NWCHEM

A. Description

NWChem is open source highly scalable high-performance electronic structure computational package for computer simulation of molecular systems, biomolecules, nanostructures, and solid-state systems. It incorporates classical molecular dynamics, Hartree-Fock, Density Functional Theory methods, and a wide range of post-Hartree-Fock methods including Moeller-Plesset and Coupled Cluster techniques for the treatment of electron correlation. See NWChem home page www.nwchem-sw.org for additional information.

B. How to obtain NWCHEM

NWCHEM is distributed under the terms of the Educational Community License (ECL 2.0). See instructions for obtaining the code. The instrunctions in the section below are for NWchem-6.6 (http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.gz). 

C. How to build NWCHEM

Blue Waters does not provide precompiled NWCHEM binaries. The users are expected to obtain their own copy of the code and install it for the personal use. 

C.1 Building CPU version under GNU environment

cd $HOME

# download Nwchem 6.6 source code using the link in section B above, or:

wget -O Nwchem-6.6.revision27746-src.2015-10-20.tar.gz  http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.gz

tar zxvf Nwchem-6.6.revision27746-src.2015-10-20.tar.gz

# cd to "head" of install

cd $HOME/nwchem-6.6 

#revert to pevious PE for GNU

module unload PrgEnv-cray/5.2.82 

module load PrgEnv-gnu/5.2.82-gcc.4.9.3

module add craype-hugepages8M

# specify your favourite modules

export NWCHEM_MODULES="nwdft nwpw driver stepper mp2_grad rimp2 ccsd property hessian vib tce"

# set env vars

export NWCHEM_TOP=`pwd`

export NWCHEM_MODULES="nwdft nwpw driver stepper mp2_grad rimp2 ccsd property hessian vib tce"

export FC=ftn

export CC=cc

export MSG_COMMS=MPI

export TARGET=LINUX64

export NWCHEM_TARGET=LINUX64

export ARMCI_NETWORK=MPI-PR

export HAS_BLAS=yes

export BLAS_OPT=''

export LIBMPI=''

export USE_MPI=y

export USE_MPIF=y

export USE_MPIF4=y

export USE_64TO32=y

export MA_USE_ARMCI_MEM=y

export BLAS_SIZE=4

export LAPACK_SIZE=4

export SCALAPACK_SIZE=4

export SCALAPACK=-lsci_gnu

export BLASOPT=-lsci_gnu

export GA_DIR=ga-5-4

export USE_NOFSCHECK=TRUE

export USE_NOIO=TRUE

 

# build NWChem

cd $NWCHEM_TOP/src

# do this one only once, othewise it will break the code. do not do it when recompiling already converted code.

make 64_to_32

# build header

make nwchem_config

# build binary

make FC=ftn GA_DIR=ga-5-4

Successful compilation will create static executable: $HOME/nwchem-6.6/bin/LINUX64/nwchem.

 

# go back up to install location

cd ../..

# get test input file input.nw. 

wget https://bluewaters.ncsa.illinois.edu/liferay-content/image-gallery/content/input.nw

# submit interactive job 

qsub -q debug -I -l nodes=10:ppn=32:xe -l walltime=00:30:00

Now wait for job to start

# once job starts

module unload PrgEnv-cray/5.2.82

module load PrgEnv-gnu/5.2.82-gcc.4.9.3

module load craype-hugepages8M

 

# cd to where test case is

cd $PBS_O_WORKDIR/

aprun -n160 -N16 -d 2 ./nwchem-6.6/bin/LINUX64/nwchem input.nw > output.nw

 

# check for results

grep " Total CCSD energy" output.nw

output.nw: Total CCSD energy:           -541.280804058835315