StartDate: 2026-05-20 10:06:31+00:00
CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm
GpuId: 1x Tesla P4

CommitSHA: c0b4819b30247a991293891b1cb9178e09387c71
CommitTime: 2026-05-20 11:58:28 +0200
CommitAuthor: Matthias Krack
CommitSubject: Disable feature GauXC for Spack/CMake builds and (#5254)


#################### Building Image cp2k-cuda-pascal ####################
Dockerfile: /tools/docker/Dockerfile.test_cuda_P100
Build-Path: /
Build-Args: GIT_COMMIT_SHA=c0b4819b30247a991293891b1cb9178e09387c71 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  419.5MB

Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04
12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda
32f112e3802c: Pulling fs layer
644e9b203583: Pulling fs layer
02559cd4bc8d: Pulling fs layer
2cd52cbb1ebe: Pulling fs layer
6e8af4fd0a07: Pulling fs layer
15a17189b2df: Pulling fs layer
02cb0e091e33: Pulling fs layer
9c3d619183d2: Pulling fs layer
7f7602a82106: Pulling fs layer
5a2aba542b08: Pulling fs layer
6cb9b761b877: Pulling fs layer
2cd52cbb1ebe: Waiting
6e8af4fd0a07: Waiting
15a17189b2df: Waiting
02cb0e091e33: Waiting
9c3d619183d2: Waiting
7f7602a82106: Waiting
5a2aba542b08: Waiting
6cb9b761b877: Waiting
32f112e3802c: Verifying Checksum
32f112e3802c: Download complete
644e9b203583: Verifying Checksum
644e9b203583: Download complete
2cd52cbb1ebe: Verifying Checksum
2cd52cbb1ebe: Download complete
6e8af4fd0a07: Download complete
02cb0e091e33: Verifying Checksum
02cb0e091e33: Download complete
9c3d619183d2: Verifying Checksum
9c3d619183d2: Download complete
7f7602a82106: Verifying Checksum
7f7602a82106: Download complete
02559cd4bc8d: Verifying Checksum
02559cd4bc8d: Download complete
6cb9b761b877: Verifying Checksum
6cb9b761b877: Download complete
32f112e3802c: Pull complete
644e9b203583: Pull complete
02559cd4bc8d: Pull complete
2cd52cbb1ebe: Pull complete
6e8af4fd0a07: Pull complete
15a17189b2df: Verifying Checksum
15a17189b2df: Download complete
5a2aba542b08: Verifying Checksum
5a2aba542b08: Download complete
15a17189b2df: Pull complete
02cb0e091e33: Pull complete
9c3d619183d2: Pull complete
7f7602a82106: Pull complete
5a2aba542b08: Pull complete
6cb9b761b877: Pull complete
Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c
Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04
 ---> eecafe98c3e1
Step 2/46 : ENV CUDA_PATH /usr/local/cuda
 ---> Using cache
 ---> dd198ffaee8d
Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
 ---> Using cache
 ---> 73ef028ad9fa
Step 4/46 : ENV CUDA_CACHE_DISABLE 1
 ---> Using cache
 ---> b2ee83e57131
Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends     gfortran                                                             && rm -rf /var/lib/apt/lists/*
 ---> Using cache
 ---> b474d38d2b9a
Step 6/46 : WORKDIR /opt/cp2k-toolchain
 ---> Using cache
 ---> 25b5402f6955
Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./
 ---> Using cache
 ---> bf209d8b5f58
Step 8/46 : RUN ./install_requirements.sh ubuntu
 ---> Using cache
 ---> dc112dbc942d
Step 9/46 : RUN mkdir scripts
 ---> Using cache
 ---> db17cf9a8974
Step 10/46 : COPY ./tools/toolchain/scripts/VERSION      ./tools/toolchain/scripts/parse_if.py      ./tools/toolchain/scripts/tool_kit.sh      ./tools/toolchain/scripts/common_vars.sh      ./tools/toolchain/scripts/signal_trap.sh      ./tools/toolchain/scripts/get_openblas_arch.sh      ./scripts/
 ---> Using cache
 ---> 7c98582c367a
Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 ---> 3e1f5864e184
Step 12/46 : RUN ./install_cp2k_toolchain.sh     --with-mpich=install     --mpi-mode=mpich     --enable-cuda=yes     --gpu-ver=P100     --dry-run
 ---> Running in ce4c61996560
No MPI installation detected. (Ignore this message if
    a fresh MPI installation is requested.)
Toolchain script received the following options:
  --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run
Parsing options and resolving conflicts...
WARNING: (./install_cp2k_toolchain.sh, line 1120) Installing one of the packages requires CMake but
CMake is not found in system, so a new copy of CMake will be installed first.
With --dry-run option, this script concludes with a report.
The setup, toolchain env and conf files are written to ./install.
System specifications:
   -j                    = 12
  --target-cpu           = native
  --gpu-ver              = P100
  --mpi-mode             = mpich
  --math-mode            = openblas
  --enable-tsan          = __FALSE__
  --enable-cuda          = __TRUE__
  --enable-hip           = __FALSE__
  --enable-opencl        = __FALSE__
  --enable-cray          = __FALSE__
List of effective settings after resolving package conflicts:
  --with-gcc             = __SYSTEM__
  --with-intel           = __DONTUSE__
  --with-amd             = __DONTUSE__
  --with-cmake           = __INSTALL__
  --with-ninja           = __DONTUSE__
  --with-mpich           = __INSTALL__
  --with-openmpi         = __DONTUSE__
  --with-intelmpi        = __DONTUSE__
  --with-mkl             = __DONTUSE__
  --with-acml            = __SYSTEM__
  --with-openblas        = __INSTALL__
  --with-fftw            = __INSTALL__
  --with-libint          = __INSTALL__
  --with-libxc           = __INSTALL__
  --with-gauxc           = __DONTUSE__
  --with-libxsmm         = __INSTALL__
  --with-cosma           = __INSTALL__
  --with-scalapack       = __INSTALL__
  --with-elpa            = __INSTALL__
  --with-dbcsr           = __INSTALL__
  --with-cusolvermp      = __DONTUSE__
  --with-plumed          = __DONTUSE__
  --with-spfft           = __INSTALL__
  --with-spla            = __INSTALL__
  --with-gsl             = __INSTALL__
  --with-spglib          = __INSTALL__
  --with-hdf5            = __INSTALL__
  --with-libvdwxc        = __INSTALL__
  --with-sirius          = __INSTALL__
  --with-libvori         = __INSTALL__
  --with-libtorch        = __DONTUSE__
  --with-deepmd          = __DONTUSE__
  --with-ace             = __DONTUSE__
  --with-dftd4           = __DONTUSE__
  --with-tblite          = __DONTUSE__
  --with-pugixml         = __INSTALL__
  --with-libsmeagol      = __DONTUSE__
  --with-fmt             = __INSTALL__
  --with-trexio          = __DONTUSE__
  --with-libfci          = __DONTUSE__
  --with-greenx          = __DONTUSE__
  --with-gmp             = __DONTUSE__
  --with-mcl             = __DONTUSE__
 ---> Removed intermediate container ce4c61996560
 ---> 1fde382308df
Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
 ---> 528ca29a91aa
Step 14/46 : RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
 ---> Running in 82b991b97c49
==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
path to g++ is /usr/bin/g++
path to gfortran is /usr/bin/gfortran
GCC compiler version 13.3.0 found
Found include directory /usr/include
Found lib directory /usr/lib/x86_64-linux-gnu
Step gcc took 0.00 seconds.
Step intel took 0.00 seconds.
Step amd took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
wget  --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz
OpenBLAS-0.3.33.tar.gz: OK
Checksum of OpenBLAS-0.3.33.tar.gz Ok
OpenBLAS detected LIBCORE = skylakex
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
wget  --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz
cmake-4.3.0-linux-x86_64.tar.gz: OK
Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0
Step cmake took 6.00 seconds.
Step ninja took 0.00 seconds.
 ---> Removed intermediate container 82b991b97c49
 ---> dffc60b35e63
Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
 ---> 7e5571648b27
Step 16/46 : RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
 ---> Running in e408d2a3513f
==================== Installing MPICH ====================
wget  --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz
mpich-5.0.1.tar.gz: OK
Checksum of mpich-5.0.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4
Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin
Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib
Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include
mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec
mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc
mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx
mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort
Step mpich took 452.00 seconds.
 ---> Removed intermediate container e408d2a3513f
 ---> 91bfd8f0792f
Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
 ---> 41fb88da55da
Step 18/46 : RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
 ---> Running in 35c00a8b561f
==================== Installing OpenBLAS ====================
wget  --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz
OpenBLAS-0.3.33.tar.gz: OK
Checksum of OpenBLAS-0.3.33.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33
Installing OpenBLAS library for target SKYLAKEX
Step openblas took 224.00 seconds.
Step gmp took 0.00 seconds.
 ---> Removed intermediate container 35c00a8b561f
 ---> 9bef0e0c0fa7
Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
 ---> 31c78e4c2358
Step 20/46 : RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
 ---> Running in d0f2b9ea89d6
==================== Installing FFTW ====================
wget  --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz
fftw-3.3.11.tar.gz: OK
Checksum of fftw-3.3.11.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11
Step fftw took 139.00 seconds.
==================== Installing LIBINT ====================
wget  --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz
libint-v2.13.1-cp2k-lmax-5.tar.xz: OK
Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok
Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5
Step libint took 322.00 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 350.00 seconds.
Step greenx took 0.00 seconds.
 ---> Removed intermediate container d0f2b9ea89d6
 ---> 16b0017f4580
Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
 ---> 5d4bdda05184
Step 22/46 : RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
 ---> Running in 8beea2602322
==================== Installing Libxsmm ====================
wget  --quiet https://www.cp2k.org/static/downloads/libxsmm-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 20.00 seconds.
==================== Installing ScaLAPACK ====================
wget  --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz
scalapack-2.2.3.tar.gz: OK
Checksum of scalapack-2.2.3.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3
Step scalapack took 27.00 seconds.
Step cusolvermp took 0.00 seconds.
==================== Installing COSMA ====================
wget  --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz
COSMA-v2.8.4.tar.gz: OK
Checksum of COSMA-v2.8.4.tar.gz Ok
wget  --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz
COSTA-v2.3.2.tar.gz: OK
Checksum of COSTA-v2.3.2.tar.gz Ok
wget  --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz
Tiled-MM-v2.3.2.tar.gz: OK
Checksum of Tiled-MM-v2.3.2.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4
Step cosma took 64.00 seconds.
 ---> Removed intermediate container 8beea2602322
 ---> 6baa6a2547a5
Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
 ---> 1583c28ecca0
Step 24/46 : RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
 ---> Running in d9e8fcadcfdc
==================== Installing ELPA ====================
wget  --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz
elpa-2026.02.001.tar.gz: OK
Checksum of elpa-2026.02.001.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001
Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu
Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia
Step elpa took 729.00 seconds.
 ---> Removed intermediate container d9e8fcadcfdc
 ---> 28eabf8838dc
Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
 ---> d89afc8e29dd
Step 26/46 : RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
 ---> Running in d3fc528b0a7c
==================== 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 68.00 seconds.
Step plumed took 0.00 seconds.
Step libtorch took 0.00 seconds.
Step gauxc took 0.00 seconds.
Step deepmd took 0.00 seconds.
Step ace took 0.00 seconds.
 ---> Removed intermediate container d3fc528b0a7c
 ---> 60905a21c5fc
Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
 ---> 598408489dea
Step 28/46 : RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
 ---> Running in c8d738bef245
==================== Installing HDF5 ====================
wget  --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz
hdf5-2.1.1.tar.gz: OK
Checksum of hdf5-2.1.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1
Step hdf5 took 102.00 seconds.
==================== Installing libvdwxc ====================
wget  --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz
libvdwxc-0.5.0.tar.gz: OK
Checksum of libvdwxc-0.5.0.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0
Step libvdwxc took 14.00 seconds.
==================== Installing Spglib ====================
wget  --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz
spglib-2.7.0.tar.gz: OK
Checksum of spglib-2.7.0.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0
Step spglib took 5.00 seconds.
==================== Installing libvori ====================
wget  --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz
libvori-220621.tar.gz: OK
Checksum of libvori-220621.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621
Step libvori took 21.00 seconds.
Step libsmeagol took 0.00 seconds.
==================== Installing fmt ====================
wget  --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip
fmt-12.1.0.zip: OK
Checksum of fmt-12.1.0.zip Ok
Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0
Step fmt took 9.00 seconds.
 ---> Removed intermediate container c8d738bef245
 ---> cb0d38c7e81c
Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
 ---> 7fdec9fe6f3e
Step 30/46 : RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
 ---> Running in 5c885cb9e993
Step dftd4 took 0.00 seconds.
Step tblite took 0.00 seconds.
==================== Installing pugixml ====================
wget  --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz
pugixml-1.15.tar.gz: OK
Checksum of pugixml-1.15.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15
Step pugixml took 9.00 seconds.
==================== Installing SpFFT ====================
wget  --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz
SpFFT-1.1.1.tar.gz: OK
Checksum of SpFFT-1.1.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1
Step spfft took 20.00 seconds.
==================== Installing SpLA ====================
wget  --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz
SpLA-1.6.1.tar.gz: OK
Checksum of SpLA-1.6.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1
Step spla took 21.00 seconds.
==================== Installing SIRIUS ====================
wget  --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz
SIRIUS-7.11.1.tar.gz: OK
Checksum of SIRIUS-7.11.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1
Step sirius took 340.00 seconds.
Step libfci took 0.00 seconds.
Step trexio took 0.00 seconds.
Step MCL took 0.00 seconds.
 ---> Removed intermediate container 5c885cb9e993
 ---> 5bd8936732fd
Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/
 ---> 81cf79723c2b
Step 32/46 : RUN  ./scripts/stage9/install_stage9.sh && rm -rf ./build
 ---> Running in cda8f05196de
==================== Installing DBCSR ====================
wget  --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.1.tar.gz -O dbcsr-2.9.1.tar.gz
dbcsr-2.9.1.tar.gz: OK
Checksum of dbcsr-2.9.1.tar.gz Ok
Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.1
Step DBCSR took 139.00 seconds.
 ---> Removed intermediate container cda8f05196de
 ---> f077c112ab68
Step 33/46 : WORKDIR /opt/cp2k
 ---> Running in 7999c9b798aa
 ---> Removed intermediate container 7999c9b798aa
 ---> 7cedb2cad615
Step 34/46 : COPY ./src ./src
 ---> 1466caa1c977
Step 35/46 : COPY ./data ./data
 ---> 5e064231e868
Step 36/46 : COPY ./tools/build_utils ./tools/build_utils
 ---> 9e271e5c971a
Step 37/46 : COPY ./cmake ./cmake
 ---> 6f80f2e7a67d
Step 38/46 : COPY ./CMakeLists.txt .
 ---> b1edfe0fe7e8
Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh .
 ---> 2bfa8b9859f3
Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_P100 psmp
 ---> Running in 773c41a0741c
==================== Building CP2K ====================
-- The Fortran compiler identification is GNU 13.3.0
-- The C compiler identification is GNU 13.3.0
-- The CXX compiler identification is GNU 13.3.0
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /usr/bin/gfortran - skipped
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/g++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1")
-- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter
-- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0")
-- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0")
-- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0")
-- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran
-- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) 
-- Checking for module 'openblas'
--   Found openblas, version 0.3.33
-- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include
-- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so
-- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so
-- Checking for module 'libxsmm-shared'
--   Found libxsmm-shared, version 1.17.0
-- Checking for module 'libxsmmf-shared'
--   Found libxsmmf-shared, version 1.17.0
-- Checking for module 'libxsmmext-shared'
--   Found libxsmmext-shared, version 1.17.0
-- Checking for module 'libxsmmnoblas-shared'
--   Found libxsmmnoblas-shared, version 1.17.0
-- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include
-- Using LIBXSMM for Small Matrix Multiplication
-- Checking for module 'scalapack'
--   Package 'mpi', required by 'scalapack', not found
Package 'lapack', required by 'scalapack', not found
Package 'blas', required by 'scalapack', not found
-- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a
-- 
CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES

-- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0
-- Detecting CUDA compiler ABI info
-- Detecting CUDA compiler ABI info - done
-- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped
-- Detecting CUDA compile features
-- Detecting CUDA compile features - done
-- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86")

-----------------------------------------------------------
-                          CUDA                           -
-----------------------------------------------------------

-- GPU architecture number: 60
-- GPU profiling enabled: OFF
-- CUDA compiler and libraries found

------------------------------------------------------------
-                          OPENMP                          -
------------------------------------------------------------

-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX

------------------------------------------------------------
-                          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_CUDA: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Checking for module 'libxsmmf'
--   Found libxsmmf, version 1.17.0
-- Checking for module 'libxsmmext'
--   Found libxsmmext, version 1.17.0

------------------------------------------------------------
-                    Other dependencies                    -
------------------------------------------------------------

-- Checking for one of the modules 'elpa_openmp'
-- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a
CMake Error at CMakeLists.txt:690 (find_package):
  Could not find a package configuration file provided by "gauxc" with any of
  the following names:

    gauxc.cps
    gauxcConfig.cmake
    gauxc-config.cmake

  Add the installation prefix of "gauxc" to CMAKE_PREFIX_PATH or set
  "gauxc_DIR" to a directory containing one of the above files.  If "gauxc"
  provides a separate development package or SDK, be sure it has been
  installed.


-- Configuring incomplete, errors occurred!

Compiling CP2K ... failed.


ninja: error: loading 'build.ninja': No such file or directory

Summary: Compilation failed
Status: FAILED

The command '/bin/sh -c ./build_cp2k.sh toolchain_cuda_P100 psmp' returned a non-zero code: 1

Pushing image of last succesful step 2bfa8b9859f3... done.

EndDate: 2026-05-20 11:06:00+00:00