StartDate: 2025-03-16 06:04:01+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: bf77c5cb8e339eaa29e5a2337fd24a52d9f49fc4 CommitTime: 2025-03-15 18:10:58 +0100 CommitAuthor: Ole Schütt CommitSubject: Docker: Fix builds of GCC and minimal tests #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=bf77c5cb8e339eaa29e5a2337fd24a52d9f49fc4 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 403.8MB Step 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 5a7813e071bf: Pulling fs layer 5a7813e071bf: Download complete 5a7813e071bf: Pull complete Digest: sha256:72297848456d5d37d1262630108ab308d3e9ec7ed1c3286a32fe09856619a782 Status: Downloaded newer image for ubuntu:24.04 ---> a04dc4851cbc Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> ce6e00f411cf Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> fe54898e9128 Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 243bf39481f1 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 2460965b5e8f Step 6/41 : 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 ./scripts/ ---> Using cache ---> 29f5015c89bb Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> bd98f00bdec4 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Running in 7f66b1411b99 WARNING: (./install_cp2k_toolchain.sh, line 360) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Not using MPI, so ScaLAPACK is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PLUMED is disabled. Not using MPI, so libsmeagol is disabled. Not using MPI, so SIRIUS is disabled Not using MPI, so SpFFT is disabled Not using MPI, so SpLA is disabled Not using MPI, so COSMA is disabled Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 7f66b1411b99 ---> d3fb6a2c7b3c Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 39c3e54041eb Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 997fddd7445f ==================== 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 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-0.3.28.tar.gz -O OpenBLAS-0.3.28.tar.gz OpenBLAS-0.3.28.tar.gz: OK Checksum of OpenBLAS-0.3.28.tar.gz Ok /usr/bin/ld: warning: /tmp/cctutzrb.o: missing .note.GNU-stack section implies executable stack /usr/bin/ld: NOTE: This behaviour is deprecated and will be removed in a future version of the linker OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.2-linux-x86_64.sh -O cmake-3.31.2-linux-x86_64.sh cmake-3.31.2-linux-x86_64.sh: OK Checksum of cmake-3.31.2-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.2 Step cmake took 5.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.12.1.tar.gz -O ninja-v1.12.1.tar.gz ninja-v1.12.1.tar.gz: OK Checksum of ninja-v1.12.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.12.1 Step ninja took 35.00 seconds. Removing intermediate container 997fddd7445f ---> b45cef927cbd Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> ced8b5b8447b Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 664c8d66ee53 Removing intermediate container 664c8d66ee53 ---> b7519395c61f Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> a3a343ad708a Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in f8b19f05eab0 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.28.tar.gz -O OpenBLAS-0.3.28.tar.gz OpenBLAS-0.3.28.tar.gz: OK Checksum of OpenBLAS-0.3.28.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.28 Installing OpenBLAS library for target ZEN Step openblas took 129.00 seconds. Removing intermediate container f8b19f05eab0 ---> 1593e69ee6ef Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 6028ffa93351 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in e94adec3eeca ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 97.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 789.00 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 643.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container e94adec3eeca ---> c4800139bae6 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 00bd139f9d45 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 59c320318bd2 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz ERROR: (./scripts/stage4/install_libxsmm.sh) failed to download https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz wget --quiet https://github.com/libxsmm/libxsmm/archive/e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 11.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. Removing intermediate container 59c320318bd2 ---> b67adab6259d Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 3487d5b1382f Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 3d5c0dbc09fa WARNING: (./scripts/stage5/install_elpa.sh, line 31) MPI is disabled, skipping ELPA installation Removing intermediate container 3d5c0dbc09fa ---> 0b7dac81c132 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> ff09fff357ef Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in e56e1f6a7fb2 ==================== 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 46.00 seconds. WARNING: (./scripts/stage6/install_plumed.sh, line 29) MPI is disabled, skipping PLUMED installation ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-1.12.1 Step libtorch took 14.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.0.1.tar.gz -O deepmd-kit-3.0.1.tar.gz deepmd-kit-3.0.1.tar.gz: OK Checksum of deepmd-kit-3.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.0.1 patching file CMakeLists.txt Hunk #1 succeeded at 442 (offset -4 lines). Step deepmd took 100.00 seconds. Removing intermediate container e56e1f6a7fb2 ---> ae5f2efb20c7 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> fbba9965662f Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 666499eb4dc4 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 87.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 9.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 3.00 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 15.00 seconds. WARNING: (./scripts/stage7/install_libsmeagol.sh, line 27) MPI is disabled, skipping libsmeagol installation Removing intermediate container 666499eb4dc4 ---> 2f248625ad82 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 204f54d768f6 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 650f85faf54b Step pugixml took 0.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. WARNING: (./scripts/stage8/install_sirius.sh, line 19) MPI is disabled, skipping sirius installation ==================== Installing DFTD4 ==================== wget --quiet https://www.cp2k.org/static/downloads/dftd4-3.7.0.tar.gz -O dftd4-3.7.0.tar.gz dftd4-3.7.0.tar.gz: OK Checksum of dftd4-3.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dftd4-3.7.0 Step dftd4 took 10.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 24.00 seconds. Removing intermediate container 650f85faf54b ---> c9d941bdcc0d Step 27/41 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 0ad065667c35 Step 28/41 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 549c4ca36a59 ==================== Installing DBCSR ==================== wget --quiet https://github.com/cp2k/dbcsr/releases/download/v2.8.0/dbcsr-2.8.0.tar.gz -O dbcsr-2.8.0.tar.gz dbcsr-2.8.0.tar.gz: OK Checksum of dbcsr-2.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.8.0 Step DBCSR took 35.00 seconds. Removing intermediate container 549c4ca36a59 ---> fffd40fa894a Step 29/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 98e48af04084 Step 30/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in ee5d5e3ed8be ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container ee5d5e3ed8be ---> 1f52bebae3ee Step 31/41 : WORKDIR /opt/cp2k ---> Running in 2acc5461064e Removing intermediate container 2acc5461064e ---> 229364340702 Step 32/41 : COPY ./src ./src ---> 42bd08410020 Step 33/41 : COPY ./data ./data ---> aa371572910c Step 34/41 : COPY ./tests ./tests ---> 498f071d64c1 Step 35/41 : COPY ./tools/build_utils ./tools/build_utils ---> 7d3229e4b339 Step 36/41 : COPY ./cmake ./cmake ---> c9de6132b1cd Step 37/41 : COPY ./CMakeLists.txt . ---> 679a7d216405 Step 38/41 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_i-pi.sh ./ ---> 373c23fef55d Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 4fca070fa49d ==================== 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 fatal: not a git repository (or any of the parent directories): .git -- Checking for module 'openblas' -- Found openblas, version 0.3.28 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.28/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LibXSMM for Small Matrix Multiplication -- 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 -- 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") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.5") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- 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-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so;-lm;-ldl -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND 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 -- Found Torch: /opt/cp2k-toolchain/install/libtorch-1.12.1/lib/libtorch.so -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include -- 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. Info: /include -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS AND LAPACK - vendor: OpenBLAS - include directories: - libraries: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so - 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 - LIBTORCH - libraries: - HDF5 - version: 1.14.5 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: :libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;:libxsmmf.a;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 - include directories: /opt/cp2k-toolchain/install/dftd4-3.7.0/include;/opt/cp2k-toolchain/install/dftd4-3.7.0/include/dftd4/GNU-13.3.0 - libraries: dftd4::dftd4-lib;mctc-lib::mctc-lib;multicharge::multicharge;$<$:OpenMP::OpenMP_Fortran> - DeePMD - libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - libvori - include directories: - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - grpp - trexio - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.5/lib/libhdf5.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - SIRIUS - libSMEAGOL - COSMA - SPLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED - greenx To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (4.1s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package python3-pip-whl. (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 ... 15097 files and directories currently installed.) Preparing to unpack .../python3-pip-whl_24.0+dfsg-1ubuntu1.1_all.deb ... Unpacking python3-pip-whl (24.0+dfsg-1ubuntu1.1) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../python3-setuptools-whl_68.1.2-2ubuntu1.1_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1.1) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../python3.12-venv_3.12.3-1ubuntu0.5_amd64.deb ... Unpacking python3.12-venv (3.12.3-1ubuntu0.5) ... Selecting previously unselected package python3-venv. Preparing to unpack .../python3-venv_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu2) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.1) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1.1) ... Setting up python3.12-venv (3.12.3-1ubuntu0.5) ... Setting up python3-venv (3.12.3-0ubuntu2) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-03-16 06:49:07.289 ***** ** *** *** ** PROGRAM STARTED ON 4fca070fa49d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15173 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp deepmd xsmm spglib libdftd4 lib CP2K| vori libbqb libtorch hdf5 trexio CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-03-16 06:42:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/share/cp2k/data CP2K| Input file name ../in.cp2k GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../basis/GTH_BASIS_SETS GLOBAL| Potential file name ../../basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131910236 131910236 131910236 131910236 MEMORY| MemFree 69527708 69527708 69527708 69527708 MEMORY| Buffers 487980 487980 487980 487980 MEMORY| Cached 56405196 56405196 56405196 56405196 MEMORY| Slab 3056052 3056052 3056052 3056052 MEMORY| SReclaimable 2676000 2676000 2676000 2676000 MEMORY| MemLikelyFree 129096884 129096884 129096884 129096884 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2025) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.0 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.0 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.0 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.0 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.0 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.0 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.0 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.0 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.0 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.0 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.0 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552084393 Hartree energy: 17.86025730667653 Exchange-correlation energy: -4.17197928931146 Total energy: -17.13874692073696 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360789 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00396012 -17.1377616213 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00150340 -17.1379085161 -1.47E-04 3 OT DIIS 0.15E+00 0.0 0.00038613 -17.1379329032 -2.44E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991639 0.0000008361 Core density on regular grids: 8.0000000381 0.0000000381 Total charge density on r-space grids: 0.0000008742 Total charge density g-space grids: 0.0000008742 Overlap energy of the core charge distribution: 0.00000010101120 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00919301162576 Hartree energy: 17.85834051072407 Exchange-correlation energy: -4.17257598066300 Total energy: -17.13793290321680 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773757 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00126969 -17.1363349853 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00061004 -17.1363465162 -1.15E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992087 0.0000007913 Core density on regular grids: 8.0000000017 0.0000000017 Total charge density on r-space grids: 0.0000007930 Total charge density g-space grids: 0.0000007930 Overlap energy of the core charge distribution: 0.00000012254491 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00549662107144 Hartree energy: 17.86204484265403 Exchange-correlation energy: -4.17099755651434 Total energy: -17.13634651615881 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386980 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00264323 -17.1348051113 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00120043 -17.1348580616 -5.30E-05 3 OT DIIS 0.15E+00 0.0 0.00055517 -17.1348666610 -8.60E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992422 0.0000007578 Core density on regular grids: 7.9999999987 -0.0000000013 Total charge density on r-space grids: 0.0000007565 Total charge density g-space grids: 0.0000007565 Overlap energy of the core charge distribution: 0.00000010950432 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.99330584475683 Hartree energy: 17.87073323479616 Exchange-correlation energy: -4.16601530415408 Total energy: -17.13486666101162 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847219 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00133441 -17.1333606868 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00050813 -17.1333775033 -1.68E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992630 0.0000007370 Core density on regular grids: 8.0000000108 0.0000000108 Total charge density on r-space grids: 0.0000007478 Total charge density g-space grids: 0.0000007478 Overlap energy of the core charge distribution: 0.00000008939780 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.96581237786335 Hartree energy: 17.89185897138747 Exchange-correlation energy: -4.15815839601992 Total energy: -17.13337750328615 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481201 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00089478 -17.1316315674 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992793 0.0000007207 Core density on regular grids: 8.0000000048 0.0000000048 Total charge density on r-space grids: 0.0000007254 Total charge density g-space grids: 0.0000007254 Overlap energy of the core charge distribution: 0.00000006471645 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93950478167735 Hartree energy: 17.91170154127644 Exchange-correlation energy: -4.14994740913094 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310123 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00205316 -17.1303504756 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106585 -17.1303779972 -2.75E-05 3 OT DIIS 0.15E+00 0.0 0.00040818 -17.1303837513 -5.75E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992972 0.0000007028 Core density on regular grids: 8.0000000134 0.0000000134 Total charge density on r-space grids: 0.0000007162 Total charge density g-space grids: 0.0000007162 Overlap energy of the core charge distribution: 0.00000005821794 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.92232409924623 Hartree energy: 17.92537274083162 Exchange-correlation energy: -4.14519010369514 Total energy: -17.13038375131421 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539325 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00107189 -17.1297592843 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00042819 -17.1297698981 -1.06E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993085 0.0000006915 Core density on regular grids: 8.0000000241 0.0000000241 Total charge density on r-space grids: 0.0000007155 Total charge density g-space grids: 0.0000007155 Overlap energy of the core charge distribution: 0.00000005322772 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91775469301720 Hartree energy: 17.92864375805680 Exchange-correlation energy: -4.14327785649717 Total energy: -17.12976989811028 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381100 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00245394 -17.1307830896 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00107332 -17.1308322894 -4.92E-05 3 OT DIIS 0.15E+00 0.0 0.00056931 -17.1308398634 -7.57E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993157 0.0000006843 Core density on regular grids: 8.0000000387 0.0000000387 Total charge density on r-space grids: 0.0000007230 Total charge density g-space grids: 0.0000007230 Overlap energy of the core charge distribution: 0.00000004357142 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91038953436419 Hartree energy: 17.93376364674499 Exchange-correlation energy: -4.14210254211805 Total energy: -17.13083986335229 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814398 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00090080 -17.1322332995 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999993296 0.0000006704 Core density on regular grids: 8.0000000382 0.0000000382 Total charge density on r-space grids: 0.0000007086 Total charge density g-space grids: 0.0000007086 Overlap energy of the core charge distribution: 0.00000003392715 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91487485241287 Hartree energy: 17.92901877654952 Exchange-correlation energy: -4.14323641647761 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438078 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00210297 -17.1339255210 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106186 -17.1339553195 -2.98E-05 3 OT DIIS 0.15E+00 0.0 0.00042122 -17.1339611938 -5.87E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993480 0.0000006520 Core density on regular grids: 8.0000000119 0.0000000119 Total charge density on r-space grids: 0.0000006639 Total charge density g-space grids: 0.0000006639 Overlap energy of the core charge distribution: 0.00000003556321 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93029878219792 Hartree energy: 17.91701561716694 Exchange-correlation energy: -4.14838508280949 Total energy: -17.13396119379626 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761947 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 0.1.dev1+g593a3f5 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: 4fca070fa49d # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2025-03-16 06:48:57 @system: Initializing system object @simulation: Initializing simulation object @ RANDOM SEED: The seed used in this calculation was 20222 @initializer: Initializer (stage 1) parsing positions object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing masses object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing labels object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing cell object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing momenta object. @initializer: Resampling velocities at temperature 750.0 kelvin --- begin input file content --- [step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] x_centroid{atomic_unit} positions velocities forces 10 20222
localhost
21340 0.01 5000 init.xyz 750 750 5 50 100 0.5 True --- end input file content --- @system.bind: Binding the forces @initializer: Initializer (stage 2) parsing positions object. @initializer: Initializer (stage 2) parsing masses object. @initializer: Initializer (stage 2) parsing labels object. @initializer: Initializer (stage 2) parsing cell object. @initializer: Initializer (stage 2) parsing momenta object. @interfacesocket.open: Created inet socket with address localhost and port number 21340 @ForceField (driver): Starting the polling thread main loop. @interfacesocket.pool_update: Client asked for connection from ('127.0.0.1', 56614). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 25/03/16-06:49:07 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 56614)) @interfacesocket.dispatch_free_client: 25/03/16-06:49:08 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 2.15084e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:08 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 2.31290e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:08 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2068.8506252957864 @simulation.run: Average timings at MD step 2. t/step: 2.59127e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2067.4502265582737 @simulation.run: Average timings at MD step 3. t/step: 1.40152e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2065.117009659388 @simulation.run: Average timings at MD step 4. t/step: 1.07635e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2059.645869241273 @simulation.run: Average timings at MD step 5. t/step: 1.46954e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2052.9473842629363 @simulation.run: Average timings at MD step 6. t/step: 1.43185e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2050.733957020509 @simulation.run: Average timings at MD step 7. t/step: 1.47446e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2050.6486120753775 @simulation.run: Average timings at MD step 8. t/step: 1.07312e-01 @interfacesocket.dispatch_free_client: 25/03/16-06:49:10 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56614)) ThermoCL inherent dissipation time scale: 2049.5569903494365 @simulation.run: Average timings at MD step 9. t/step: 1.49949e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 134140535170880)> @ SIMULATION: Exiting cleanly. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 100.0% 0.0% 0.0% flops 13 x 5 x 4 29640 100.0% 0.0% 0.0% flops 5 x 13 x 4 29640 100.0% 0.0% 0.0% flops 5 x 5 x 4 34200 100.0% 0.0% 0.0% flops 13 x 13 x 4 77064 100.0% 0.0% 0.0% flops 4 x 4 x 23 111136 100.0% 0.0% 0.0% flops 5 x 4 x 5 126400 100.0% 0.0% 0.0% flops 23 x 4 x 4 136896 100.0% 0.0% 0.0% flops 13 x 4 x 5 164320 100.0% 0.0% 0.0% flops 5 x 4 x 13 164320 100.0% 0.0% 0.0% flops 13 x 4 x 13 213616 100.0% 0.0% 0.0% flops 23 x 4 x 23 389344 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.502176E+06 100.0% 0.0% 0.0% flops max/rank 1.502176E+06 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2393 100.0% 0.0% 0.0% number of processed stacks 1489 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 1.580952E+06 ------------------------------------------------------------------------------- # multiplications 855 max memory usage/rank 1.239765E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 18835 18.91% 0 collocate ortho CPU 16446 16.51% 1 integrate ortho CPU 14338 14.40% 0 integrate ortho CPU 12492 12.54% 2 collocate ortho CPU 11122 11.17% 2 integrate ortho CPU 8470 8.51% 3 integrate ortho CPU 6264 6.29% 4 integrate ortho CPU 4742 4.76% 3 collocate ortho CPU 3036 3.05% 5 integrate ortho CPU 2652 2.66% 6 integrate ortho CPU 726 0.73% 4 collocate ortho CPU 322 0.32% 7 integrate ortho CPU 77 0.08% 0 collocate general CPU 33 0.03% 3 integrate general CPU 33 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 225 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 2.717 2.717 run_driver 1 2.0 0.002 0.002 2.688 2.688 readbuffer_s 57 3.0 1.545 1.545 1.545 1.545 qs_forces 11 3.0 0.001 0.001 1.140 1.140 qs_energies 11 4.0 0.000 0.000 0.928 0.928 scf_env_do_scf 11 5.0 0.000 0.000 0.790 0.790 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.663 0.663 rebuild_ks_matrix 46 7.3 0.000 0.000 0.406 0.406 qs_ks_build_kohn_sham_matrix 46 8.3 0.002 0.002 0.406 0.406 sum_up_and_integrate 46 9.3 0.000 0.000 0.282 0.282 integrate_v_rspace 46 10.3 0.001 0.001 0.281 0.281 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.255 0.255 calculate_rho_elec 46 8.2 0.008 0.008 0.255 0.255 grid_integrate_task_list 46 11.3 0.239 0.239 0.239 0.239 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.232 0.232 dbcsr_multiply_generic 855 11.6 0.015 0.015 0.222 0.222 qs_scf_new_mos 35 7.0 0.000 0.000 0.201 0.201 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.201 0.201 ot_scf_mini 35 9.0 0.000 0.000 0.191 0.191 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.175 0.175 grid_collocate_task_list 46 9.2 0.173 0.173 0.173 0.173 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.143 0.143 ot_mini 35 10.0 0.000 0.000 0.131 0.131 fft_wrap_pw1pw2_100 195 11.4 0.006 0.006 0.128 0.128 init_scf_loop 11 6.0 0.000 0.000 0.125 0.125 write_mo_set_to_restart 35 7.0 0.110 0.110 0.112 0.112 qs_ot_get_derivative 35 11.0 0.000 0.000 0.106 0.106 make_m2s 1710 12.6 0.008 0.008 0.092 0.092 fft3d_s 472 12.9 0.086 0.086 0.089 0.089 init_scf_run 11 5.0 0.000 0.000 0.083 0.083 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.083 0.083 density_rs2pw 46 9.2 0.001 0.001 0.074 0.074 wfi_extrapolate 11 7.0 0.000 0.000 0.072 0.072 multiply_cannon 855 12.6 0.037 0.037 0.062 0.062 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-16 06:49:10.148 ***** ** *** *** ** PROGRAM RAN ON 4fca070fa49d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15173 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly. I-PI reports success. Restartable as is: NO.'. Cleaning up. @interfacesocket.close: Shutting down the driver interface. @simulation.softexit: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 i-Pi commit 593a3f5 works fine. ========== Running i-Pi Protocol Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-03-16 06:49:10.860 ***** ** *** *** ** PROGRAM STARTED ON 4fca070fa49d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15181 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp deepmd xsmm spglib libdftd4 lib CP2K| vori libbqb libtorch hdf5 trexio CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-03-16 06:42:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_server.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131910236 131910236 131910236 131910236 MEMORY| MemFree 69731304 69731304 69731304 69731304 MEMORY| Buffers 489208 489208 489208 489208 MEMORY| Cached 56412468 56412468 56412468 56412468 MEMORY| Slab 3059624 3059624 3059624 3059624 MEMORY| SReclaimable 2678516 2678516 2678516 2678516 MEMORY| MemLikelyFree 129311496 129311496 129311496 129311496 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: /tmp/qiskit_myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-03-16 06:49:20.841 ***** ** *** *** ** PROGRAM STARTED ON 4fca070fa49d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15184 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp deepmd xsmm spglib libdftd4 lib CP2K| vori libbqb libtorch hdf5 trexio CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-03-16 06:42:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_client.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131910236 131910236 131910236 131910236 MEMORY| MemFree 69670264 69670264 69670264 69670264 MEMORY| Buffers 489512 489512 489512 489512 MEMORY| Cached 56457852 56457852 56457852 56457852 MEMORY| Slab 3063836 3063836 3063836 3063836 MEMORY| SReclaimable 2682548 2682548 2682548 2682548 MEMORY| MemLikelyFree 129300176 129300176 129300176 129300176 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### GFN1-xTB Version 1.1 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: myHost 8421 T @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.12402727 -5.7235356333 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00514252 -5.7623230165 -3.88E-02 3 OT DIIS 0.15E+00 0.0 0.00057558 -5.7623897230 -6.67E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87357641710064 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859167989562 DFTB3 3rd order energy: 0.00005731597752 Dispersion energy: -0.00046253837991 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76238972303712 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762390860457906 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.762390860457906 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7623908605 OPT| Used time [s] 0.049 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 195 -------------------------- OPTIMIZATION STEP: 1 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.01268057 -5.7678964517 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00447154 -5.7684038362 -5.07E-04 3 OT DIIS 0.15E+00 0.0 0.00075261 -5.7684813051 -7.75E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86046545432584 Repulsive potential energy: 0.04258983630314 Electronic energy: 0.04980507472779 DFTB3 3rd order energy: 0.00005374768228 Dispersion energy: -0.00046450947937 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76848130509200 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768483562115052 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768483562115052 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7684835621 OPT| Effective energy change [hartree] -0.0060927017 OPT| Predicted energy change [hartree] -0.0052738975 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0548094957 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.056 OPT| OPT| Maximum step size 0.0548094957 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0304289220 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0166609545 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0076962156 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 195 -------------------------- OPTIMIZATION STEP: 2 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00700473 -5.7686649068 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00226705 -5.7688132681 -1.48E-04 3 OT DIIS 0.15E+00 0.0 0.00054740 -5.7688326596 -1.94E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85698338235489 Repulsive potential energy: 0.03852509161704 Electronic energy: 0.05003801437502 DFTB3 3rd order energy: 0.00005238442675 Dispersion energy: -0.00046476771188 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883265964795 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768833860202734 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768833860202734 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688338602 OPT| Effective energy change [hartree] -0.0003502981 OPT| Predicted energy change [hartree] -0.0003344597 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0324303905 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.036 OPT| OPT| Maximum step size 0.0324303905 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139415873 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012084027 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0006981290 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 195 -------------------------- OPTIMIZATION STEP: 3 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00333233 -5.7687934401 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00132998 -5.7688307020 -3.73E-05 3 OT DIIS 0.15E+00 0.0 0.00000713 -5.7688377775 -7.08E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85665885953852 Repulsive potential energy: 0.03816592721209 Electronic energy: 0.05006764894882 DFTB3 3rd order energy: 0.00005235228792 Dispersion energy: -0.00046484644846 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883777753816 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837777732857 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837777732857 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688377777 OPT| Effective energy change [hartree] -0.0000039175 OPT| Predicted energy change [hartree] -0.0000032913 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0030904634 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.056 OPT| OPT| Maximum step size 0.0030904634 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0014770805 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0002282574 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001203169 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 195 -------------------------- OPTIMIZATION STEP: 4 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00366934 -5.7687854619 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142025 -5.7688298775 -4.44E-05 3 OT DIIS 0.15E+00 0.0 0.00009031 -5.7688379097 -8.03E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85659455597520 Repulsive potential energy: 0.03809380753796 Electronic energy: 0.05007534920759 DFTB3 3rd order energy: 0.00005235572805 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883790966168 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837942269719 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837942269719 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688379423 OPT| Effective energy change [hartree] -0.0000001645 OPT| Predicted energy change [hartree] -0.0000001692 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009042667 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.027 OPT| OPT| Maximum step size 0.0009042667 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004528261 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000026307 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010951 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 195 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00211840 -5.7688206243 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00080950 -5.7688353205 -1.47E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85659313722601 Repulsive potential energy: 0.03809380753796 Electronic energy: 0.05007650894610 DFTB3 3rd order energy: 0.00005236637867 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883532052336 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837923051022 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837923051022 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 195 @ i–PI: Shutting down server. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 2 x 4 1856 100.0% 0.0% 0.0% flops 2 x 2 x 4 2784 100.0% 0.0% 0.0% flops 4 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 4 12736 100.0% 0.0% 0.0% flops 4 x 4 x 8 18944 100.0% 0.0% 0.0% flops 8 x 4 x 4 23296 100.0% 0.0% 0.0% flops 8 x 4 x 8 23552 100.0% 0.0% 0.0% flops 4 x 4 x 4 27392 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 132.320000E+03 100.0% 0.0% 0.0% flops max/rank 132.320000E+03 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1250 100.0% 0.0% 0.0% number of processed stacks 767 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 138.496000E+03 ------------------------------------------------------------------------------- # multiplications 431 max memory usage/rank 1.231421E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 211 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.003 10.298 10.298 ipi_init 1 2.0 0.000 0.000 10.048 10.048 start_server 1 3.0 10.047 10.047 10.047 10.047 cp_geo_opt 1 2.0 0.000 0.000 0.247 0.247 geoopt_bfgs 1 3.0 0.001 0.001 0.246 0.246 cp_eval_at 6 4.0 0.001 0.001 0.211 0.211 readbuffer_s 19 4.9 0.210 0.210 0.210 0.210 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-16 06:49:21.304 ***** ** *** *** ** PROGRAM RAN ON 4fca070fa49d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15181 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme. ChemRxiv, (2019). A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules. https://doi.org/10.26434/chemrxiv.8326202.v1 S. Grimme, C. Bannwarth, P. Shushkov. J. Chem. Theory Comput. 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. https://doi.org/10.1039/C7CP04913G V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. 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An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 0.329 0.329 run_driver 1 2.0 0.001 0.001 0.272 0.272 qs_forces 6 3.0 0.000 0.000 0.208 0.208 qs_energies 6 4.0 0.000 0.000 0.195 0.195 scf_env_do_scf 6 5.0 0.000 0.000 0.171 0.171 scf_env_do_scf_inner_loop 17 6.0 0.000 0.000 0.142 0.142 dbcsr_multiply_generic 431 11.6 0.008 0.008 0.113 0.113 qs_scf_new_mos 17 7.0 0.000 0.000 0.101 0.101 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.101 0.101 ot_scf_mini 17 9.0 0.000 0.000 0.096 0.096 ot_mini 17 10.0 0.000 0.000 0.067 0.067 readbuffer_s 26 3.0 0.062 0.062 0.062 0.062 qs_ot_get_derivative 17 11.0 0.000 0.000 0.055 0.055 qs_init_subsys 1 2.0 0.001 0.001 0.051 0.051 make_m2s 862 12.6 0.004 0.004 0.047 0.047 qs_dispersion_pairpot_init 1 3.0 0.040 0.040 0.040 0.040 write_mo_set_to_restart 17 7.0 0.035 0.035 0.036 0.036 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.034 0.034 multiply_cannon 431 12.6 0.018 0.018 0.030 0.030 init_scf_loop 6 6.0 0.000 0.000 0.028 0.028 make_images 862 13.6 0.009 0.009 0.026 0.026 prepare_preconditioner 6 7.0 0.000 0.000 0.020 0.020 qs_ot_get_p 23 9.5 0.000 0.000 0.019 0.019 build_gfn1_xtb_matrices 12 5.0 0.014 0.014 0.017 0.017 dbcsr_finalize 1095 12.1 0.004 0.004 0.014 0.014 dbcsr_create_new 5208 13.6 0.010 0.010 0.013 0.013 apply_preconditioner_dbcsr 23 12.0 0.000 0.000 0.013 0.013 apply_all 23 13.0 0.000 0.000 0.013 0.013 dbcsr_make_images_dense 680 14.0 0.002 0.002 0.012 0.012 make_preconditioner 6 8.0 0.000 0.000 0.012 0.012 subspace_eigenvalues_ks_dbcsr 12 8.5 0.000 0.000 0.012 0.012 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.012 0.012 ot_diis_step 17 11.0 0.000 0.000 0.011 0.011 init_scf_run 6 5.0 0.000 0.000 0.010 0.010 cp_dbcsr_sm_fm_multiply 27 9.3 0.000 0.000 0.010 0.010 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.010 0.010 qs_ot_get_orbitals 17 10.0 0.000 0.000 0.010 0.010 qs_ot_p2m_taylor 23 10.5 0.000 0.000 0.009 0.009 qs_energies_init_hamiltonians 6 5.0 0.000 0.000 0.009 0.009 copy_dbcsr_to_fm 95 9.7 0.001 0.001 0.009 0.009 wfi_extrapolate 6 7.0 0.000 0.000 0.008 0.008 rebuild_ks_matrix 23 7.2 0.000 0.000 0.008 0.008 build_gfn1_xtb_ks_matrix 23 8.2 0.000 0.000 0.008 0.008 make_dense_data 991 15.8 0.003 0.003 0.008 0.008 dbcsr_complete_redistribute 182 10.8 0.003 0.003 0.008 0.008 dbcsr_merge_all 846 13.9 0.006 0.006 0.008 0.008 dbcsr_iterator_start 5046 14.5 0.006 0.006 0.008 0.008 calculate_dm_sparse 23 8.7 0.000 0.000 0.007 0.007 make_full_all 6 9.0 0.000 0.000 0.007 0.007 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-03-16 06:49:21.308 ***** ** *** *** ** PROGRAM RAN ON 4fca070fa49d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15184 **** ** ******* ** PROGRAM STOPPED IN /opt/run_client Client CP2K exit code: 0 Server CP2K exit code: 0 i-Pi communication works fine. Summary: i-Pi commit 593a3f5 works fine. Status: OK Removing intermediate container 4fca070fa49d ---> 9a17834a18c8 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 33e9050ef570 Removing intermediate container 33e9050ef570 ---> 95295c9a419a Step 41/41 : ENTRYPOINT [] ---> Running in 1a96ae1ab0db Removing intermediate container 1a96ae1ab0db ---> bde7c24b5b48 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built bde7c24b5b48 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-i-pi:master Pushing new image... done. #################### Running Image cp2k-i-pi #################### EndDate: 2025-03-16 06:51:21+00:00