comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Docker: Add psmp test running with 4 MPI ranks

Browse source
This commit is contained in:
Ole Schütt 2025-12-04 21:46:43 +01:00 • committed by Ole Schütt
parent c469d76320
commit 3a1353c159
8 changed files with 116 additions and 8 deletions
Download patch file Download diff file Expand all files Collapse all files

4
tests/QS/regtest-gpw-4/TEST_FILES.toml
View file

@ -20,8 +20,8 @@
"H2O-debug-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.00183627257292}]
"H2O-debug-3.inp" = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-4.inp" = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-5.inp" = [{matcher="M086", tol=4e-10, ref=-0.535129866059}]
"H2O-debug-6.inp" = [{matcher="M086", tol=4e-10, ref=-0.535125994114}]
"H2O-debug-5.inp" = [{matcher="M086", tol=2e-7, ref=-0.535129866059}]
"H2O-debug-6.inp" = [{matcher="M086", tol=2e-7, ref=-0.535125994114}]
"H2O-debug-7.inp" = [{matcher="E_total", tol=4e-12, ref=-34.01122049558151}]
"H2O-debug-8.inp" = [{matcher="M086", tol=4e-10, ref=-0.482971230807}]
# new colvar

4
tests/QS/regtest-kp-hfx-ri-admm-2/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"hBN_gpw_pbe0.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.627502654876013}]
"LiH_gapw_pbex.inp" = [{matcher="M011", tol=1.0E-10, ref=-7.774042231360941}]
"LiH_gapw_pbex.inp" = [{matcher="M011", tol=2.0E-9, ref=-7.774042231360941}]
"LiH_gpw_none.inp" = [{matcher="M011", tol=1.0E-10, ref=-5.383857047510018}]
"hBN_gapw_lsd_stress.inp" = [{matcher="M031", tol=1.0E-8, ref=-1.24548924781E+04}]
"diamond_admmp.inp" = [{matcher="M011", tol=1.0E-10, ref=-8.244883910014904}]
"diamond_admmp.inp" = [{matcher="M011", tol=4.5E-9, ref=-8.244883910014904}]
"diamond_admms.inp" = [{matcher="M011", tol=1.0E-10, ref=-79.738004880335254}]
"diamond_admmq.inp" = [{matcher="M031", tol=1.0E-8, ref=-5.01813876744E+04}]
"H_debug.inp" = []

2
tests/QS/regtest-mp2-lr-grad/TEST_FILES.toml
View file

@ -1,5 +1,5 @@
"H2O_mp2_lr.inp" = [{matcher="M011", tol=4e-08, ref=-16.928059503213138}]
"H2O_mp2_lr_mme.inp" = [{matcher="M011", tol=4e-08, ref=-16.852687847905084}]
"CH_mp2_lr.inp" = [{matcher="M011", tol=8e-08, ref=-7.102752868233793}]
"CH_mp2_lr.inp" = [{matcher="M011", tol=2e-07, ref=-7.102752868233793}]
"H2O_mp2_lr_Coulomb_metric.inp" = []
#EOF

4
tests/QS/regtest-ot-1/TEST_FILES.toml
View file

@ -38,8 +38,8 @@
"H2O-OT-ASPC-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13994191008365}]
"H2O-OT-ASPC-3.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13994199189048}]
"H2O-OT-ASPC-4.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13994198373829}]
"H2O-OT-ASPC-5.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13993068768056}]
"H2O-OT-ASPC-6.inp" = [{matcher="E_total", tol=5e-14, ref=-17.13941008477894}]
"H2O-OT-ASPC-5.inp" = [{matcher="E_total", tol=9e-14, ref=-17.13993068768056}]
"H2O-OT-ASPC-6.inp" = [{matcher="E_total", tol=7e-14, ref=-17.13941008477894}]
# Input driven basis set and potential
"H2O-bs_input.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294347306}]
#broyden

2
tests/xTB/regtest-2/TEST_FILES.toml
View file

@ -4,7 +4,7 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# test mulliken constraints
"H2O-field-gopt.inp" = [{matcher="E_total", tol=3e-11, ref=-5.76970818700878}]
"H2O-field-gopt.inp" = [{matcher="E_total", tol=4e-10, ref=-5.76970818700878}]
"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-5.76970797174834}]
"H2O-field.inp" = []
"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.76959233315201}]

95
tools/docker/Dockerfile.test_psmp_4ranks Normal file
View file

@ -0,0 +1,95 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_psmp_4ranks ../../
#
FROM ubuntu:24.04
# Install requirements for the toolchain.
WORKDIR /opt/cp2k-toolchain
COPY ./tools/toolchain/install_requirements*.sh ./
RUN ./install_requirements.sh ubuntu:24.04
# Install the toolchain.
RUN mkdir scripts
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/
COPY ./tools/toolchain/install_cp2k_toolchain.sh .
# TODO: Re-enable tblite once the dftd4 installation is fixed.
# https://github.com/cp2k/cp2k/issues/4362
RUN ./install_cp2k_toolchain.sh \
--install-all \
--mpi-mode=mpich \
--with-dbcsr \
--with-gcc=system \
--with-tblite=no \
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.
COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/
RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
COPY ./tools/toolchain/scripts/arch_base.tmpl \
./tools/toolchain/scripts/generate_arch_files.sh \
./scripts/
RUN ./scripts/generate_arch_files.sh && rm -rf ./build
# Install CP2K sources.
WORKDIR /opt/cp2k
COPY ./src ./src
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/build_utils ./tools/build_utils
COPY ./cmake ./cmake
COPY ./CMakeLists.txt .
# Compile CP2K.
COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
RUN ./build_cp2k_cmake.sh toolchain psmp
# Run regression tests.
ARG TESTOPTS="--ompthreads=1 --mpiranks=4"
COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
RUN /bin/bash -o pipefail -c " \
TESTOPTS='${TESTOPTS}' \
./test_regtest_cmake.sh toolchain psmp |& tee report.log && \
rm -rf regtesting"
# Output the report if the image is old and was therefore pulled from the build cache.
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
ENTRYPOINT []
#EOF

8
tools/docker/cp2k-ci.conf
View file

@ -341,4 +341,12 @@ cache_from: pdbg
build_path: /
dockerfile: /tools/docker/Dockerfile.test_asan-psmp
[psmp-4ranks]
display_name: Regtest psmp (4 MPI ranks)
cpu: 32
nodepools: pool-main
cache_from: pdbg
build_path: /
dockerfile: /tools/docker/Dockerfile.test_psmp_4ranks
#EOF

5
tools/docker/generate_dockerfiles.py
View file

@ -20,6 +20,11 @@ def main() -> None:
f.write(install_deps_toolchain(mpi_mode=mpi_mode))
f.write(regtest_cmake("toolchain", version))
with OutputFile(f"Dockerfile.test_psmp_4ranks", args.check) as f:
testopts = f"--ompthreads=1 --mpiranks=4"
f.write(install_deps_toolchain())
f.write(regtest_cmake("toolchain", "psmp", testopts=testopts))
with OutputFile(f"Dockerfile.test_generic_psmp", args.check) as f:
f.write(install_deps_toolchain(target_cpu="generic"))
f.write(regtest_cmake("toolchain_generic", "psmp"))