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Update arch files

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This commit is contained in:
Matthias Krack 2025-02-25 10:59:35 +01:00
parent 6a76d84b2a
commit 71e52877b8
2 changed files with 7 additions and 62 deletions
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45
arch/Eiger-mc-gnu.psmp
View file

@ -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)

24
arch/Eiger-mc-intel.psmp
View file

@ -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