comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-21 06:25:15 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Update arch files

Browse source
This commit is contained in:
Matthias Krack 2024-03-28 16:49:04 +01:00
parent d886f95390
commit 30f14bb71c
7 changed files with 23 additions and 19 deletions
Download patch file Download diff file Expand all files Collapse all files

5
arch/CRAY-XC40-gnu.psmp
View file

@ -14,7 +14,7 @@
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 19.03.2024
# Last update: 28.03.2024
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -48,6 +48,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_mc_gnu_psmp"; \
cd tools/toolchain; \
rm -rf build; \
./install_cp2k_toolchain.sh -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
@ -258,7 +259,7 @@ ifneq ($(USE_HDF5),)
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif

5
arch/CRAY-XC50-gnu.psmp
View file

@ -13,7 +13,7 @@
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 19.03.2024
# Last update: 28.03.2024
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -49,6 +49,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
rm -rf build; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
@ -306,7 +307,7 @@ ifneq ($(USE_HDF5),)
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif

7
arch/JURECA-cpu.psmp
View file

@ -15,7 +15,7 @@
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 19.03.2024
# Last update: 28.03.2024
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -32,6 +32,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_jureca_cpu_psmp"; \
cd tools/toolchain; \
rm -rf build; \
./install_cp2k_toolchain.sh --enable-cuda=no --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
@ -328,10 +329,10 @@ ifneq ($(USE_HDF5),)
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5_hl -lhdf5
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
else
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
endif

7
arch/JURECA-gpu.psmp
View file

@ -15,7 +15,7 @@
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 19.03.2024
# Last update: 28.03.2024
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
@ -33,6 +33,7 @@
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_jureca_gpu_psmp"; \
cd tools/toolchain; \
rm -rf build; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=A100 --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
@ -329,10 +330,10 @@ ifneq ($(USE_HDF5),)
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5_hl -lhdf5
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
else
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
endif

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

@ -4,7 +4,7 @@
#
# Tested with: GNU 12.3.0, MPICH 4.0.3,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.26,
# FFTW 3.3.10, HDF5 1.14.3,
# FFTW 3.3.10, HDF5 1.14.2,
# LIBINT 2.6.0, LIBXC 6.2.2,
# ELPA 2023.05.001, PLUMED 2.9.0,
# SPGLIB 2.3.1, LIBVORI 220621,
@ -14,7 +14,7 @@
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Last update: 27.03.2024
# Last update: 28.03.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -55,7 +55,7 @@ TARGET_CPU := native
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_FFTW := 3.3.10
USE_HDF5 := 1.14.3
USE_HDF5 := 1.14.2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621

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

@ -4,7 +4,7 @@
#
# Tested with: GNU 13.1.0, MPICH 4.0.3 and OpenMPI 4.1.5,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.26,
# FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.3,
# FFTW 3.3.10, ELPA 2023.05.001, 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,
@ -16,7 +16,7 @@
# Optionally, GNU compiler and MPI implementation can be specified as arguments.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 27.03.2024
# Last update: 28.03.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -69,7 +69,7 @@ TARGET_CPU := native
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_FFTW := 3.3.10
USE_HDF5 := 1.14.3
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0

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

@ -5,7 +5,7 @@
# Tested with: Intel 22.2 , Intel MPI, Intel MKL,
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.3, SIRIUS 7.5.2,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
# LIBGRPP 20231215, SPFFT 1.0.6, SPLA 1.5.5
#
# Usage: Source this arch file and then run make as instructed.
@ -13,7 +13,7 @@
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 27.03.2024
# Last update: 28.03.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -56,7 +56,7 @@ SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.3
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0