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Linux-x86-64-gfortran.psmp
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Linux-x86-64-gfortran.psmp
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# Tested with: GFortran 8.3.0, MPICH 3.3, ScaLAPACK 6819b24, OpenBLAS 0.3.17,
# FFTW 3.3.9, LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
# PLUMED 2.7.2, SPGLIB 1.16.2, LIBVORI 210412, GSL 2.7,
# LIBXSMM 1.16.2, SIRIUS 7.2.7, COSMA 2.5.1
# Author: Matthias Krack ([email protected], PSI, September 2021)
CC = mpicc
FC = mpif90
LD = mpif90
AR = ar -r
include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
BLAS_INC = $(GNU_PATH)/OpenBLAS/0.3.17/include
BLAS_LIB = $(GNU_PATH)/OpenBLAS/0.3.17/lib
COSMA_INC = $(GNU_PATH)/COSMA/2.5.1/include
COSMA_LIB = $(GNU_PATH)/COSMA/2.5.1/lib
ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
FFTW_INC = $(GNU_PATH)/fftw/3.3.9/include
FFTW_LIB = $(GNU_PATH)/fftw/3.3.9/lib
GSL_INC = $(GNU_PATH)/gsl/2.7/include
GSL_LIB = $(GNU_PATH)/gsl/2.7/lib
LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-6/include
LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.6/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.6/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib
SIRIUS_INC = $(GNU_PATH)/sirius/7.2.7/include
SIRIUS_LIB = $(GNU_PATH)/sirius/7.2.7/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib
CFLAGS = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native
DFLAGS = -D__COSMA
DFLAGS += -D__ELPA
DFLAGS += -D__FFTW3
DFLAGS += -D__GSL
DFLAGS += -D__LIBINT
DFLAGS += -D__LIBVORI
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__PLUMED2
DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__SIRIUS
#DFLAGS += -D__CHECK_DIAG
FCFLAGS = $(CFLAGS) $(DFLAGS)
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
FCFLAGS += -I$(BLAS_INC)
FCFLAGS += -I$(COSMA_INC)
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(FFTW_INC)
FCFLAGS += -I$(GSL_INC)
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
FCFLAGS += -I$(SIRIUS_INC)
FCFLAGS += -I$(SPGLIB_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = $(PLUMED_DEPENDENCIES)
LIBS += $(ELPA_LIB)/libelpa_openmp.a
LIBS += $(LIBVORI_LIB)/libvori.a
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
# Only needed for SIRIUS
LIBS += ${SIRIUS_LIB}/libsirius.a
LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
# Only needed for 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
#
LIBS += $(FFTW_LIB)/libfftw3_omp.a
LIBS += $(FFTW_LIB)/libfftw3.a
LIBS += $(MPI_LIBRARY_PATH)/libscalapack.a
LIBS += $(BLAS_LIB)/libopenblas.a
LIBS += $(GSL_LIB)/libgsl.a $(GSL_LIB)/libgslcblas.a
LIBS += $(LIBPATH)/libz.a
LIBS += -ldl
LIBS += -lstdc++