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Update CRAY-XC40 arch file after Piz Daint maintenance

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Use the new default modules from the daint-mc environment like GCC version 11.2.0
This commit is contained in:
Matthias Krack 2022-02-18 14:17:44 +01:00
parent 2052087cfa
commit c4c10da5d3
2 changed files with 20 additions and 15 deletions
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19
arch/CRAY-XC40-gnu.psmp
View file

@ -2,7 +2,7 @@
#
# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
#
# Tested with: GNU 10.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8,
# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.5.1, ELPA 2021.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 5.2.2, LIBVORI 210412, LIBXSMM 1.17, PLUMED 2.7.2,
# SIRIUS 7.3.1, SPGLIB 1.16.2
@ -11,7 +11,7 @@
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (03.02.2022)
# Author: Matthias Krack (17.02.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -23,24 +23,23 @@
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="10.3.0"; \
gcc_version="11.2.0"; \
fi; \
module add daint-mc; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw; \
module add cray-fftw/3.3.8.10; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.16"; \
echo " cray-mpich/7.7.18"; \
echo " craype-broadwell"; \
echo " daint-mc"; \
echo " cray-mpich/7.7.16"; \
echo " craype/2.7.3"; \
echo " daint-mc/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.9"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.8"; \
echo " cray-fftw/3.3.8.10"; \
module list; \
module -f save cp2k_mc_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \

16
tools/toolchain/scripts/stage8/install_spla.sh
View file

@ -44,11 +44,17 @@ case "$with_spla" in
cd spla-${spla_ver}
mkdir -p build-cpu
cd build-cpu
if [ "${MATH_MODE}" = "mkl" ]; then
EXTRA_CMAKE_FLAGS="-DSPLA_HOST_BLAS=MKL"
else
EXTRA_CMAKE_FLAGS=""
fi
case "${MATH_MODE}" in
cray)
EXTRA_CMAKE_FLAGS="-DSPLA_HOST_BLAS=CRAY_LIBSCI"
;;
mkl)
EXTRA_CMAKE_FLAGS="-DSPLA_HOST_BLAS=MKL"
;;
*)
EXTRA_CMAKE_FLAGS="-DSPLA_HOST_BLAS=AUTO"
;;
esac
cmake \
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
-DCMAKE_INSTALL_LIBDIR=lib \