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Update arch files

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This commit is contained in:
Matthias Krack 2024-08-06 00:29:41 +02:00
parent 89c74ee636
commit 8ee2c821e6
8 changed files with 25 additions and 22 deletions
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1
arch/Darwin-gnu-arm64.ssmp
View file

@ -21,6 +21,7 @@
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
rm -rf build; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
if $(command -v brew >/dev/null 2>&1); then \
brew install cmake; \

6
arch/Eiger-mc-gnu.psmp
View file

@ -6,14 +6,14 @@
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
# DFTD4 3.6.0, QUIP 0.9.10
# on the Alps/Eiger (CSCS)
#
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 26.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -54,7 +54,7 @@ USE_COSMA := 2.6.6
USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1

6
arch/Eiger-mc-intel.psmp
View file

@ -6,14 +6,14 @@
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
# DFTD4 3.6.0
# on the Alps/Eiger (CSCS)
#
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 26.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -51,7 +51,7 @@ USE_COSMA := 2.6.6
USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1

7
arch/Linux-gnu-aarch64-static.ssmp
View file

@ -4,11 +4,11 @@
#
# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
# LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, DFTD4 3.6.0,
# LIBGRPP 20231215
# LIBGRPP 20231225
#
# Usage: Source this arch file and then run make as instructed.
#
# Last update: 05.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -18,6 +18,7 @@
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
rm -rf build; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-libxsmm=no; \
source ./install/setup; \
@ -37,7 +38,7 @@ TARGET_CPU := native
GNU_VER := $(shell gcc -dumpfullversion)
USE_DFTD4 := 3.6.0
USE_FFTW := 3.3.10
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2

6
arch/Linux-gnu-aarch64.psmp
View file

@ -9,13 +9,13 @@
# ELPA 2024.03.001, PLUMED 2.9.0,
# SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, SIRIUS 7.5.2,
# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
# DFTD4 3.6.0
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Last update: 05.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -59,7 +59,7 @@ USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
USE_FFTW := 3.3.10
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621

7
arch/Linux-gnu-x86_64-static.ssmp
View file

@ -4,11 +4,11 @@
#
# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
# LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, LIBVORI 220621,
# LIBGRPP 20231215, DFTD4 3.6.0
# LIBGRPP 20231225, DFTD4 3.6.0
#
# Usage: Source this arch file and then run make as instructed.
#
# Last update: 09.05.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -18,6 +18,7 @@
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
rm -rf build; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
echo "Found GCC $(gcc -dumpfullversion) compiler"; \
./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-dftd4; \
@ -38,7 +39,7 @@ TARGET_CPU := native
GNU_VER := $(shell gcc -dumpfullversion)
USE_DFTD4 := 3.6.0
USE_FFTW := 3.3.10
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2

8
arch/Linux-gnu-x86_64.psmp
View file

@ -2,13 +2,13 @@
#
# CP2K (GNU x86_64) arch file for Linux clusters
#
# Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.3,
# Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.5,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
# FFTW 3.3.10, ELPA 2024.03.001, HDF5 1.14.2,
# LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0,
# SPGLIB 2.3.1, LIBVORI 220621, GSL 2.7,
# COSMA 2.6.6, SIRIUS 7.5.2, LIBTORCH 1.12.1,
# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
# DFTD4 3.6.0
# on the Merlin cluster (PSI)
#
@ -17,7 +17,7 @@
# Optionally, GNU compiler and MPI implementation can be specified as arguments.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 24.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -75,7 +75,7 @@ USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
USE_FFTW := 3.3.10
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBTORCH := 1.12.1

6
arch/Linux-intel-x86_64.psmp
View file

@ -6,7 +6,7 @@
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
# LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
# DFTD4 3.6.0
# on the Merlin cluster (PSI)
#
@ -15,7 +15,7 @@
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 02.07.2024
# Last update: 04.08.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -60,7 +60,7 @@ USE_COSMA := 2.6.6
USE_DFTD4 := 3.6.0
USE_ELPA := 2024.03.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1