===== NWCHEM 6.1 =====
Instructions to generate a runable executable:
- a tiny modification is required in 'src/tools/GNUmakefile': change lines 355 through 362 from ifneq ($(BLAS_LIB),)
ifeq ($(BLAS_SIZE),4)
MAYBE_BLAS = --with-blas4="$(strip $(BLAS_LIB))"
else
MAYBE_BLAS = --with-blas8="$(strip $(BLAS_LIB))"
endif
endif
to:ifneq ($(BLAS_LIB),)
ifeq ($(BLAS_SIZE),4)
MAYBE_BLAS = --with-blas4="$(strip $(BLAS_LIB))"
else
MAYBE_BLAS = --with-blas8="$(strip $(BLAS_LIB))"
endif
else
MAYBE_BLAS = --without-blas
endif
- The following environment variables should be set:setenv NWCHEM_TOP /path/to/nwchem-6.1
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv TCGRSH /usr/bin/ssh
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /opt/intel/impi/4.0.3.008
setenv MPI_LIB $MPI_LOC/lib64
setenv LIBMPI "-lmpi -lmpich"
setenv MPI_INCLUDE $MPI_LOC/include64
setenv ARMCI_NETWORK OPENIB
setenv MSG_COMMS MPI
setenv IB_HOME /usr
setenv IB_INCLUDE $IB_HOME/include/infiniband
setenv IB_LIB $IB_HOME/lib64
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
- thencd src; make nwchem_config; make FC=mpiifort CC=mpiicc
===== NWCHEM 6.3 =====
To build nwchem-6.3.revision2 with BLAS, LAPACK, ScaLAPACK from Intel MKL with Intel MPI use:
$ mpi-selector --set impi_intel-4.1.2.040
Afterwards logout and login. Then
$ cat env.sh
export NWCHEM_TOP=`pwd`
export LARGE_FILES=TRUE
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_HOME=$I_MPI_ROOT
export MPI_LOC=$I_MPI_ROOT
export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
export MPI_LIB=$I_MPI_ROOT/lib64
export MPI_INCLUDE=$I_MPI_ROOT/include64
export MKL_INCLUDE=$MKLROOT/include
export USE_SCALAPACK=y
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm"
export LAPACK_LIB="-mkl"
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
export FOPTIMIZE="-O3 -msse2 -no-prec-div -funroll-loops -unroll-aggressive"
export ARMCI_NETWORK=MELLANOX
export MSG_COMMS=MPI
export USE_64TO32=y
export MPIF77=mpiifort
export MPICC=mpiicc
export FC=ifort
export CC=icc
export CXX=icpc
Then $ source env.sh
To compile run cd $NWCHEM_TOP/src
make nwchem_config
make 64_to_32 >& make.log
make >& make.log