SW:Zebulon

Zebulon

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 Zebulon modules

Grace Instructions:

List the versions of Zebulon installed:

mla zebulon

Load a specific ZebulonVersion to setup your environment to run Zebulon:

ml ZebulonVersion

Grace Example Job file

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

#!/bin/bash
##NECESSARY JOB SPECIFICATIONS
#SBATCH --job-name=ZebulonJob           # Sets the job name to ZebulonJob
#SBATCH --time=2:00:00                  # Sets the runtime limit to 2 hr
#SBATCH --ntasks=48                     # Requests 48 cores
#SBATCH --ntasks-per-node=48            # Requests 48 cores per node
#SBATCH --mem=360G                      # Requests 360GB of memory per node
#SBATCH --error=ZebulonJob.job.e%J      # Sends stderr to ZebulonJob.job.e[jobID]
#SBATCH --output=ZebulonJob.job.o%J     # Sends stdout to ZebulonJob.job.o[jobID]

cd  $SLURM_SUBMIT_DIR                   # Change to the directory where the job was submitted from

ml purge                                                            # purge all module

ml ZEBULON/z904                                                     # load the modules for ZEBULON/z904 

ml list                                                             # list the modules loaded 

export OMP_NUM_THREADS = $SLURM_NPROCS                              # set OMP_NUM_THREADS to the number of cores requested above 

Zrun -smp $SLURM_NPROCS calcul.inp > calcul.out                     # zrun

exit                                                                # exit when the job is done 

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

[ NetID@Grace ~]$ sbatch jobscript