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NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.

How to access NWChem

NERSC uses modules to manage access to software. To use the default version of NWChem, type:

% module load nwchem

To see where the nwchem executables reside (the bin directory) and what environment variables it defines:

% module show nwchem

For example, on Edison:

% module avail nwchem
----------------------------------- /usr/common/usg/Modules/modulefiles -------------------------------
nwchem/6.1.1 nwchem/6.3 nwchem/6.3.r25564 nwchem/6.5(default)

To see what environment variables the default nwchem module, nwchem/6.5, defines, do 


% module show nwchem
module-whatis NWChem is a parallel computational chemistry package
setenv NWCHEM_BASIS_LIBRARY /usr/common/usg/nwchem/6.5/data/libraries/
prepend-path PATH /usr/common/usg/nwchem/6.5/bin

How to Use NWChem on Edison and Cori

There are two ways of running NWChem, submitting a batch job, or running interactively in an interactive batch session. A sample batch script to run NWChem on Edison and Cori is shown below:

#!/bin/bash -l
#SBATCH -J test_nwchem
#SBATCH -p debug
#SBATCH -t 30:00
#SBATCH -o test_nwchem.o%j

module load nwchem

#for Edison which has 24 cores per node
srun -n 48 nwchem test1.nw >& test1.out

##for Cori which has 32 cores per node:
#srun -n 64 nwchem test1.nw >& test1.out

Then submit the job script using the sbatch command, e.g., assume the job script name is test_nwchem.slurm,

% sbatch test_nwchem.slurm

2) To request an interactive batch session, issue a command (e.g., requesting 2 nodes):

% salloc -N 2 -p debug -t 30:00

when a new batch session prompts, issue the following commands:

%  module load nwchem 
% srun -n 48 nwchem test1.nw # on Edison


%  srun -n 64 nwchem test1.nw     # on Cori


NWChem was developed by the High-Performance Computational Chemistry group in the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

NWChem User Manual


PackagePlatformCategoryVersionModuleInstall DateDate Made Default
NWChem cori applications/ chemistry 6.6 nwchem/6.6 2016-06-29
NWChem cori applications/ chemistry r28711 nwchem-knl/r28711 2016-10-30 2016-10-30
NWChem edison_cle5 applications/ chemistry 6.1.1 nwchem/6.1.1 2013-03-22 2013-04-17
NWChem edison_cle5 applications/ chemistry 6.3 nwchem/6.3 2013-08-31 2013-08-31
NWChem edison_cle5 applications/ chemistry 6.3.r25564 nwchem/6.3.r25564 2014-07-03
NWChem edison_cle5 applications/ chemistry 6.5 nwchem/6.5 2014-11-09
NWChem edison_cle5 applications/ chemistry 6.6 nwchem/6.6 2016-05-02