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Linux-x86-64-intel-regtest.psmp
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Linux-x86-64-intel-regtest.psmp
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# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.1.3.304 Build 20200925
# Intel MPI, MKL, LIBINT 2.6.0, LIBXC 5.1.0, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
# LIBVORI 201229
# Author: Matthias Krack ([email protected], PSI, January 2021)
CC = mpiicc
FC = mpiifort
LD = mpiifort
AR = ar -r
include $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
ELPA_VER = 2020.11.001
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
LIBINT_INC = $(INTEL_PATH)/libint/2.6.0-lmax-4/include
LIBINT_LIB = $(INTEL_PATH)/libint/2.6.0-lmax-4/lib
LIBVORI_LIB = $(INTEL_PATH)/libvori/201229/lib
LIBXC_INC = $(INTEL_PATH)/libxc/5.1.0/include
LIBXC_LIB = $(INTEL_PATH)/libxc/5.1.0/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.16.1/lib
SPGLIB_INC = $(INTEL_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(INTEL_PATH)/spglib/1.16.0/lib
CFLAGS = -O2 -fopenmp -fp-model precise -funroll-loops -g -traceback -xHost
DFLAGS = -D__ELPA
DFLAGS += -D__FFTW3
DFLAGS += -D__GSL
DFLAGS += -D__LIBINT
DFLAGS += -D__LIBVORI
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MAX_CONTR=4
DFLAGS += -D__MKL
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__PLUMED2
DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__CHECK_DIAG
FCFLAGS = $(CFLAGS) $(DFLAGS)
FCFLAGS += -diag-disable=8291
FCFLAGS += -diag-disable=8293
FCFLAGS += -fpp
FCFLAGS += -free
FCFLAGS += -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
FCFLAGS += -I$(SPGLIB_INC)
LDFLAGS = $(FCFLAGS) -static-intel -static_mpi
LDFLAGS_C = -nofor_main
MKL_LIB = $(MKLROOT)/lib/intel64
LIBS = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
LIBS += $(ELPA_LIB)/libelpa_openmp.a
LIBS += $(LIBVORI_LIB)/libvori.a
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a
LIBS += -Wl,--start-group
LIBS += $(MKL_LIB)/libmkl_intel_lp64.a
LIBS += $(MKL_LIB)/libmkl_sequential.a
LIBS += $(MKL_LIB)/libmkl_core.a
LIBS += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
LIBS += -Wl,--end-group
LIBS += $(GCC_LIBRARY_DIR)/libstdc++.a
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<