NWChem

Description

NWChem is an open source high-performance computational chemistry code actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity.
For more information, visit the NWChem Official Website.
Documentation: NWChem Doc

License Information

The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

Loading the NWChem modules

Grace Instructions:

List the versions of NWChem installed:

mla nwchem

List the required module dependencies for version:

ml spiderNWChemversion

Finally, load NWChemversion with the dependencies listed first to setup your environment to run NWChem:

mldependenciesNWChemversion

Grace Example Job file

A multinode (2 nodes), multicore (48 cores per node) example: (Updated Jun. 5, 2021)

#!/bin/bash
##NECESSARY JOB SPECIFICATIONS
#SBATCH --job-name=NWChemJob            # Sets the job name to NWChemJob
#SBATCH --time=2:00:00                  # Sets the runtime limit to 2 hr
#SBATCH --ntasks=96                     # Requests 96 cores
#SBATCH --ntasks-per-node=48            # Requests 48 cores per node
#SBATCH --mem=360G                      # Requests 360GB of memory per node
#SBATCH --error=NWChemJob.job.e%J       # Sends stderr to NWChemJob.job.e[jobID]
#SBATCH --output=NWChemJob.job.o%J      # Sends stdout to NWChemJob.job.o[jobID]<br \>
cd  $SLURM_SUBMIT_DIR                   # Change to the directory where the job was submitted from
ml purge                                                            # purge all module
ml iccifort/2019.5.281  impi/2018.5.288 NWChem/7.0.0-Python-3.7.4   # load the modules for NWChem with the dependencies listed first
mpirun nwchem NWChemJob.nw > NWChemJob.out                          # nwchem
exit                                    # exit when the job is done

To submit the job to the queue, use the following command:

[ NetID@Grace ~]$ sbatch jobscript