From 71e52877b842f13582fbdf9c706db4366e645270 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 25 Feb 2025 10:59:35 +0100 Subject: [PATCH] Update arch files --- arch/Eiger-mc-gnu.psmp | 45 +++++----------------------------------- arch/Eiger-mc-intel.psmp | 24 ++------------------- 2 files changed, 7 insertions(+), 62 deletions(-) diff --git a/arch/Eiger-mc-gnu.psmp b/arch/Eiger-mc-gnu.psmp index d7976c0022..8e9931fe6a 100644 --- a/arch/Eiger-mc-gnu.psmp +++ b/arch/Eiger-mc-gnu.psmp @@ -7,7 +7,7 @@ # Usage: Source this arch file and then run make as instructed. # Replace or adapt the "module load" commands below if needed. # -# Last update: 12.02.2024 +# Last update: 21.02.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -28,7 +28,7 @@ export CPATH=${CPATH}:${CRAY_PE_LIBSCI_PREFIX_DIR}/include; \ export COSMA_SCALAPACK_LINK_LIBRARIES=${CRAY_PE_LIBSCI_PREFIX_DIR}; \ [[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="native"; \ - ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-pexsi --with-plumed --with-quip; \ + ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-plumed; \ source ./install/setup; \ cd ../..; \ echo; \ @@ -58,9 +58,7 @@ USE_LIBINT := $(LIBINT_VER) USE_LIBVORI := $(LIBVORI_VER) USE_LIBXC := $(LIBXC_VER) USE_LIBXSMM := $(LIBXSMM_VER) -USE_PEXSI := $(PEXSI_VER) USE_PLUMED := $(PLUMED_VER) -USE_QUIP := $(QUIP_VER) USE_SIRIUS := $(SIRIUS_VER) USE_SPFFT := $(SPFFT_VER) USE_SPGLIB := $(SPGLIB_VER) @@ -76,9 +74,9 @@ LMAX := 5 MAX_CONTR := 4 ifeq ($(TARGET_CPU), generic) - CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU) + CFLAGS := -O3 -fopenmp -g -mtune=$(TARGET_CPU) else - CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU) + CFLAGS := -O3 -fopenmp -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU) endif DFLAGS := -D__parallel @@ -127,39 +125,6 @@ ifneq ($(USE_ELPA),) endif endif -ifneq ($(USE_QUIP),) - USE_QUIP := $(strip $(USE_QUIP)) - QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include - QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib - CFLAGS += -I$(QUIP_INC) - DFLAGS += -D__QUIP - LIBS += $(QUIP_LIB)/libquip_core.a - LIBS += $(QUIP_LIB)/libatoms.a - LIBS += $(QUIP_LIB)/libFoX_sax.a - LIBS += $(QUIP_LIB)/libFoX_common.a - LIBS += $(QUIP_LIB)/libFoX_utils.a - LIBS += $(QUIP_LIB)/libFoX_fsys.a -endif - -ifneq ($(USE_PEXSI),) - USE_PEXSI := $(strip $(USE_PEXSI)) - PEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/include - PEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/lib - SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include - SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib - SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include - SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib - CFLAGS += -I$(PEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) - DFLAGS += -D__LIBPEXSI - LIBS += $(PEXSI_LIB)/libpexsi.a - LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a - LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a - LIBS += $(SCOTCH_LIB)/libptscotch.a - LIBS += $(SCOTCH_LIB)/libptscotcherr.a - LIBS += $(SCOTCH_LIB)/libscotchmetis.a - LIBS += $(SCOTCH_LIB)/libscotch.a -endif - ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib @@ -368,7 +333,7 @@ endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none -FCFLAGS += -fno-omit-frame-pointer +#FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 LDFLAGS += $(FCFLAGS) diff --git a/arch/Eiger-mc-intel.psmp b/arch/Eiger-mc-intel.psmp index 2c4936773a..7b3d7e6eae 100644 --- a/arch/Eiger-mc-intel.psmp +++ b/arch/Eiger-mc-intel.psmp @@ -7,7 +7,7 @@ # Usage: Source this arch file and then run make as instructed. # Replace or adapt the "module load" commands below if needed. # -# Last update: 12.02.2025 +# Last update: 21.02.2025 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -25,7 +25,7 @@ module load cray-python; \ module list; \ [[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="core-avx2"; \ - ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-libxsmm --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \ + ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-libxsmm --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-plumed; \ source ./install/setup; \ cd ../..; \ echo; \ @@ -55,7 +55,6 @@ USE_LIBINT := $(LIBINT_VER) USE_LIBVORI := $(LIBVORI_VER) USE_LIBXC := $(LIBXC_VER) USE_LIBXSMM := $(LIBXSMM_VER) -USE_PEXSI := $(PEXSI_VER) USE_PLUMED := $(PLUMED_VER) USE_SIRIUS := $(SIRIUS_VER) USE_SPFFT := $(SPFFT_VER) @@ -123,25 +122,6 @@ ifneq ($(USE_ELPA),) endif endif -ifneq ($(USE_PEXSI),) - USE_PEXSI := $(strip $(USE_PEXSI)) - PEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/include - PEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/lib - SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include - SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib - SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include - SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib - CFLAGS += -I$(PEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) - DFLAGS += -D__LIBPEXSI - LIBS += $(PEXSI_LIB)/libpexsi.a - LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a - LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a - LIBS += $(SCOTCH_LIB)/libptscotch.a - LIBS += $(SCOTCH_LIB)/libptscotcherr.a - LIBS += $(SCOTCH_LIB)/libscotchmetis.a - LIBS += $(SCOTCH_LIB)/libscotch.a -endif - ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib