NWChem
Last Modified: 07/27 9:41
Description
From the NWChem home page: NWChem is a computational chemistry package that is 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. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Version
- 5.1.1
Authorized Users
- circe account holders
Platforms
- circe cluster
Modules
NWChem requires the following module file to run:
- apps/nwchem/5.1.1
See Modules for more information.
- NOTE: This module MUST be loaded persistently in order for the application to run. Use
[user@host ~]$ module initadd apps/nwchem/5.1.1
in order to properly execute NWChem
Submitting a Job
Make sure you have defined your library and data paths in your ~/.nwchemrc file. You can use the one provided on CIRCE by running
[user@host ~]$ ln -s /opt/apps/nwchem/5.1.1/nwchemrc ~/.nwchemrc
NWChem on CIRCE runs only on InfiniBand hosts. Use the following submit script to run NWChem:
#$ -N <job_name> #$ -pe ompi* <#_of_processors> #$ -l h_rt=HH:MM:SS,i_ib=true #$ -cwd #$ -j y #$ -o output.$JOB_ID sge_mpirun nwchem <input_file>
More Job Information
See the following for more detailed job submission information:
Reporting Bugs
Report bugs to the IT Help Desk: mailto:help@usf.edu
