StartDate: 2026-08-12 12:57:51+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 6c46d74d4651393552c5a331281fafd64627d449 CommitTime: 2026-08-12 09:06:16 +0000 CommitAuthor: SY Wang CommitSubject: CMake: Clean up FindMKL.cmake (#5722) #################### Building Image cp2k-spack-psmp-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_spack_performance-openmp Build-Path: / Build-Args: GIT_COMMIT_SHA=6c46d74d4651393552c5a331281fafd64627d449 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 424.9MB Step 1/40 : ARG BASE_IMAGE="ubuntu:26.04" Step 2/40 : FROM "${BASE_IMAGE}" AS build_deps 26.04: Pulling from library/ubuntu 617772c7d19b: Pulling fs layer a7fb98a8eddd: Pulling fs layer a7fb98a8eddd: Download complete 617772c7d19b: Verifying Checksum 617772c7d19b: Download complete 617772c7d19b: Pull complete a7fb98a8eddd: Pull complete Digest: sha256:678c6550cc43645e08669028bc177f50be4e7c5b8cca677067b1914d4afc7a03 Status: Downloaded newer image for ubuntu:26.04 ---> 86a1a31fdd84 Step 3/40 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends bzip2 ca-certificates cmake g++ gcc gfortran git gnupg libssh-dev libssl-dev libtool libtool-bin lsb-release make patch pkgconf python3 python3-dev python3-pip python3-venv unzip wget xxd xz-utils zlib1g zlib1g-dev zstd && rm -rf /var/lib/apt/lists/* ---> Running in ea976f975e7f debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8, line 157.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Preconfiguring packages ... (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 ... 7724 files and directories currently installed.) Preparing to unpack .../libc-gconv-modules-extra_2.43-2ubuntu2.3_amd64.deb ... Unpacking libc-gconv-modules-extra:amd64 (2.43-2ubuntu2.3) over (2.43-2ubuntu2) ... Setting up libc-gconv-modules-extra:amd64 (2.43-2ubuntu2.3) ... (Reading database ... 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Preparing to unpack .../libc6_2.43-2ubuntu2.3_amd64.deb ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Unpacking libc6:amd64 (2.43-2ubuntu2.3) over (2.43-2ubuntu2) ... Setting up libc6:amd64 (2.43-2ubuntu2.3) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive (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 ... 7724 files and directories currently installed.) Preparing to unpack .../libc-bin_2.43-2ubuntu2.3_amd64.deb ... Unpacking libc-bin (2.43-2ubuntu2.3) over (2.43-2ubuntu2) ... Setting up libc-bin (2.43-2ubuntu2.3) ... Selecting previously unselected package libexpat1:amd64. (Reading database ... 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(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 ... 7732 files and directories currently installed.) Preparing to unpack .../libpython3.14-minimal_3.14.4-1ubuntu0.1_amd64.deb ... Unpacking libpython3.14-minimal:amd64 (3.14.4-1ubuntu0.1) ... Selecting previously unselected package python3.14-minimal. Preparing to unpack .../python3.14-minimal_3.14.4-1ubuntu0.1_amd64.deb ... Unpacking python3.14-minimal (3.14.4-1ubuntu0.1) ... Setting up libpython3.14-minimal:amd64 (3.14.4-1ubuntu0.1) ... Setting up libexpat1:amd64 (2.7.4-1) ... Setting up python3.14-minimal (3.14.4-1ubuntu0.1) ... Selecting previously unselected package python3-minimal. (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 ... 8078 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3-minimal (3.14.3-0ubuntu2) ... Selecting previously unselected package media-types. 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Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.3-4) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../07-libsqlite3-0_3.46.1-9ubuntu0.2_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.46.1-9ubuntu0.2) ... Selecting previously unselected package libpython3.14-stdlib:amd64. Preparing to unpack .../08-libpython3.14-stdlib_3.14.4-1ubuntu0.1_amd64.deb ... Unpacking libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.1) ... 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Setting up xz-utils (5.8.3-1) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) does not exist Setting up libquadmath0:amd64 (16-20260322-1ubuntu1) ... Setting up libunistring5:amd64 (1.3-2build1) ... Setting up libssl-dev:amd64 (3.5.5-1ubuntu3.3) ... Setting up libmpc3:amd64 (1.3.1-3) ... Setting up libatomic1:amd64 (16-20260322-1ubuntu1) ... Setting up patch (2.8-2build1) ... Setting up pkgconf-bin (2.5.1-4) ... Setting up libk5crypto3:amd64 (1.22.1-2ubuntu4.1) ... Setting up libjs-sphinxdoc (8.2.3-12) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-9ubuntu3) ... Setting up libgfortran5:amd64 (16-20260322-1ubuntu1) ... Setting up libubsan1:amd64 (16-20260322-1ubuntu1) ... Setting up libffi8:amd64 (3.5.2-4) ... Setting up libhogweed6t64:amd64 (3.10.2-1) ... Setting up perl-modules-5.40 (5.40.1-7ubuntu0.1) ... Setting up libhwasan0:amd64 (16-20260322-1ubuntu1) ... Setting up libasan8:amd64 (16-20260322-1ubuntu1) ... Setting up libassuan9:amd64 (3.0.2-2build1) ... Setting up libtasn1-6:amd64 (4.21.0-2) ... Setting up git-man (1:2.53.0-1ubuntu1) ... Setting up netbase (6.5build1) ... Setting up cmake-data (4.2.3-2ubuntu2) ... Setting up librhash1:amd64 (1.4.6-1.1) ... Setting up libkrb5-3:amd64 (1.22.1-2ubuntu4.1) ... Setting up libssh2-1t64:amd64 (1.11.1-1ubuntu0.26.04.3) ... Setting up libtsan2:amd64 (16-20260322-1ubuntu1) ... Setting up libbinutils:amd64 (2.46-3ubuntu2) ... Setting up lsb-release (12.1-2build1) ... Setting up libisl23:amd64 (0.27-1build1) ... Setting up libc-dev-bin (2.43-2ubuntu2.3) ... Setting up gcc-15-base:amd64 (15.2.0-16ubuntu1) ... Setting up openssl (3.5.5-1ubuntu3.3) ... Setting up libarchive13t64:amd64 (3.8.5-1ubuntu2.2) ... Setting up readline-common (8.3-4) ... Setting up zstd (1.5.7+dfsg-3) ... Setting up libcc1-0:amd64 (16-20260322-1ubuntu1) ... Setting up libldap2:amd64 (2.6.10+dfsg-1ubuntu5) ... Setting up liblsan0:amd64 (16-20260322-1ubuntu1) ... Setting up libitm1:amd64 (16-20260322-1ubuntu1) ... Setting up libctf0:amd64 (2.46-3ubuntu2) ... Setting up pinentry-curses (1.3.2-3ubuntu1) ... Setting up libgcc-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libidn2-0:amd64 (2.3.8-4build1) ... Setting up cpp-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libgfortran-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up pkgconf:amd64 (2.5.1-4) ... Setting up libperl5.40:amd64 (5.40.1-7ubuntu0.1) ... Setting up ca-certificates (20260601~26.04.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Updating certificates in /etc/ssl/certs... 121 added, 0 removed; done. Setting up perl (5.40.1-7ubuntu0.1) ... Setting up libgprofng0:amd64 (2.46-3ubuntu2) ... Setting up libp11-kit0:amd64 (0.26.2-2) ... Setting up libgssapi-krb5-2:amd64 (1.22.1-2ubuntu4.1) ... Setting up libssh-4:amd64 (0.11.3-1ubuntu1) ... Setting up autoconf (2.72-3.1ubuntu2) ... Setting up libreadline8t64:amd64 (8.3-4) ... Setting up cpp-15 (15.2.0-16ubuntu1) ... Setting up gpgconf (2.4.8-4ubuntu3) ... Setting up libc6-dev:amd64 (2.43-2ubuntu2.3) ... Setting up gpg (2.4.8-4ubuntu3) ... Setting up binutils-x86-64-linux-gnu (2.46-3ubuntu2) ... Setting up cpp-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libgnutls30t64:amd64 (3.8.12-2ubuntu1.1) ... Setting up automake (1:1.18.1-3build1) ... update-alternatives: using /usr/bin/automake-1.18 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.18.1.gz (of link group automake) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.18.1.gz (of link group automake) does not exist Setting up gpg-agent (2.4.8-4ubuntu3) ... Setting up python3-pip-whl (25.1.1+dfsg-1ubuntu2) ... Setting up libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.1) ... Setting up gpgsm (2.4.8-4ubuntu3) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build2) ... Setting up binutils (2.46-3ubuntu2) ... Setting up liberror-perl (0.17030-1) ... Setting up gcc-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up dirmngr (2.4.8-4ubuntu3) ... Setting up gcc-15 (15.2.0-16ubuntu1) ... Setting up libstdc++-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libexpat1-dev:amd64 (2.7.4-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-3) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu3) ... Setting up cpp (4:15.2.0-5ubuntu1) ... Setting up gnupg (2.4.8-4ubuntu3) ... Setting up libpython3.14:amd64 (3.14.4-1ubuntu0.1) ... Setting up libpython3.14-dev:amd64 (3.14.4-1ubuntu0.1) ... Setting up python3.14 (3.14.4-1ubuntu0.1) ... Setting up libpython3-stdlib:amd64 (3.14.3-0ubuntu2) ... Setting up gfortran-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up g++-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libpython3-dev:amd64 (3.14.3-0ubuntu2) ... Setting up wget (1.25.0-2ubuntu4.3) ... Setting up gcc-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libcurl4t64:amd64 (8.18.0-1ubuntu2.3) ... Setting up python3.14-dev (3.14.4-1ubuntu0.1) ... Setting up libtool (2.5.4-9) ... Setting up libcurl3t64-gnutls:amd64 (8.18.0-1ubuntu2.3) ... Setting up python3 (3.14.3-0ubuntu2) ... running python rtupdate hooks for python3.14... running python post-rtupdate hooks for python3.14... Setting up gfortran-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up gcc (4:15.2.0-5ubuntu1) ... Setting up python3.14-venv (3.14.4-1ubuntu0.1) ... Setting up libssh-dev:amd64 (0.11.3-1ubuntu1) ... Setting up python3-packaging (26.0-1) ... Setting up python3-venv (3.14.3-0ubuntu2) ... Setting up python3-dev (3.14.3-0ubuntu2) ... Setting up git (1:2.53.0-1ubuntu1) ... Setting up g++-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up cmake (4.2.3-2ubuntu2) ... Setting up g++-15 (15.2.0-16ubuntu1) ... Setting up gfortran-15 (15.2.0-16ubuntu1) ... Setting up libtool-bin (2.5.4-9) ... Setting up python3-wheel (0.46.3-2) ... Setting up gfortran (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) does not exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) does not exist Setting up python3-pip (25.1.1+dfsg-1ubuntu2) ... Setting up g++ (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) does not exist Processing triggers for libc-bin (2.43-2ubuntu2.3) ... Processing triggers for ca-certificates (20260601~26.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container ea976f975e7f ---> bb17e9061a6e Step 4/40 : ARG IMAGE_TAG ---> Running in 3f5b4adc2ed2 ---> Removed intermediate container 3f5b4adc2ed2 ---> 0e39132f5b1e Step 5/40 : ENV IMAGE_TAG=${IMAGE_TAG:-spack_performance-openmp} ---> Running in 60cdbafe4bb1 ---> Removed intermediate container 60cdbafe4bb1 ---> 9e983372c8e3 Step 6/40 : ARG SPACK_CACHE ---> Running in f68d4ca4c052 ---> Removed intermediate container f68d4ca4c052 ---> c32402cd0f70 Step 7/40 : ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" ---> Running in 322c454b9d18 ---> Removed intermediate container 322c454b9d18 ---> 0e8ff4db77f3 Step 8/40 : WORKDIR /opt/cp2k ---> Running in 9bbd05571a9a ---> Removed intermediate container 9bbd05571a9a ---> 679c11505f50 Step 9/40 : COPY ./tools/spack ./tools/spack ---> 147000e16aa5 Step 10/40 : COPY ./tools/docker ./tools/docker ---> 3e68388485a4 Step 11/40 : COPY ./make_cp2k.sh . ---> dc02389d3ef3 Step 12/40 : RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -mpi mpich -ue ---> Running in 3be8218cb27e make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04 LTS (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = always BUILD_DEPS_ONLY = yes BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CP2K_BUILD_TYPE = Release CMAKE_PRESET = native-gnu-x86_64 CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = auto GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 32 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no USE_CACHE = folder USE_EXTERNALS = yes USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_FFTW3=ON -DCP2K_USE_DLAF=OFF total used free shared buff/cache available Mem: 125Gi 2.6Gi 118Gi 69Mi 6.0Gi 123Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 514995 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited INFO: Creating local Spack build directory /opt/cp2k/spack Installing Spack 1.2.2 Installing virtual environment for Python packages SPACK_CACHE = "gs://cp2k-spack-cache" spack-public [s ] https://mirror.spack.io Setting up spack cache LibGint requires CUDA support which is not enabled The CMAKE_FEATURE_FLAGS have been updated to disable LibGint Searching for GCC compilers gcc@15.2.0 The newest GCC compiler version found by spack is 15.2.0 Spack will automatically select the GCC version which is not necessarily the newest one found INFO: PEXSI has been disabled because CUDA or GCC 15 is used # Spack environment file for an MPI parallel CP2K binary with all available dependencies # Edit this file with care because it is automatically changed by the make_cp2k.sh script spack: concretizer: unify: true config: connect_timeout: 30 install_tree: padded_length: 128 root: /opt/cp2k/spack/spack/opt/spack modules: prefix_inspections: bin: - PATH lib: - LD_LIBRARY_PATH lib64: - LD_LIBRARY_PATH packages: all: buildable: true prefer: - "~cuda" - "+fortran" - "+mpi" - "+mpi_f08" - "~opencl" - "+openmp" - "+pic" - "~rocm" - "~tests" - "build_system=cmake" - "build_type=Release" cuda: buildable: false externals: - spec: cuda@12.9 prefix: /usr/local/cuda # Build tools mpi: require: - mpich mpich: require: - "~xpmem" # - "netmod=ofi" xpmem: require: - "xpmem@master ~kernel-module" # ScaLAPACK, LAPACK, BLAS blas: require: - openblas lapack: require: - openblas libxs: require: - "+fortran" openblas: require: - "threads=openmp" - "build_system=makefile" scalapack: require: - netlib-scalapack # Libraries needed by CP2K adios2: require: - "~bzip2" cosma: require: - "~cuda ~gpu_direct" - "+scalapack" dbcsr: require: - "~examples" - "+openmp" - "smm=libxs" deepmdkit: require: - "+pytorch" dla-future: require: - "+scalapack" elpa: require: - "+openmp" fftw: require: - "+openmp" gauxc: require: - "+c" - "~cutlass" - "+fortran" - "+openmp" - "+skala skala_version=1.1" hdf5: require: - "+fortran" libfabric: require: - "~cuda" # - "fabrics=efa,ucx" libint: require: - "+fortran" libxc: require: - "~cuda" - "+kxc" mctc-lib: require: - "~openmp" openpmd-api: require: - "+adios2" pexsi: require: - "+fortran" py-torch: require: - "~distributed" - "~fbgemm" - "~kineto" - "~mkldnn" - "~rocm" - "~valgrind" - "~xnnpack" sirius: require: - "~apps" - "+dftd3" - "~dlaf" - "+elpa" - "+fortran" - "+pugixml" - "+scalapack" - "+vdwxc" spla: require: - "+fortran" trexio: require: - "+hdf5" repos: builtin: commit: 4d092a104627e9871a0d74f853d6df9c8e6105c2 # 2026-08-11 specs: # Build tools - "cmake@3.27:" - "gcc@10:" - "gmake@4.2:" - "mpich@5.0.1" - "ninja@1.13" # - "openmpi@5.0.10" - "python@3.11:" # CP2K - "adios2@2.12.1" - "cosma@2.8.4" # - "cusolvermp@0.7.2.888" - "dbcsr@2.10.0" - "deepmdkit@3.1.3" # - "dftd4@4.2.0" # - "dla-future@0.10.0" # - "dla-future-fortran@0.5.0" - "elpa@2026.02.002" - "fftw@3.3.11" - "gauxc@dev20260717" - "greenx@2.2" - "hdf5@2.2.0" - "libfabric@2.6.0" - "libfci@0.1.0" # - "libgint@release_v1" - "libint@2.13.1-cp2k-lmax-5" - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - "libxc@7.1.2" - "libxs@1.0.0" - "libxsmm@2.1.0" # - "libxstream@1.0.0" - "mimic-mcl@3.0.0" - "netlib-scalapack@2.2.3" - "openblas@0.3.34" - "openpmd-api@0.17.1" - "pace@2025.12.4.1" # - "pexsi@2.0.0" - "plumed@2.10.1" - "py-torch@2.13.0" - "sirius@7.11.1" - "spfft@1.1.1" - "spglib@2.7.0" - "spla@1.6.1" - "tblite@0.7.0" - "trexio@2.6.1" view: default: root: /opt/cp2k/spack/spack/opt/spack/view exclude: - curl - gcc-runtime - readline The Spack environment "cp2k_env" does NOT exist The Spack environment "cp2k_env" has been created The Spack environment "cp2k_env" has been activated ==> builtin: Updated successfully. ==> Added repo to config with name 'cp2k_dev'. [+] cp2k_dev v2.2 /opt/cp2k/tools/spack/spack_repo/cp2k_dev [+] builtin v2.2 /opt/cp2k/spack/cache/package_repos/fncqgg4/repos/spack_repo/builtin ==> The following specs have been detected on this system and added to /opt/cp2k/spack/spack/var/spack/environments/cp2k_env/spack.yaml -- no arch / no compilers --------------------------------------- autoconf@2.72 automake@1.18.1 cmake@4.2.3 diffutils@3.12 findutils@4.10.0 git@2.53.0 gmake@4.4.1 libtool@2.5.4 m4@1.4.21 openssl@3.5.5 perl@5.40.1 pkgconf@2.5.1 python@3.14.4 python@3.14.4 sed@4.9 tar@1.35 zlib@1.3.1 ==> Installing "clingo-bootstrap@=spack~apps~docs+ipo+optimized+python+static_libstdcpp build_system=cmake build_type=Release commit=2a025667090d71b2c9dce60fe924feb6bde8f667 generator=make patches:=bebb819,ec99431 platform=linux os=centos7 target=x86_64" from a buildcache ==> Concretized 37 specs: - 2ukp4qt adios2@2.12.1~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces~encryption+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+sz3+xrootd+zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - vovpatd ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - e5tupjk ^lizard@2.1 build_system=makefile platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - wrxypis ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - lmasbtg ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - xudzfgo ^zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - vnmbolm ^compiler-wrapper@1.1.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - gejlpj4 ^gcc-runtime@15.2.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 [e] ublhg65 ^glibc@2.43 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - lsutcbn ^libcatalyst@2.1.0+fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - no6irmk ^conduit@0.9.7~adios+blt_find_mpi~caliper~doc~doxygen+examples+fortran~hdf5~ipo+mpi+parmetis~python+shared~silo+test+utilities~zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - ikbai4f ^metis@5.1.0~gdb~int64~ipo~no_warning~real64+shared build_system=cmake build_type=Release generator=make patches:=4991da9,93a7903,b1225da platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - h2pewep ^parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - txlonjw ^libffi@3.5.2 build_system=autotools platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - zjsdhw5 ^libpng@1.6.58~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - mddzg7o ^mgard@1.6.0~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release generator=make patches:=1c64ad2 platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - h3dvase ^libarchive@3.8.5+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - cpmoau7 ^libiconv@1.18 build_system=autotools libs:=shared,static platform=linux 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/opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz3-3.2.0-bdqszoouulbqjq4ezxuqwa6co45d73ij (1s) [ ] bcnyny6 xrootd@5.9.6 fetching from build cache (0s) [ ] lr5dboh dftd4@4.2.0 relocating (0s) [ ] bcnyny6 xrootd@5.9.6 relocating (0s) [+] lr5dboh dftd4@4.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dftd4-4.2.0-lr5dbohdya5vwii4ktmodbnd2qi6jibh (0s) [ ] vgrw3kx hwloc@2.13.0 fetching from build cache (1s) [+] bcnyny6 xrootd@5.9.6 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xrootd-5.9.6-bcnyny6dzvbzw3zgzwag6m2pu5fx3fpy (1s) [ ] h3dvase libarchive@3.8.5 fetching from build cache (0s) [ ] vgrw3kx hwloc@2.13.0 relocating (1s) [ ] h3dvase libarchive@3.8.5 relocating (1s) [+] vgrw3kx hwloc@2.13.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hwloc-2.13.0-vgrw3kxyaxtbm3q462vvzspsyiykek5a (2s) [ ] i3iul2f gau2grid@2.0.9 fetching from build cache (0s) [+] h3dvase libarchive@3.8.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libarchive-3.8.5-h3dvasetunmkvsr6hp6s2grtjkz64to5 (1s) [ ] zi5ukbc py-torch@2.13.0 fetching from build cache (0s) [ ] i3iul2f gau2grid@2.0.9 relocating (0s) [+] i3iul2f gau2grid@2.0.9 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gau2grid-2.0.9-i3iul2fgu5lbrz5tmlvg4vqvooketavj (1s) [ ] argx3h3 tblite@0.7.0 fetching from build cache (0s) [ ] argx3h3 tblite@0.7.0 relocating (0s) [+] argx3h3 tblite@0.7.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/tblite-0.7.0-argx3h32kjnmtkzlxbveldnheosn6vol (1s) [ ] fvmrahh mpich@5.0.1 fetching from build cache (0s) [ ] zi5ukbc py-torch@2.13.0 relocating (2s) [ ] fvmrahh mpich@5.0.1 relocating (0s) [+] fvmrahh mpich@5.0.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mpich-5.0.1-fvmrahhmdrkjarzslixvaop24azvrwfy (2s) [ ] mddzg7o mgard@1.6.0 fetching from build cache (0s) [ ] mddzg7o mgard@1.6.0 relocating (1s) [+] mddzg7o mgard@1.6.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mgard-1.6.0-mddzg7o573ozea4uyqpvmigq5vyetdlo (2s) [ ] h2pewep parmetis@4.0.3 fetching from build cache (0s) [ ] h2pewep parmetis@4.0.3 relocating (0s) [+] h2pewep parmetis@4.0.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/parmetis-4.0.3-h2pewepnc4p2dftxfxebd4i6qifok4za (1s) [ ] jys2hho boost@1.86.0 fetching from build cache (0s) [ ] jys2hho boost@1.86.0 relocating (0s) [+] zi5ukbc py-torch@2.13.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-torch-2.13.0-zi5ukbc24scbf6mhimfhnrolhh72ejsr (10s) [ ] uwhhw5v hdf5@2.2.0 fetching from build cache (0s) [ ] uwhhw5v hdf5@2.2.0 relocating (0s) [+] uwhhw5v hdf5@2.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hdf5-2.2.0-uwhhw5vc3slkxgde6lk4t4pjoxyeab4s (1s) [ ] hknmr7p plumed@2.10.1 fetching from build cache (0s) [ ] hknmr7p plumed@2.10.1 relocating (1s) [+] hknmr7p plumed@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/plumed-2.10.1-hknmr7p2fu4blbz6ujksbrhf5bdbfzzc (1s) [ ] yibaorv umpire@2025.12.0 fetching from build cache (1s) [ ] yibaorv umpire@2025.12.0 relocating (1s) [+] jys2hho boost@1.86.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/boost-1.86.0-jys2hhozuhdhl7j34nnjuvcepkqnls47 (6s) [ ] n6ywbvg libsmeagol@1.2 fetching from build cache (0s) [+] yibaorv umpire@2025.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/umpire-2025.12.0-yibaorv7ay2lj34vdjs4cygjo5tkemr7 (1s) [ ] licdaiy spla@1.6.1 fetching from build cache (0s) [ ] n6ywbvg libsmeagol@1.2 relocating (1s) [ ] licdaiy spla@1.6.1 relocating (1s) [+] n6ywbvg libsmeagol@1.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libsmeagol-1.2-n6ywbvgok5s5ujtyuoa3k5fvlylwpxvg (1s) [+] licdaiy spla@1.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spla-1.6.1-licdaiyugobb7c4ar2wredqe7r3u77gu (1s) [ ] l6dk6s6 fftw@3.3.11 fetching from build cache (0s) [ ] q7b33if dbcsr@2.10.0 fetching from build cache (0s) [ ] l6dk6s6 fftw@3.3.11 relocating (1s) [ ] q7b33if dbcsr@2.10.0 relocating (1s) [+] q7b33if dbcsr@2.10.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dbcsr-2.10.0-q7b33ifsafzzdpa3fbkiz4w54pnlzq7t (1s) [+] l6dk6s6 fftw@3.3.11 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fftw-3.3.11-l6dk6s667zfk44iph6i7g7qqthb6xyff (1s) [ ] 3pxmqux netlib-scalapack@2.2.3 fetching from build cache (0s) [ ] no6irmk conduit@0.9.7 fetching from build cache (0s) [ ] 3pxmqux netlib-scalapack@2.2.3 relocating (1s) [ ] no6irmk conduit@0.9.7 relocating (1s) [+] 3pxmqux netlib-scalapack@2.2.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/netlib-scalapack-2.2.3-3pxmqux7mz5lvnstuy67bgoxzyzrxswm (1s) [ ] cgp4qhv deepmdkit@3.1.3 fetching from build cache (0s) [+] no6irmk conduit@0.9.7 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/conduit-0.9.7-no6irmktiwxxd6oxndt4itesrnig4cqb (1s) [ ] waiouv7 trexio@2.6.1 fetching from build cache (1s) [ ] cgp4qhv deepmdkit@3.1.3 relocating (1s) [ ] waiouv7 trexio@2.6.1 relocating (1s) [+] cgp4qhv deepmdkit@3.1.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/deepmdkit-3.1.3-cgp4qhvok2byfa2jk4bkul3vpvfvqskp (1s) [ ] xy7phxx highfive@2.10.1 fetching from build cache (0s) [+] waiouv7 trexio@2.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/trexio-2.6.1-waiouv7qi52vzbjkiakbfwzyegdqr3fx (1s) [ ] o7dob52 libint@2.13.1-cp2k-lmax-5 fetching from build cache (0s) [ ] xy7phxx highfive@2.10.1 relocating (1s) [+] xy7phxx highfive@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/highfive-2.10.1-xy7phxxjjencmjpsmqlx5u743zgtjv5j (1s) [ ] ijnlryr libvdwxc@0.5.0 fetching from build cache (0s) [ ] o7dob52 libint@2.13.1-cp2k-lmax-5 relocating (1s) [ ] ijnlryr libvdwxc@0.5.0 relocating (1s) [+] ijnlryr libvdwxc@0.5.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvdwxc-0.5.0-ijnlryrnchjid4vvlbomuc5s6zkbizij (1s) [ ] odtfdkk spfft@1.1.1 fetching from build cache (0s) [+] o7dob52 libint@2.13.1-cp2k-lmax-5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libint-2.13.1-cp2k-lmax-5-o7dob52eqmbq2wzbzp7zu4wivbkzvdjx (2s) [ ] ckwzve7 costa@2.3.2 fetching from build cache (1s) [ ] odtfdkk spfft@1.1.1 relocating (1s) [+] odtfdkk spfft@1.1.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spfft-1.1.1-odtfdkktrxts7khnlv6mqqlstgjaeijr (1s) [ ] hrkgu2z elpa@2026.02.002 fetching from build cache (0s) [ ] ckwzve7 costa@2.3.2 relocating (1s) [+] ckwzve7 costa@2.3.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/costa-2.3.2-ckwzve7g6sdoaxpfh3blwt4r5irdzu6t (1s) [ ] lsutcbn libcatalyst@2.1.0 fetching from build cache (0s) [ ] hrkgu2z elpa@2026.02.002 relocating (1s) [+] hrkgu2z elpa@2026.02.002 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/elpa-2026.02.002-hrkgu2zm4667dehohqtd75rvrosfv7wj (1s) [ ] lsutcbn libcatalyst@2.1.0 relocating (1s) [ ] 2dttr4m gauxc@dev20260717 fetching from build cache (0s) [+] lsutcbn libcatalyst@2.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libcatalyst-2.1.0-lsutcbn33bp7hw7wqk4vtndysvkxqi62 (1s) [ ] imx7myd cosma@2.8.4 fetching from build cache (0s) [ ] 2dttr4m gauxc@dev20260717 relocating (1s) [ ] imx7myd cosma@2.8.4 relocating (1s) [+] 2dttr4m gauxc@dev20260717 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gauxc-dev20260717-2dttr4mf7wsryquxulf6pexp4zj4e72t (1s) [ ] sryfea4 sirius@7.11.1 fetching from build cache (0s) [+] imx7myd cosma@2.8.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cosma-2.8.4-imx7mydkjl6n6hzj3sk5z5rlmopwvabz (1s) [ ] 2ukp4qt adios2@2.12.1 fetching from build cache (0s) [ ] sryfea4 sirius@7.11.1 relocating (1s) [ ] 2ukp4qt adios2@2.12.1 relocating (1s) [+] sryfea4 sirius@7.11.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sirius-7.11.1-sryfea4hc7pm63c7vkrvd4l5x4hski7k (1s) [+] 2ukp4qt adios2@2.12.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/adios2-2.12.1-2ukp4qt7vs4rcynmw3poyctacnh6trnc (2s) [ ] 65hkz3q openpmd-api@0.17.1 fetching from build cache (0s) [ ] 65hkz3q openpmd-api@0.17.1 relocating (0s) [+] 65hkz3q openpmd-api@0.17.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openpmd-api-0.17.1-65hkz3qvnnhmzc5wlgmyr3cvhlfe4kri (1s) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view ==> Found no new compilers ==> Compilers are defined in the following files: /opt/cp2k/spack/spack/etc/spack/packages.yaml *** Installation of CP2K dependencies completed *** ---> Removed intermediate container 3be8218cb27e ---> 30afd6047782 Step 13/40 : FROM build_deps AS build_cp2k ---> 30afd6047782 Step 14/40 : COPY ./src ./src ---> b3837e7f1f64 Step 15/40 : COPY ./data ./data ---> 290807e84335 Step 16/40 : COPY ./tools/build_utils ./tools/build_utils ---> a56326b45843 Step 17/40 : COPY ./cmake ./cmake ---> a5709a57a2b5 Step 18/40 : COPY ./CMakeLists.txt . ---> 7057731132e9 Step 19/40 : COPY ./CMakePresets.json . ---> 8302b9241a2e Step 20/40 : RUN ./make_cp2k.sh -cv psmp -gpu none -mpi mpich ---> Running in 6566a58e733a make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04 LTS (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CP2K_BUILD_TYPE = Release CMAKE_PRESET = native-gnu-x86_64 CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = auto GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 32 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no USE_CACHE = folder USE_EXTERNALS = no USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_FFTW3=ON -DCP2K_USE_DLAF=OFF total used free shared buff/cache available Mem: 125Gi 2.7Gi 115Gi 69Mi 8.8Gi 123Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 514995 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited cp2k_env ==> In environment cp2k_env Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 15.2.0 -- The C compiler identification is GNU 15.2.0 -- The CXX compiler identification is GNU 15.2.0 -- 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 "2.5.1") -- Found Python: /opt/cp2k/spack/spack/opt/spack/view/bin/python3 (found version "3.14.4") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/include -- Found Blas: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/lib/libopenblas.so -- Found Lapack: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-hrkgu2zm4667dehohqtd75rvrosfv7wj/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- HIGHFIVE 2.10.1: (Re)Detecting Highfive dependencies (HIGHFIVE_USE_INSTALL_DEPS=NO) -- Found HDF5: hdf5-shared (found version "2.2.0") CMake Warning at spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveTargetDeps.cmake:34 (message): Parallel HDF5 requested but libhdf5 doesnt support it Call Stack (most recent call first): spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveConfig.cmake:93 (include) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:93 (find_package) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:125 (__find_dependency_common) spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:74 (find_dependency) CMakeLists.txt:691 (find_package) -- Found Torch: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-zi5ukbc24scbf6mhimfhnrolhh72ejsr/lib/python3.14/site-packages/torch/lib/libtorch.so -- Found nlohmann_json: /opt/cp2k/spack/spack/opt/spack/view/share/cmake/nlohmann_json/nlohmann_jsonConfig.cmake (found version "3.12.0") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found Blas: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found LibVORI: /opt/cp2k/spack/spack/opt/spack/view/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/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-l6dk6s667zfk44iph6i7g7qqthb6xyff/include -- Found LibFCI: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k/spack/spack/opt/spack/view/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k/spack/spack/opt/spack/view/lib/libxc.so (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k/spack/spack/opt/spack/view/lib/libsymspg.so -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found MPI: TRUE (found version "5.0") found components: C -- 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") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/simple-dftd3-1.4.0-epk6hn7yygtw3ni52xi6qu32u6i54lur/lib/libs-dftd3.so -- Found BLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/view/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Creating BLT OpenMP targets... -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- BLT OpenMP Compile Flags: -fopenmp -- BLT OpenMP Link Flags: -fopenmp -- Creating BLT MPI targets... -- FindMPI Enabled (ENABLE_FIND_MPI == ON) -- Found MPI: TRUE (found version "5.0") -- BLT MPI Compile Flags: -- BLT MPI Include Paths: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.1-fvmrahhmdrkjarzslixvaop24azvrwfy/include;/opt/cp2k/spack/spack/opt/spack/view/include -- BLT MPI Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so -- BLT MPI Link Flags: SHELL:-Wl,-rpath -Wl,/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.1-fvmrahhmdrkjarzslixvaop24azvrwfy/lib -L/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.1-fvmrahhmdrkjarzslixvaop24azvrwfy/lib -- MPI Executable: /opt/cp2k/spack/spack/opt/spack/view/bin/mpiexec -- MPI Num Proc Flag: -n -- MPI Command Append: -- Using MPI Fortran header: mpif.h -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-hknmr7p2fu4blbz6ujksbrhf5bdbfzzc/include -- Torch setting CMAKE_CXX_STANDARD to 20 -- Checking for modules 'mclf;mcl' -- Package 'mclf' not found -- Package 'mcl' not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "2.2.0") -- Found ADIOS2: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/adios2/adios2-config.cmake (found version "2.12.1") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k/spack/spack/opt/spack/view/include -- Checking for module 'gmpxx' -- Found gmpxx, version 6.3.0 -- Checking for module 'gmp' -- Found gmp, version 6.3.0 -- Found GMPXX: /opt/cp2k/spack/spack/opt/spack/view/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. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-shbe6rzp7bsm3ow344u7zjcg5ixtgjw6/lib/libopenblas.so - MPI - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.1-fvmrahhmdrkjarzslixvaop24azvrwfy/include;/opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - LibXC - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/ - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libxcf03.so.15;/opt/cp2k/spack/spack/opt/spack/view/lib/libxc.so.15 - GauXC - Package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/gauxc - Spglib - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;$ - LibTorch - Extra CXX flags: - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-zi5ukbc24scbf6mhimfhnrolhh72ejsr/lib/python3.14/site-packages/torch/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-zi5ukbc24scbf6mhimfhnrolhh72ejsr/lib/python3.14/site-packages/torch/include/torch/csrc/api/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-zi5ukbc24scbf6mhimfhnrolhh72ejsr/lib/python3.14/site-packages/torch/lib/libtorch.so - HDF5 - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: hdf5-shared - OpenPMD - package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/openPMD - FFTW3 - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-l6dk6s667zfk44iph6i7g7qqthb6xyff/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-l6dk6s667zfk44iph6i7g7qqthb6xyff/lib/libfftw3.so - PLUMED - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-hknmr7p2fu4blbz6ujksbrhf5bdbfzzc/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-hknmr7p2fu4blbz6ujksbrhf5bdbfzzc/lib/libplumed.so - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;/opt/cp2k/spack/spack/opt/spack/view/include/spla - Libraries: MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - MiMiC - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/MiMiC/ - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmclf.so;/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmcl.so - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/dftd4-4.2.0-lr5dbohdya5vwii4ktmodbnd2qi6jibh/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/dftd4-4.2.0-lr5dbohdya5vwii4ktmodbnd2qi6jibh/include/dftd4/GNU-15.2.0 - Libraries: - DeePMD - ACE - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - LibSMEAGOL - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibFCI - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so - Libvori - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a - ELPA - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-hrkgu2zm4667dehohqtd75rvrosfv7wj/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-hrkgu2zm4667dehohqtd75rvrosfv7wj/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - TREXIO - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libtrexio.so - GreenX - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/greenx-2.2-drvn36lveopn2jwjimjcprs6umi2of37/include/greenX/GNU-15.2.0/common/modules - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libGXCommon.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_minimax.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - DLA-Future - LibGint After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/install/bin psmp -- Configuring done (6.1s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build *** Compiling CP2K *** Change Dir: '/opt/cp2k/build' Run Build Command(s): /opt/cp2k/spack/spack/opt/spack/view/bin/ninja-build -v -j 32 --quiet