MakeFile

Cp2k on Antares

#module load openmpi/1.4.2_intel-12.0
#module load intel-composerxe/12.0
#module load fftw/intel-10.1.015

INTEL_MKL =/opt/intel/12.0/composerxe//mkl/
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64


CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
LIBS = -L$(INTEL_LIB) -I/opt/fftw-3.2.1/intel_10.1.015/lib/libfftw3.a -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
    $(FC) -c $(FCFLAGS2) $<

Cp2k on lbm server (updalpe1pc5)

INTEL_MKL =/programs/INTEL/mkl/
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64


CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)

LIBS = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

#LIBS     = $(INTEL_LIB)/libscalapack.a \
#           $(INTEL_LIB)/libblacs_init.a \
#           $(INTEL_LIB)/libblacs.a \
#           $(INTEL_LIB)/libacml.a\
#           $(INTEL_LIB)/libacml_mv.a \
#           $(INTEL_LIB)/libfftw3.a

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
    $(FC) -c $(FCFLAGS2) $<
 

NWCHEM Server :

export NWCHEM_TOP=/home/melvin/nwchem-5.1.1/   (installation path)
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/usr/local/
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-L $MPI_LIB -lmpi -lopen-pal -lopen-rte -lmpi_f90 -lmpi_f77"
export MPI_INCLUDE=$MPI_LOC/include
# export ARMCI_NETWORK=OPENIB (if you using IB)
export LARGE_FILES
export NWCHEM_MODULES=all
export FC=ifort
export CC=icc