From df7a5c31cbff2af5bb7fa04679723301f0c716e8 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Mon, 17 Feb 2025 14:08:34 +0100 Subject: [PATCH] Partially revert #3992 and apply alternative fix --- tools/docker/Dockerfile.test_aiida | 2 +- tools/docker/Dockerfile.test_ase | 2 +- tools/docker/Dockerfile.test_gromacs | 2 +- tools/docker/Dockerfile.test_i-pi | 2 +- tools/docker/generate_dockerfiles.py | 2 +- tools/docker/scripts/test_aiida.sh | 11 +++++------ tools/docker/scripts/test_ase.sh | 6 +++--- tools/docker/scripts/test_i-pi.sh | 8 ++++---- 8 files changed, 17 insertions(+), 18 deletions(-) diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida index 8513d059e2..562fecc2a4 100644 --- a/tools/docker/Dockerfile.test_aiida +++ b/tools/docker/Dockerfile.test_aiida @@ -22,7 +22,7 @@ COPY ./tools/toolchain/scripts/VERSION \ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ - --mpi-mode=mpich \ + --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ --dry-run diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase index 1a4393b048..682a9a1d51 100644 --- a/tools/docker/Dockerfile.test_ase +++ b/tools/docker/Dockerfile.test_ase @@ -22,7 +22,7 @@ COPY ./tools/toolchain/scripts/VERSION \ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ - --mpi-mode=mpich \ + --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ --dry-run diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs index 6bcdcfc76c..7b66a880b4 100644 --- a/tools/docker/Dockerfile.test_gromacs +++ b/tools/docker/Dockerfile.test_gromacs @@ -22,7 +22,7 @@ COPY ./tools/toolchain/scripts/VERSION \ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ - --mpi-mode=mpich \ + --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ --dry-run diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi index 7cea534519..0ede7e0645 100644 --- a/tools/docker/Dockerfile.test_i-pi +++ b/tools/docker/Dockerfile.test_i-pi @@ -22,7 +22,7 @@ COPY ./tools/toolchain/scripts/VERSION \ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ - --mpi-mode=mpich \ + --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ --dry-run diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 466492f6ff..ed3704f411 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -132,7 +132,7 @@ def main() -> None: for name in "aiida", "ase", "gromacs", "i-pi": with OutputFile(f"Dockerfile.test_{name}", args.check) as f: - f.write(install_deps_toolchain(with_dbcsr="")) + f.write(install_deps_toolchain(mpi_mode="no", with_dbcsr="")) f.write(test_3rd_party(name)) for name in "misc", "doxygen": diff --git a/tools/docker/scripts/test_aiida.sh b/tools/docker/scripts/test_aiida.sh index 47eb1720f9..e430b7ee9d 100755 --- a/tools/docker/scripts/test_aiida.sh +++ b/tools/docker/scripts/test_aiida.sh @@ -3,7 +3,7 @@ # author: Ole Schuett # Compile CP2K. -./build_cp2k_cmake.sh "toolchain" "psmp" || exit 0 +./build_cp2k_cmake.sh "toolchain" "ssmp" || exit 0 echo -e "\n========== Installing Dependencies ==========" apt-get update -qq @@ -24,8 +24,7 @@ apt-get install -qq --no-install-recommends \ sudo \ git \ ssh \ - mpich -rm -rf /var/lib/apt/lists/* + rm -rf /var/lib/apt/lists/* # Create and activate a virtual environment for Python packages. python3 -m venv /opt/venv @@ -67,13 +66,13 @@ ln -s /bin/true /usr/bin/aiida-pseudo # setup code mkdir -p /opt/conda/envs/cp2k/bin/ -cat > /opt/conda/envs/cp2k/bin/cp2k.psmp << EndOfMessage +cat > /opt/conda/envs/cp2k/bin/cp2k.ssmp << EndOfMessage #!/bin/bash -e export OMP_NUM_THREADS=2 source /opt/cp2k-toolchain/install/setup -/opt/cp2k/build/bin/cp2k.psmp "\$@" +/opt/cp2k/build/bin/cp2k.ssmp "\$@" EndOfMessage -chmod +x /opt/conda/envs/cp2k/bin/cp2k.psmp +chmod +x /opt/conda/envs/cp2k/bin/cp2k.ssmp echo -e "\n========== Running AiiDA-CP2K Tests ==========" set +e # disable error trapping for remainder of script diff --git a/tools/docker/scripts/test_ase.sh b/tools/docker/scripts/test_ase.sh index cdfb01ee13..b278ad6ec6 100755 --- a/tools/docker/scripts/test_ase.sh +++ b/tools/docker/scripts/test_ase.sh @@ -3,7 +3,7 @@ # author: Ole Schuett # Compile CP2K. -./build_cp2k_cmake.sh "toolchain" "psmp" || exit 0 +./build_cp2k_cmake.sh "toolchain" "ssmp" || exit 0 # Fake installation of data files. mkdir -p ./share/cp2k @@ -13,7 +13,7 @@ cat > /usr/bin/cp2k_shell << EndOfMessage #!/bin/bash -e export OMP_NUM_THREADS=1 source /opt/cp2k-toolchain/install/setup -/opt/cp2k/build/bin/cp2k.psmp --shell "\$@" +/opt/cp2k/build/bin/cp2k.ssmp --shell "\$@" EndOfMessage chmod +x /usr/bin/cp2k_shell @@ -23,7 +23,7 @@ cat > /usr/bin/cp2k << EndOfMessage #!/bin/bash -e export OMP_NUM_THREADS=1 source /opt/cp2k-toolchain/install/setup -/opt/cp2k/build/bin/cp2k.psmp "\$@" +/opt/cp2k/build/bin/cp2k.ssmp "\$@" EndOfMessage chmod +x /usr/bin/cp2k diff --git a/tools/docker/scripts/test_i-pi.sh b/tools/docker/scripts/test_i-pi.sh index 62d07654da..61020636ac 100755 --- a/tools/docker/scripts/test_i-pi.sh +++ b/tools/docker/scripts/test_i-pi.sh @@ -6,7 +6,7 @@ source /opt/cp2k-toolchain/install/setup # Compile CP2K. -./build_cp2k_cmake.sh "toolchain" "psmp" || exit 0 +./build_cp2k_cmake.sh "toolchain" "ssmp" || exit 0 echo -e "\n========== Installing Dependencies ==========" apt-get update -qq @@ -43,7 +43,7 @@ ulimit -t ${TIMEOUT_SEC} # Limit cpu time. cd run_1 echo 42 > cp2k_exit_code sleep 10 # give i-pi some time to startup - OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.psmp ../in.cp2k + OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.ssmp ../in.cp2k echo $? > cp2k_exit_code ) & @@ -83,14 +83,14 @@ export OMP_NUM_THREADS=2 cd run_client echo 42 > cp2k_client_exit_code sleep 10 # give server some time to startup - /opt/cp2k/build/bin/cp2k.psmp /opt/cp2k/tests/i-PI/ipi_client.inp + /opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_client.inp echo $? > cp2k_client_exit_code ) & # launch cp2k in server mode mkdir -p run_server cd run_server -/opt/cp2k/build/bin/cp2k.psmp /opt/cp2k/tests/i-PI/ipi_server.inp +/opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_server.inp SERVER_EXIT_CODE=$? wait # for cp2k client to shutdown