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Darwin-gnu-arm64.psmp
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#!/bin/bash
#
# CP2K Darwin arch file for a parallel arm64 binary
# (https://www.cp2k.org/howto:compile_on_macos)
#
# Tested with: GNU 12.3.0, MPICH 4.0.3,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0,
# LIBXC 6.2.2, SPGLIB 1.16.2, PLUMED 2.8.2,
# LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
# on an Apple M1 (macOS Ventura 13.1)
#
# Usage: Source this arch file and then run make as instructed.
#
# Last update: 21.06.2023
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
[[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
if $(command -v brew >/dev/null 2>&1); then \
brew install cmake; \
brew install coreutils; \
brew install gcc@12; \
brew install gsed; \
brew install pkg-config; \
brew install wget; \
else \
echo "ERROR: Homebrew installation not found"; \
echo ' Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
cd ../..; \
return 1; \
fi; \
./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-cmake=system --with-gcc=system --with-${mpi_implementation} --with-elpa=no --with-libxsmm=no --with-pexsi=no --with-quip=no; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo; \
echo "Run always the following command before using the CP2K binary"; \
echo " source ${PWD}/tools/toolchain/install/setup"; \
echo; \
return
# Set options
DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.6
USE_FFTW := 3.3.10
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_OPENBLAS := 0.3.23
USE_PLUMED := 2.8.2
USE_SCALAPACK := 2.2.1
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
LMAX := 5
MAX_CONTR := 4
CC := mpicc
FC := mpifort
LD := mpifort
AR := ar -r -s
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__HAS_IEEE_EXCEPTIONS
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
DFLAGS += -D__NO_STATM_ACCESS
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(SHARED), yes)
LD_SHARED := $(FC) -shared
CFLAGS += -fPIC
LDFLAGS := -Wl,--enable-new-dtags
CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
LDFLAGS += -Wl,-rpath,$(CP2K_LIB)
LDFLAGS += -Wl,-rpath,$(CP2K_LIB)/exts/dbcsr
endif
# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer
FCFLAGS_DEBUG += -fcheck=all,no-array-temps
# FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero
FCFLAGS_DEBUG += -fimplicit-none
FCFLAGS_DEBUG += -finit-derived
FCFLAGS_DEBUG += -finit-real=snan
FCFLAGS_DEBUG += -finit-integer=-42
FCFLAGS_DEBUG += -finline-matmul-limit=0
WFLAGS := -Werror=aliasing
WFLAGS += -Werror=ampersand
WFLAGS += -Werror=c-binding-type
WFLAGS += -Werror=conversion
WFLAGS += -Werror=intrinsic-shadow
WFLAGS += -Werror=intrinsics-std
WFLAGS += -Werror=line-truncation
WFLAGS += -Wrealloc-lhs
WFLAGS += -Werror=tabs
WFLAGS += -Werror=target-lifetime
WFLAGS += -Werror=underflow
WFLAGS += -Werror=unused-but-set-variable
WFLAGS += -Werror=unused-dummy-argument
WFLAGS += -Werror=unused-variable
endif
ifneq ($(USE_PLUMED),)
USE_GSL := 2.7
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
else
LIBS += $(PLUMED_LIB)/libplumed.a
endif
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
else
LIBS += $(LIBVORI_LIB)/libvori.a
endif
endif
ifneq ($(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$(LIBXC_INC)
DFLAGS += -D__LIBXC
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
else
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
endif
ifneq ($(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
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
else
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBINT_LIB)/libint2.a
endif
endif
ifneq ($(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$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
else
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
endif
ifneq ($(USE_SIRIUS),)
USE_GSL := 2.7
HDF5_VER := 1.12.0
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath,$(SPLA_LIB) -L$(SPLA_LIB) -lspla
LIBS += -Wl,-rpath,$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
LIBS += -Wl,-rpath,$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
endif
ifneq ($(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$(COSMA_INC)
DFLAGS += -D__COSMA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
else
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
endif
endif
ifneq ($(USE_FFTW),)
USE_FFTW := $(strip $(USE_FFTW))
FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
CFLAGS += -I$(FFTW_INC)
DFLAGS += -D__FFTW3
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
else
LIBS += $(FFTW_LIB)/libfftw3_mpi.a
LIBS += $(FFTW_LIB)/libfftw3_omp.a
LIBS += $(FFTW_LIB)/libfftw3.a
endif
endif
ifneq ($(USE_SCALAPACK),)
SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
else
LIBS += $(SCALAPACK_LIB)/libscalapack.a
endif
endif
ifneq ($(USE_OPENBLAS),)
USE_OPENBLAS := $(strip $(USE_OPENBLAS))
OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
CFLAGS += -I$(OPENBLAS_INC)
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
else
LIBS += $(OPENBLAS_LIB)/libopenblas.a
endif
endif
ifneq ($(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$(GSL_INC)
DFLAGS += -D__GSL
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(GSL_LIB) -L$(GSL_LIB) -lgsl
else
LIBS += $(GSL_LIB)/libgsl.a -llapack
endif
endif
CFLAGS += $(DFLAGS)
FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
FCFLAGS += -fallow-argument-mismatch
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
LDFLAGS += $(FCFLAGS)
LIBS += -lz -ldl -lstdc++
# End