How to run and install NWChem

[shainer]

Download NWChem 6.0 at: http://www.nwchem-sw.org

Building NWChem
Extract NWChem
% tar xvfz Nwchem-6.0.tar.gz

Environment Variables for using Intel compilers
Prior to compiling the NWChem software, some of the environmental variables are needed to be set first.
export NWCHEM_TOP=~/nwchem/nwchem-6.0
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export IB_HOME=/usr
export IB_INCLUDE=$IB_HOME/include
export IB_LIB=$IB_HOME/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"
export ARMCI_NETWORK=OPENIB
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/application/intel/impi/lib64
export NWCHEM_MODULES=all
export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"

For more information on building NWChem with different compilers, you can visit this this Argonne wiki page:
https://wiki.alcf.anl.gov/index.php/NWChem

[shainer]

More info:

Environment variables for using Intel MPI 4
export MPI_HOME=/application/intel/impi
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI='-lmpigf -lmpigi -lmpi_ilp64 -lmpi'

Environment variables for using MVAPICH2-1.5
export MPI_HOME=/application/mvapich2-1.5.1p1-intel
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI='-lmpich -lrdmacm -libverbs'

Environment variables for using Platform MPI 7.1
export MPI_HOME=/opt/platform_mpi
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib/linux_amd64
export MPI_INCLUDE=$MPI_LOC/include/64
export LIBMPI='-lmpi'

Compiling NWChem using Intel Compilers
% cd $NWCHEM_TOP/src
% make nwchem_config
% make CC=/opt/intel/Compiler/11.1/073/bin/intel64/icc FC=/opt/intel/Compiler/11.1/073/bin/intel64/ifort


Running NWChem
Benchmarks:
- siosi6: LDA calculations of 3 zeolite fragments (347,1687,3554) (Si28O67H30)
- h2o7: MP2 gradient calculation of molecule (H2O7)



Running with Intel MPI
% mpdboot -r ssh -f ~/mpd.hosts.ib.14 -n 14
% mpiexec -np 168 -IB path_to/nwchem path_to/siosi6.nw
%mpdallexit

Running with MVAPICH2 MPI
%mpdboot -r ssh -n $host -f ~/hostfile-node14
%mpiexec -machinefile ~/machinefile.14 -np 168 path_to/nwchem path_to/siosi6.nw
% mpdallexit

Running with Platform MPI
% mpirun -np 168 -IBV -cpu_bind -prot -hostfile ~ /hostfile-ib14 path_to/siosi6.nw