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Darwin-gnu-arm64.psmp
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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 13.2.0, OpenMPI 4.1.5,,
# ScaLAPACK 2.2.1, OpenBLAS 0.3.25,
# FFTW 3.3.10, HDF5 1.14.2,
# LIBINT 2.6.0, LIBXC 6.2.2,
# SPGLIB 1.16.2, PLUMED 2.9.0,
# LIBVORI 220621, GSL 2.7.1,
# COSMA 2.6.6, SIRIUS 7.5.2,
# LIBGRPP 20231215
# on an Apple M1 (macOS 14.2.1 Sonoma)
#
# Usage: Source this arch file and then run make as instructed.
# Ensure the links in /usr/local/bin to the lastest gcc version
# and "brew unlink openmpi" (or mpich) if installed.
#
# Last update: 15.01.2024
#
# \
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 "${mpi_implementation}" ]] && mpi_implementation="openmpi"; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
if $(command -v brew >/dev/null 2>&1); then \
brew install cmake; \
brew install coreutils; \
brew install fftw; \
brew install gcc; \
brew install gsed; \
brew install gsl; \
brew install hdf5; \
brew install libxc; \
brew install openblas; \
brew install pkg-config; \
brew install wget; \
else \
echo "ERROR: Homebrew installation not found"; \
echo ' Run: /bin/bash -c "$(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=$(brew --prefix cmake) --with-elpa=no --with-fftw=$(brew --prefix fftw) --with-gcc=system \
--with-gsl=$(brew --prefix gsl) --with-hdf5=$(brew --prefix hdf5) --with-libxc=$(brew --prefix libxc) \
--with-libxsmm=no --with-openblas=$(brew --prefix openblas) --with-${mpi_implementation} \
--with-pexsi=no --with-quip=no; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${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 ${PWD}/tools/toolchain/install/setup"; \
echo; \
return
# Set options
DO_CHECKS := no
TARGET_CPU := native
USE_COSMA := 2.6.6
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_PLUMED := 2.9.0
USE_SCALAPACK := 2.2.1
USE_SIRIUS := 7.5.2
USE_SPGLIB := 1.16.2
LMAX := 5
MAX_CONTR := 4
CC := mpicc
FC := mpifort
LD := mpifort
AR := ar -r -s
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__ACCELERATE
DFLAGS += -D__HAS_IEEE_EXCEPTIONS
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
DFLAGS += -D__NO_STATM_ACCESS
INSTALL_PATH := $(PWD)/tools/toolchain/install
# Settings for regression testing
ifeq ($(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
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
LIBXC_HOME := $(shell brew --prefix libxc)
CFLAGS += -I$(LIBXC_HOME)/include
DFLAGS += -D__LIBXC
LIBS += -Wl,-rpath,$(LIBXC_HOME)/lib -L$(LIBXC_HOME)/lib -lxcf03 -lxc
ifneq ($(USE_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(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_SIRIUS),)
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
USE_SIRIUS := $(strip $(USE_SIRIUS))
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__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
HDF5_HOME := $(shell brew --prefix hdf5)
CFLAGS += -I$(HDF5_HOME)/include
DFLAGS += -D__HDF5
LIBS += $(HDF5_HOME)/lib/libhdf5_fortran.a
LIBS += $(HDF5_HOME)/lib/libhdf5_hl.a
LIBS += $(HDF5_HOME)/lib/libhdf5.a
LIBS += $(shell brew --prefix libaec)/lib/libsz.a
ifneq ($(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.a
endif
FFTW_HOME := $(shell brew --prefix fftw)
CFLAGS += -I$(FFTW_HOME)/include
DFLAGS += -D__FFTW3
LIBS += $(FFTW_HOME)/lib/libfftw3_mpi.a
LIBS += $(FFTW_HOME)/lib/libfftw3_omp.a
LIBS += $(FFTW_HOME)/lib/libfftw3.a
USE_SCALAPACK := $(strip $(USE_SCALAPACK))
LIBS += $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib/libscalapack.a
GSL_HOME := $(shell brew --prefix gsl)
CFLAGS += -I$(GSL_HOME)/include
DFLAGS += -D__GSL
LIBS += $(GSL_HOME)/lib/libgsl.a
OPENBLAS_HOME := $(shell brew --prefix openblas)
CFLAGS += -I$(OPENBLAS_HOME)/include
LIBS += $(OPENBLAS_HOME)/lib/libopenblas.a
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