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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 19.0.3.199 Build 20190206
# Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.13, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019)
include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
ELPA_VER = 2017.05.003
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
LIBINT_INC = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
LIBINT_LIB = $(INTEL_PATH)/libint/2.5.0-lmax-4/lib
LIBXC_INC = $(INTEL_PATH)/libxc/4.3.4/include
LIBXC_LIB = $(INTEL_PATH)/libxc/4.3.4/lib
LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.13/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.13/lib
CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CFLAGS = $(DFLAGS) -O2 -fopenmp -xHost
FCFLAGS = $(CFLAGS)
FCFLAGS += -fpp -fp-model precise -free -funroll-loops
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
LDFLAGS = $(FCFLAGS) -static-intel -static_mpi
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
LIBS += $(ELPA_LIB)/libelpa_openmp.a -lstdc++
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group
# 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)) $<