diff --git a/ci/docker/build_cp2k_spack.Dockerfile b/ci/docker/build_cp2k_spack.Dockerfile index 921dafa70f..fc26b6833b 100644 --- a/ci/docker/build_cp2k_spack.Dockerfile +++ b/ci/docker/build_cp2k_spack.Dockerfile @@ -27,15 +27,13 @@ FROM "${BASE_IMAGE}" AS install_cp2k RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ g++ gcc gfortran \ - hwloc \ - libhwloc-dev \ python3 \ && rm -rf /var/lib/apt/lists/* WORKDIR /opt/cp2k # Install CP2K dependencies built with spack -COPY --from=build_cp2k /opt/cp2k/spack/spack-1.1.0/opt/spack ./spack/spack-1.1.0/opt/spack +COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack # Install CP2K COPY --from=build_cp2k /opt/cp2k/install ./install diff --git a/ci/docker/build_deps_spack.Dockerfile b/ci/docker/build_deps_spack.Dockerfile index 545032a74b..9f9e75737f 100644 --- a/ci/docker/build_deps_spack.Dockerfile +++ b/ci/docker/build_deps_spack.Dockerfile @@ -19,8 +19,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ g++ gcc gfortran \ git \ gnupg \ - hwloc \ - libhwloc-dev \ libssh-dev \ libssl-dev \ libtool \ @@ -54,4 +52,4 @@ COPY . cp2k/ # Build CP2K dependencies WORKDIR /opt/cp2k -RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -dlc -j${NUM_PROCS}" +RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv ${CP2K_VERSION} -dlc -j${NUM_PROCS}" diff --git a/make_cp2k.sh b/make_cp2k.sh index 1c9c10d442..cb9fb277d0 100755 --- a/make_cp2k.sh +++ b/make_cp2k.sh @@ -126,7 +126,7 @@ fi BUILD_DEPS="if_needed" BUILD_DEPS_ONLY="no" BUILD_TYPE="${BUILD_TYPE:-Release}" -CRAY="yes" +CRAY="no" CUDA_ARCH=0 DISABLE_LOCAL_CACHE="no" GCC_VERSION="auto" @@ -403,6 +403,7 @@ echo "BUILD_DEPS = ${BUILD_DEPS}" echo "BUILD_DEPS_ONLY = ${BUILD_DEPS_ONLY}" echo "CMAKE_BUILD_TYPE = ${BUILD_TYPE}" echo "CP2K_VERSION = ${CP2K_VERSION}" +echo "CRAY = ${CRAY}" echo "DISABLE_LOCAL_CACHE = ${DISABLE_LOCAL_CACHE}" echo "GCC_VERSION = ${GCC_VERSION}" if ((CUDA_ARCH > 0)); then @@ -486,7 +487,7 @@ if ((CUDA_ARCH > 0)); then CMAKE_CUDA_FLAGS+=" -DCP2K_WITH_GPU=${GPU_MODEL}" CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_ARCH}" echo "CMAKE_CUDA_FLAGS = ${CMAKE_CUDA_FLAGS}" - echo "CUDA_VERSION = ${CUDA_VERSION}" + [[ -n "${CUDA_VERSION:-}" ]] && echo "CUDA_VERSION = ${CUDA_VERSION}" echo "LD_LIBRARY_PATH = ${LD_LIBRARY_PATH}" echo "PATH = ${PATH}" echo "" @@ -648,7 +649,10 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then # Apply Cray specific adaptation of the spack configuration if requested if [[ "${CRAY}" == "yes" ]]; then - sed -E -e 's/~xpmem/+xpmem/' -i "${CP2K_CONFIG_FILE}" + sed -E -e '0,/\s*-\s+mpich/ s/mpich/cray-mpich/' \ + -E -e '/\s*-\s+"mpich@/ s/^ /#/' \ + -E -e '/\s*#\s*-\s+"cray-mpich@/ s/#/ /' \ + -i "${CP2K_CONFIG_FILE}" fi # Find all compilers