From c4c10da5d30df5e0ce3cb2a9bb78268267c65123 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 18 Feb 2022 14:17:44 +0100 Subject: [PATCH] Update CRAY-XC40 arch file after Piz Daint maintenance Use the new default modules from the daint-mc environment like GCC version 11.2.0 --- arch/CRAY-XC40-gnu.psmp | 19 +++++++++---------- .../toolchain/scripts/stage8/install_spla.sh | 16 +++++++++++----- 2 files changed, 20 insertions(+), 15 deletions(-) diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index de84a1ab67..46fa11b6ec 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -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:"; \ diff --git a/tools/toolchain/scripts/stage8/install_spla.sh b/tools/toolchain/scripts/stage8/install_spla.sh index 1d734add29..96b4d62956 100755 --- a/tools/toolchain/scripts/stage8/install_spla.sh +++ b/tools/toolchain/scripts/stage8/install_spla.sh @@ -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 \