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| #!/bin/bash | ||
| # | ||
| # CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition) | ||
| # | ||
| # Tested with: GNU 10.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8, | ||
| # LIBINT 2.6.0, LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2, | ||
| # ELPA 2021.05.002, PLUMED 2.7.2, SPGLIB 1.16.2, GSL 2.7, | ||
| # COSMA 2.5.1, SIRIUS 7.2.8 | ||
| # | ||
| # Usage: Source this arch file and then run make as instructed. | ||
| # The compiler version can be specified as argument. | ||
| # Otherwise a toolchain installation is expected as default. | ||
| # | ||
| # Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2021) | ||
| # | ||
| # \ | ||
| if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ | ||
| echo "ERROR: Script ${0##*/} must be sourced"; \ | ||
| echo "Usage: source ${0##*/}"; \ | ||
| exit 1; \ | ||
| fi; \ | ||
| this_file=${BASH_SOURCE##*/}; \ | ||
| if [[ -n "${1}" ]]; then \ | ||
| module add daint-mc; \ | ||
| module rm PrgEnv-cray; \ | ||
| module add PrgEnv-gnu; \ | ||
| module rm gcc; \ | ||
| module add gcc/${1}; \ | ||
| module add cray-fftw; \ | ||
| echo "Expected setup:"; \ | ||
| echo " cray-mpich/7.7.16"; \ | ||
| echo " craype-broadwell"; \ | ||
| echo " daint-mc"; \ | ||
| echo " cray-mpich/7.7.16"; \ | ||
| echo " craype/2.7.3"; \ | ||
| echo " cray-libsci/20.09.1"; \ | ||
| echo " PrgEnv-gnu/6.0.9"; \ | ||
| echo " gcc/${1}"; \ | ||
| echo " cray-fftw/3.3.8.8"; \ | ||
| module list; \ | ||
| module -f save cp2k_mc_gnu_psmp; \ | ||
| echo "To load the required modules in your batch job script, use:"; \ | ||
| echo " module restore cp2k_mc_gnu_psmp"; \ | ||
| else \ | ||
| printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ | ||
| source ${PWD}/tools/toolchain/install/setup; \ | ||
| printf "done\n"; \ | ||
| fi; \ | ||
| echo "Check the output above for error messages and consistency!"; \ | ||
| echo "If everything is OK, you can build a CP2K production binary with"; \ | ||
| echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \ | ||
| echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ | ||
| echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ | ||
| echo "or build CP2K as a library with"; \ | ||
| echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.} libcp2k"; \ | ||
| return | ||
|
|
||
| # Set options (leave option blank or comment line to disable) | ||
| DO_CHECKS := no | ||
| USE_COSMA := 2.5.1 | ||
| USE_ELPA := 2021.05.002 | ||
| USE_LIBINT := 2.6.0 | ||
| USE_LIBVORI := 210412 | ||
| USE_LIBXC := 5.1.7 | ||
| USE_LIBXSMM := 1.17 | ||
| USE_PLUMED := 2.7.3 | ||
| USE_SIRIUS := 7.2.8 | ||
| USE_SPGLIB := 1.16.2 | ||
| # Only needed for SIRIUS | ||
| LIBVDWXC_VER := 0.4.0 | ||
| SPFFT_VER := 1.0.5 | ||
| SPLA_VER := 1.5.2 | ||
| HDF5_VER := 1.12.0 | ||
|
|
||
| LMAX := 5 | ||
| MAX_CONTR := 4 | ||
|
|
||
| CC := cc | ||
| FC := ftn | ||
| LD := ftn | ||
| AR := ar -r | ||
|
|
||
| # cc, CC, and ftn include already the proper -march flag | ||
| CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g | ||
|
|
||
| DFLAGS := -D__parallel | ||
| DFLAGS += -D__SCALAPACK | ||
| DFLAGS += -D__FFTW3 | ||
| DFLAGS += -D__MPI_VERSION=3 | ||
| DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) | ||
|
|
||
| INSTALL_PATH := $(PWD)/tools/toolchain/install | ||
|
|
||
| ifeq ($(DO_CHECKS), yes) | ||
| DFLAGS += -D__CHECK_DIAG | ||
| endif | ||
|
|
||
| ifneq ($(USE_PLUMED),) | ||
| USE_PLUMED := $(strip $(USE_PLUMED)) | ||
| PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib | ||
| DFLAGS += -D__PLUMED2 | ||
| USE_GSL := 2.7 | ||
| LIBS += $(PLUMED_LIB)/libplumed.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_ELPA),) | ||
| USE_ELPA := $(strip $(USE_ELPA)) | ||
| ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa-$(USE_ELPA) | ||
| ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib | ||
| CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules | ||
| DFLAGS += -D__ELPA | ||
| LIBS += $(ELPA_LIB)/libelpa.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_LIBVORI),) | ||
| USE_LIBVORI := $(strip $(USE_LIBVORI)) | ||
| LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib | ||
| DFLAGS += -D__LIBVORI | ||
| LIBS += $(LIBVORI_LIB)/libvori.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_LIBXC),) | ||
| USE_LIBXC := $(strip $(USE_LIBXC)) | ||
| LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include | ||
| LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib | ||
| CFLAGS += -I$(LIBXC_INC) | ||
| DFLAGS += -D__LIBXC | ||
| LIBS += $(LIBXC_LIB)/libxcf03.a | ||
| LIBS += $(LIBXC_LIB)/libxc.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_LIBINT),) | ||
| USE_LIBINT := $(strip $(USE_LIBINT)) | ||
| LMAX := $(strip $(LMAX)) | ||
| LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include | ||
| LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib | ||
| CFLAGS += -I$(LIBINT_INC) | ||
| DFLAGS += -D__LIBINT | ||
| LIBS += $(LIBINT_LIB)/libint2.a | ||
| LIBS += $(LIBINT_LIB)/libint2.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_SPGLIB),) | ||
| USE_SPGLIB := $(strip $(USE_SPGLIB)) | ||
| SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include | ||
| SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib | ||
| CFLAGS += -I$(SPGLIB_INC) | ||
| DFLAGS += -D__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 | ||
| LIBS += $(LIBXSMM_LIB)/libxsmmf.a | ||
| LIBS += $(LIBXSMM_LIB)/libxsmm.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_SIRIUS),) | ||
| USE_SIRIUS := $(strip $(USE_SIRIUS)) | ||
| SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include | ||
| SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib | ||
| SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib | ||
| SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib | ||
| HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib | ||
| LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib | ||
| CFLAGS += -I$(SIRIUS_INC) | ||
| DFLAGS += -D__SPFFT | ||
| DFLAGS += -D__SPLA | ||
| DFLAGS += -D__HDF5 | ||
| DFLAGS += -D__LIBVDWXC | ||
| DFLAGS += -D__SIRIUS | ||
| LIBS += $(SIRIUS_LIB)/libsirius.a | ||
| LIBS += $(SPFFT_LIB)/libspfft.a | ||
| LIBS += $(SPLA_LIB)/libspla.a | ||
| LIBS += $(HDF5_LIB)/libhdf5.a | ||
| LIBS += $(LIBVDWXC_LIB)/libvdwxc.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_COSMA),) | ||
| USE_COSMA := $(strip $(USE_COSMA)) | ||
| COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include | ||
| COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib | ||
| CFLAGS += -I$(COSMA_INC) | ||
| DFLAGS += -D__COSMA | ||
| LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a | ||
| LIBS += $(COSMA_LIB)/libcosma.a | ||
| LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a | ||
| LIBS += $(COSMA_LIB)/libcosta.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_GSL),) | ||
| USE_GSL := $(strip $(USE_GSL)) | ||
| GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include | ||
| GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib | ||
| CFLAGS += -I$(GSL_INC) | ||
| DFLAGS += -D__GSL | ||
| LIBS += $(GSL_LIB)/libgsl.a | ||
| endif | ||
|
|
||
| CFLAGS += $(DFLAGS) | ||
|
|
||
| FCFLAGS := $(CFLAGS) | ||
| ifeq ($(shell (( $(shell gcc -dumpversion | cut -d. -f1) > 9 )) && echo yes), yes) | ||
| FCFLAGS += -fallow-argument-mismatch | ||
| endif | ||
| FCFLAGS += -fbacktrace | ||
| FCFLAGS += -ffree-form | ||
| FCFLAGS += -ffree-line-length-none | ||
| FCFLAGS += -fno-omit-frame-pointer | ||
| FCFLAGS += -std=f2008 | ||
|
|
||
| LDFLAGS := $(FCFLAGS) -static | ||
|
|
||
| LIBS += -lz -ldl -lstdc++ |
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