diff --git a/arch/Eiger-mc-gnu.psmp b/arch/Eiger-mc-gnu.psmp index 1c5bf3084c..b08ba22c10 100644 --- a/arch/Eiger-mc-gnu.psmp +++ b/arch/Eiger-mc-gnu.psmp @@ -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 diff --git a/arch/Eiger-mc-intel.psmp b/arch/Eiger-mc-intel.psmp index ae4185005b..677e564c90 100644 --- a/arch/Eiger-mc-intel.psmp +++ b/arch/Eiger-mc-intel.psmp @@ -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=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-libxsmm --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \ source ./install/setup; \ cd ../..; \ echo; \ @@ -57,7 +57,7 @@ USE_LIBPEXSI := 1.2.0 #USE_LIBTORCH := 1.12.1 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 -USE_LIBXSMM := 1.17 +USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced USE_PLUMED := 2.9.0 USE_SIRIUS := 7.5.2 USE_SPFFT := 1.1.0 diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp index f78d4178be..d79a3d92cb 100644 --- a/arch/Linux-gnu-aarch64-static.ssmp +++ b/arch/Linux-gnu-aarch64-static.ssmp @@ -42,6 +42,7 @@ USE_LIBGRPP := 20231225 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 +USE_LIBXSMM := 3edfb7100cec3322bac9ae4eafea3b3838654ced USE_OPENBLAS := 0.3.28 USE_SPGLIB := 2.3.1 @@ -147,6 +148,20 @@ ifneq ($(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 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index e47ff4ec75..3a1e816b66 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -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 diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp index 96af96f510..cecbfe267d 100644 --- a/arch/Linux-gnu-x86_64-static.ssmp +++ b/arch/Linux-gnu-x86_64-static.ssmp @@ -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 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 7ac0185a30..4dfbcfdc80 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -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 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index ed6a99caed..a90b39258b 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -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