NWCHEM-pcluster

Category

Chemistry

Program On

pcluster

Version

4.7

Author / Distributor

Developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

Description

Developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

Running Program

Use the command nwchemsub to submit a NWchem job to the batch queue. Usage

pcluster> nwchemsub nprocs nhours parameter_file

where nprocs is the number of processors, nhours is the maximum runtime in hours per processor, and parameter_file is the name of your input parameter file.

Note

• Maximum allowed number of processors per job is 32.
• Maximum cputime per processor for a 1 processor job is 240 hours.
• Maximum cputime per processor for a 2 to 8 processor job is 96 hours.
• Maximum cputime per processor for a 9 to 32 processor job is 24 hours.

For example, to submit a job using 4 processors, using a maximum of 24 hours of cputime per processor, and a parameter file called test.nw, type:

pcluster> nwchemsub 4 24 test.nw

The standard output of the job will be saved into a file called test.nw.output in the example above.

Type nwchemsub at your pcluster login prompt to get more information about the maximum number of processors and cputime that you can request per job.

Documentation

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

Installation

Compiled with the IBM compilers, using MPI (not the default TCGMSG).

Installed in /usr/local/nwchem/

System

Unix (AIX)