Difference between revisions of "GAMESS"
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=== Additional Documentation === | === Additional Documentation === | ||
* GAMESS Documentation | * GAMESS Documentation | ||
**[http://www.msg.chem.iastate.edu/GAMESS/documentation.html http://www.msg.chem.iastate.edu/GAMESS/documentation.html] | **[http://www.msg.chem.iastate.edu/GAMESS/documentation.html http://www.msg.chem.iastate.edu/GAMESS/documentation.html] |
Revision as of 15:12, 27 June 2016
Description
From: The GAMESS website: GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.
Version
- 2012
Authorized Users
- CIRCE account holders
Platforms
- CIRCE cluster
Running GAMESS on CIRCE
Required Modules
GAMESS requires the following module file and some prerequisites to run:
apps/gamess/2012
To run GAMESS on the cluster, ensure that you use ‘module add’ prior to using any GAMESS commands. See Modules for more information.
Submitting a Job
- The script below (for testing, call it “GAMESS-test.sh”) can be copied into your job directory (the folder with your input files and database files) and modified so that you can submit batch processes to the queue. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary. Please refer to the Additional Documentation section for a link to the guide, which provides more information about GAMESS input files and options.
#!/bin/bash # #SBATCH --comment=GAMESS-test #SBATCH --nodes=2 #SBATCH --ntasks-per-node=4 #SBATCH --job-name=GAMESS-Test #SBATCH --output=output.%j.GAMESS-Test #SBATCH --time=01:00:00 #### Slurm 2 node, 4 cores per node GAMESS test for 1 hour module purge module load apps/gamess/2012 rungms_slurm file.inp
Next, you can change to your job’s directory, and run the sbatch command to submit the job:
[user@login0 ~]$ cd my/jobdir [user@login0 jobdir]$ sbatch ./GAMESS-test.sh
- You can view the status of your job with the “squeue -u <username>” command
- NOTE: For GAMESS jobs, you must specify the number of nodes (—nodes) and tasks per node (—ntasks-per-node). You can use any number of nodes, but the tasks per node value must be a multiple of 2.
Benchmarks and Tests
The following folder contains input parameters for standard GAMESS tests:
- /apps/gamess/2012/examples
Additional Documentation
- GAMESS Documentation
More Job Information
See the following for more detailed job submission information:
Reporting Bugs
Report bugs with GAMESS to the IT Help Desk: rc-help@usf.edu