Difference between revisions of "GAMESS"

Latest revision as of 21:40, 20 February 2017

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
RRA account holders
SC account holders

Platforms

CIRCE cluster
RRA cluster
SC cluster

Modules

GAMESS requires the following module file to run:

apps/gamess/2012

See Modules for more information.

Running GAMESS on CIRCE/SC

The GAMESS user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

Note on CIRCE: Make sure to run your jobs from your $WORK directory!
Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

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.

#!/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.

Documentation

Home Page, User Guides, and Manuals

GAMES Home Page
- http://www.msg.chem.iastate.edu/GAMESS/
GAMESS User Manual
- http://www.msg.chem.iastate.edu/GAMESS/documentation.html

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

GAMES Examples
- /apps/gamess/2012/examples

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

@@ Line 1: / Line 1: @@
 == 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.
+''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.
-* [http://www.msg.chem.iastate.edu/GAMESS/ GAMESS Home Page]
+{{AppStandardHeader|2012|gamess}}
-== Version ==
+{{AppRunningOnAll}}
-*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:
-*<code>apps/gamess/2012</code>
-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 [[GAMESS#Additional Documentation | Additional Documentation]] section for a link to the guide, which provides more information about GAMESS input files and options.
+*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.
@@ Line 42: / Line 22: @@
 #SBATCH --time=01:00:00
-#### Slurm 2 node, 4 cores per node GAMESS test for 1 hour
+#### SLURM 2 node, 4 cores per node GAMESS test for 1 hour
 module purge
@@ Line 48: / Line 28: @@
 rungms_slurm file.inp </pre>
+&nbsp;<br>
 Next, you can change to your job’s directory, and run the sbatch command to submit the job:
@@ Line 57: / Line 38: @@
 **'''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 ===
+{{Documentation}}
+* GAMES Home Page
-The following folder contains input parameters for standard GAMESS tests:
+**http://www.msg.chem.iastate.edu/GAMESS/
+* GAMESS User Manual
-* /apps/gamess/2012/examples
+**http://www.msg.chem.iastate.edu/GAMESS/documentation.html
-=== Additional Documentation ===
+{{BKETOR}}
-* GAMESS Documentation
+*GAMES Examples
-**[http://www.msg.chem.iastate.edu/GAMESS/documentation.html http://www.msg.chem.iastate.edu/GAMESS/documentation.html]
+**/apps/gamess/2012/examples
-{{MoreInformation}}
+{{AppStandardFooter}}
-{{ReportingBugs}}