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Copy pathLinux-x86-64-intel-regtest.popt
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Linux-x86-64-intel-regtest.popt
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# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel MPI, MKL, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack ([email protected], PSI, February 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)/include/elpa-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
LIBINT_INC = $(INTEL_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.9/lib
CC = mpicc
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__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CFLAGS = $(DFLAGS) -O2
FCFLAGS = $(DFLAGS) -O2
FCFLAGS += -fpp -free -funroll-loops
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${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.a -lstdc++
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
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libderiv.a $(LIBINT_LIB)/libint.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.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)) $<