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Update arch files for new libxsmm version

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This commit is contained in:
Matthias Krack 2024-09-06 13:58:59 +02:00
parent 8ede055bca
commit 7865ff1809
7 changed files with 41 additions and 11 deletions
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4
arch/Eiger-mc-gnu.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: 04.08.2024
# Last update: 06.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -60,7 +60,7 @@ USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
#USE_LIBXSMM := 1.17
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_PLUMED := 2.9.0
USE_QUIP := 0.9.10
USE_SIRIUS := 7.5.2

6
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: 04.08.2024
# Last update: 06.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -29,7 +29,7 @@
module load cray-fftw; \
module list; \
[[ -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; \
./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-libxsmm --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \
source ./install/setup; \
cd ../..; \
echo; \
@ -57,7 +57,7 @@ USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_PLUMED := 2.9.0
USE_SIRIUS := 7.5.2
USE_SPFFT := 1.1.0

15
arch/Linux-gnu-aarch64-static.ssmp
View file

@ -42,6 +42,7 @@ USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_OPENBLAS := 0.3.28
USE_SPGLIB := 2.3.1
@ -147,6 +148,20 @@ ifneq ($(USE_SPGLIB),)
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
else
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
endif
ifneq ($(USE_FFTW),)
USE_FFTW := $(strip $(USE_FFTW))
FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include

4
arch/Linux-gnu-aarch64.psmp
View file

@ -15,7 +15,7 @@
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Last update: 30.08.2024
# Last update: 06.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -64,7 +64,7 @@ USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
#USE_LIBXSMM := 1.17
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_OPENBLAS := 0.3.28
USE_PLUMED := 2.9.0
USE_QUIP := 0.9.10

15
arch/Linux-gnu-x86_64-static.ssmp
View file

@ -43,6 +43,7 @@ USE_LIBGRPP := 20231225
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_OPENBLAS := 0.3.28
USE_SPGLIB := 2.3.1
@ -151,6 +152,20 @@ ifneq ($(USE_SPGLIB),)
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
else
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
endif
ifneq ($(USE_FFTW),)
USE_FFTW := $(strip $(USE_FFTW))
FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include

4
arch/Linux-gnu-x86_64.psmp
View file

@ -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: 30.08.2024
# Last update: 06.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -81,7 +81,7 @@ USE_LIBPEXSI := 1.2.0
USE_LIBTORCH := 1.12.1
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_OPENBLAS := 0.3.28
USE_PLUMED := 2.9.0
USE_QUIP := 0.9.10

4
arch/Linux-intel-x86_64.psmp
View file

@ -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: 22.08.2024
# Last update: 06.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -67,7 +67,7 @@ USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced
USE_PLUMED := 2.9.0
USE_SIRIUS := 7.5.2
USE_SPFFT := 1.1.0