6 0.000 0.000 3.936 3.937 apply_single 123 13.6 0.001 0.001 3.936 3.937 dbcsr_complete_redistribute 329 12.2 1.345 1.360 3.542 3.821 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.575 3.681 calculate_dm_sparse 123 9.5 0.001 0.001 3.612 3.617 qs_ot_get_p 123 10.4 0.002 0.002 3.572 3.573 multiply_cannon_sync_h2d 4774 15.5 3.139 3.177 3.139 3.177 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.162 3.162 transfer_rs2pw 503 10.6 0.009 0.009 2.802 2.902 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.888 2.889 jit_kernel_multiply 12 15.7 2.682 2.884 2.682 2.884 yz_to_x 626 14.2 0.490 0.493 2.834 2.874 pw_poisson_solve 123 10.3 0.003 0.003 2.862 2.863 x_to_yz 615 15.2 0.523 0.525 2.788 2.823 qs_create_task_list 11 7.9 0.000 0.000 2.699 2.801 generate_qs_task_list 11 8.9 1.223 1.237 2.699 2.801 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.762 2.764 qs_ot_get_derivative_taylor 63 13.0 0.003 0.003 2.654 2.654 calculate_first_density_matrix 1 7.0 0.000 0.000 2.540 2.540 transfer_rs2pw_140 134 11.5 1.678 1.700 2.329 2.442 cp_fm_cholesky_invert 11 10.9 2.423 2.423 2.423 2.423 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.341 2.341 pw_gpu_fg 626 14.2 2.288 2.309 2.288 2.309 qs_ot_p2m_diag 50 11.0 0.095 0.096 2.294 2.297 dbcsr_special_finalize 7161 15.5 0.044 0.045 2.219 2.221 build_core_ppl 11 7.9 2.207 2.210 2.207 2.210 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=109.594, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=74.719, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.681, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=9.186, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.089, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.61, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.309, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 102.575 102.575 qs_mol_dyn_low 1 2.0 0.005 0.005 102.112 102.115 qs_forces 11 3.9 0.002 0.002 102.061 102.061 qs_energies 11 4.9 0.001 0.001 90.274 90.275 scf_env_do_scf 11 5.9 0.001 0.001 72.526 72.526 velocity_verlet 10 3.0 0.002 0.002 64.170 64.188 scf_env_do_scf_inner_loop 100 6.6 0.006 0.008 59.257 59.258 rebuild_ks_matrix 111 8.3 0.001 0.001 27.917 27.920 qs_ks_build_kohn_sham_matrix 111 9.3 0.019 0.019 27.916 27.919 qs_ks_update_qs_env 111 7.6 0.001 0.001 25.813 25.817 dbcsr_multiply_generic 2037 12.5 0.143 0.144 25.225 25.242 qs_rho_update_rho_low 111 7.7 0.001 0.001 20.598 20.620 calculate_rho_elec 111 8.7 0.864 0.870 20.597 20.619 qs_scf_new_mos 100 7.6 0.001 0.001 20.319 20.324 qs_scf_loop_do_ot 100 8.6 0.001 0.001 20.318 20.323 ot_scf_mini 100 9.6 0.003 0.003 18.436 18.439 fft_wrap_pw1pw2 1121 11.7 0.022 0.022 16.060 16.073 sum_up_and_integrate 111 10.3 0.003 0.003 15.531 15.563 integrate_v_rspace 111 11.3 0.341 0.343 15.438 15.470 fft_wrap_pw1pw2_140 455 12.2 0.003 0.003 13.800 13.850 init_scf_loop 11 6.9 0.000 0.000 13.183 13.183 multiply_cannon 2037 13.5 0.327 0.335 12.615 12.766 multiply_cannon_loop 2037 14.5 0.253 0.253 11.462 11.491 make_m2s 4074 13.5 0.044 0.044 11.032 11.165 make_images 4074 14.5 1.162 1.222 10.857 10.990 ot_mini 100 10.6 0.001 0.001 10.847 10.851 density_rs2pw 111 9.7 0.008 0.008 10.498 10.646 grid_collocate_task_list 111 9.7 9.207 9.323 9.207 9.323 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.110 9.110 grid_integrate_task_list 111 12.3 8.909 8.941 8.909 8.941 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.454 8.598 pw_gpu_r3dc1d_3d_ps 566 13.2 2.280 2.312 8.251 8.259 prepare_preconditioner 11 7.9 0.000 0.000 8.193 8.203 make_preconditioner 11 8.9 0.000 0.000 8.193 8.203 init_scf_run 11 5.9 0.000 0.000 7.966 7.967 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.966 7.966 pw_gpu_c1dr3d_3d_ps 555 14.2 2.134 2.146 7.781 7.785 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.921 7.192 hybrid_alltoall_any 4221 16.3 4.697 4.805 6.574 6.589 qs_ot_get_derivative 100 11.6 0.002 0.002 6.564 6.567 make_images_data 4074 15.5 0.056 0.057 6.430 6.446 multiply_cannon_multrec 4074 15.5 1.906 1.908 6.338 6.374 potential_pw2rs 111 12.3 0.035 0.036 6.187 6.188 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.517 4.654 build_core_ppl_forces 11 5.9 4.355 4.489 4.355 4.489 ot_diis_step 100 11.6 0.006 0.006 4.261 4.261 mp_alltoall_z22v 1121 15.7 4.151 4.234 4.151 4.234 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.161 4.221 dbcsr_mm_accdrv_process 8760 16.1 1.224 1.828 4.077 4.114 wfi_extrapolate 11 7.9 0.002 0.002 4.011 4.011 dbcsr_complete_redistribute 317 12.2 1.347 1.353 3.720 3.986 mp_waitall_1 57491 16.9 3.675 3.845 3.675 3.845 apply_preconditioner_dbcsr 111 12.6 0.000 0.000 3.783 3.785 apply_single 111 13.6 0.001 0.001 3.783 3.785 qs_create_task_list 11 7.9 0.000 0.000 3.595 3.671 generate_qs_task_list 11 8.9 1.524 1.542 3.595 3.671 calculate_dm_sparse 111 9.5 0.001 0.001 3.370 3.380 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.185 3.185 qs_ot_get_p 111 10.4 0.001 0.001 3.111 3.115 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.948 2.959 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.925 2.931 jit_kernel_multiply 12 16.1 2.259 2.894 2.259 2.894 multiply_cannon_sync_h2d 4074 15.5 2.821 2.841 2.821 2.841 transfer_rs2pw 455 10.6 0.008 0.008 2.611 2.809 yz_to_x 566 14.2 0.440 0.444 2.554 2.607 calculate_first_density_matrix 1 7.0 0.000 0.000 2.575 2.575 pw_poisson_solve 111 10.3 0.003 0.003 2.558 2.559 x_to_yz 555 15.2 0.471 0.474 2.509 2.532 cp_fm_cholesky_invert 11 10.9 2.512 2.512 2.512 2.512 transfer_rs2pw_140 122 11.5 1.525 1.542 2.187 2.396 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.355 2.357 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.334 2.342 qs_ot_get_derivative_taylor 57 13.0 0.002 0.002 2.287 2.290 build_core_ppl 11 7.9 2.152 2.191 2.152 2.191 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.868 2.148 pw_gpu_fg 566 14.2 2.070 2.094 2.070 2.094 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=102.575, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=71.256, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.207, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.909, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.697, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.355, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.151, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... failed. ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 3.9 0.00000526 -1102.7676349422 -2.35E-08 2 OT DIIS 0.80E-01 1.7 0.00003544 -1102.7676347282 2.14E-07 3 OT DIIS 0.80E-01 1.7 0.00000809 -1102.7676347268 1.40E-09 4 OT DIIS 0.80E-01 1.7 0.00000633 -1102.7676347448 -1.80E-08 5 OT DIIS 0.80E-01 1.7 0.00000768 -1102.7676347798 -3.49E-08 6 OT DIIS 0.80E-01 1.7 0.00000227 -1102.7676347930 -1.32E-08 7 OT DIIS 0.80E-01 1.7 0.00000341 -1102.7676348644 -7.14E-08 8 OT SD 0.80E-01 1.7 0.00006255 -1102.7676348695 -5.09E-09 9 OT DIIS 0.80E-01 1.7 0.00002341 -1102.7676088691 2.60E-05 10 OT DIIS 0.80E-01 1.7 0.00001563 -1102.7676347794 -2.59E-05 Leaving inner SCF loop after reaching 10 steps. Electronic density on regular grids: -512.0000000043 -0.0000000043 Core density on regular grids: 511.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000000045 Total charge density g-space grids: -0.0000000045 Overlap energy of the core charge distribution: 0.00000091569564 Self energy of the core charge distribution: -2838.67351367283345 Core Hamiltonian energy: 824.05924613954028 Hartree energy: 1182.15846083711585 Exchange-correlation energy: -270.31182899894452 Total energy: -1102.76763477942609 outer SCF iter = 10 RMS gradient = 0.16E-04 energy = -1102.7676347794 ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 3.9 0.00000338 -1102.7676347515 2.79E-08 2 OT DIIS 0.80E-01 1.7 0.00000594 -1102.7676348593 -1.08E-07 3 OT DIIS 0.80E-01 1.7 0.00000408 -1102.7676348698 -1.04E-08 4 OT DIIS 0.80E-01 1.7 0.00000666 -1102.7676348901 -2.03E-08 5 OT DIIS 0.80E-01 1.7 0.00000352 -1102.7676348954 -5.31E-09 6 OT DIIS 0.80E-01 1.7 0.00000200 -1102.7676349116 -1.62E-08 7 OT DIIS 0.80E-01 1.7 0.00000277 -1102.7676349378 -2.62E-08 8 OT DIIS 0.80E-01 1.7 0.00000993 -1102.7676349443 -6.41E-09 9 OT DIIS 0.80E-01 1.7 0.00000266 -1102.7676349481 -3.89E-09 10 OT DIIS 0.80E-01 1.7 0.00000130 -1102.7676349569 -8.73E-09 Leaving inner SCF loop after reaching 10 steps. Electronic density on regular grids: -512.0000000044 -0.0000000044 Core density on regular grids: 511.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000000045 Total charge density g-space grids: -0.0000000045 Overlap energy of the core charge distribution: 0.00000091569564 Self energy of the core charge distribution: -2838.67351367283345 Core Hamiltonian energy: 824.05924402112873 Hartree energy: 1182.15847091623527 Exchange-correlation energy: -270.31183713710385 Total energy: -1102.76763495687760 outer SCF iter = 11 RMS gradient = 0.13E-05 energy = -1102.7676349569 outer SCF loop FAILED to converge after 11 iterations or 110 steps ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ SCF run NOT converged. To continue the calculation regardless, * * | please set the keyword IGNORE_CONVERGENCE_FAILURE. * * O/| * * /| | * * / \ qs_scf.F:686 * ******************************************************************************* ===== Routine Calling Stack ===== 5 scf_env_do_scf 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Summary: Running w64PBE.inp failed. Status: FAILED ---> Removed intermediate container cafc7e11e4d6 ---> 75f658a2e673 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in d06b16887b45 ---> Removed intermediate container d06b16887b45 ---> 7772681fde22 Step 46/46 : ENTRYPOINT [] ---> Running in 9791d1919851 ---> Removed intermediate container 9791d1919851 ---> a16202696280 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built a16202696280 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-06-23 07:51:44+00:00