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Update Alps/Eiger arch files

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This commit is contained in:
Matthias Krack 2024-07-26 14:57:29 +02:00
parent 13b14fab7f
commit 91e7f8608d
2 changed files with 18 additions and 12 deletions
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17
arch/Eiger-mc-gnu.psmp
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@ -13,7 +13,7 @@
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 18.07.2024
# Last update: 26.07.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -31,24 +31,25 @@
export CRAY_LIBSCI_PREFIX_DIR=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
export CPATH=${CPATH}:${CRAY_PE_LIBSCI_PREFIX_DIR}/include; \
export COSMA_SCALAPACK_LINK_LIBRARIES=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=znver2 --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-pexsi --with-plumed --with-quip; \
[[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="native"; \
./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-pexsi --with-plumed --with-quip; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo " make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo " make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU} DO_CHECKS=yes"; \
echo; \
return
# Set options
DO_CHECKS := no
SHARED := no
TARGET_CPU := znver2
TARGET_CPU := native
USE_COSMA := 2.6.6
USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
@ -83,7 +84,11 @@ GNU_VER := $(shell $(CC) -dumpfullversion)
LMAX := 5
MAX_CONTR := 4
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
ifeq ($(TARGET_CPU), generic)
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
else
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU)
endif
DFLAGS := -D__parallel
DFLAGS += -D__FFTW3

13
arch/Eiger-mc-intel.psmp
View file

@ -13,7 +13,7 @@
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 16.07.2024
# Last update: 26.07.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -28,24 +28,25 @@
module load cpeIntel; \
module load cray-fftw; \
module list; \
./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=core-avx2 --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \
[[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="core-avx2"; \
./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo " make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo " make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU} DO_CHECKS=yes"; \
echo; \
return
# Set options
DO_CHECKS := no
SHARED := no
TARGET_CPU := native
TARGET_CPU := core-avx2
USE_COSMA := 2.6.6
USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
@ -76,7 +77,7 @@ FC := ftn
LD := ftn
AR := ar -r
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=core-avx2 -qopenmp -qopenmp-simd -traceback
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
CFLAGS += -diag-disable=10448
DFLAGS := -D__parallel