GAMESS-US: Difference between revisions
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== Running GAMESS == | == Running GAMESS == | ||
Our Clusters are using the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. | |||
First step is to prepare a GAMESS input file containing the molecular geometry and run parameters. | |||
Please refer to the GAMESS Documentation<ref name="gamess-docs">GAMESS Documentation: http://www.msg.ameslab.gov/gamess/documentation.html</ref> | |||
and particularly Chapter 2 "Input Description"<ref name="gamess-input">GAMESS: Input Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf</ref> for a description the file format and all available keywords. | |||
Besides your input file (in our example name.inp), you have to prepare a job script to define the compute resources for the job; both input file and job script must be in the same directory. | |||
{{File | {{File | ||
|name= | |name=gamess_job.sh | ||
|lang="sh" | |lang="sh" | ||
|contents= | |contents= | ||
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module load gamess-us/20170420-R1 | module load gamess-us/20170420-R1 | ||
rungms | rungms name.inp &> name.out | ||
}} | }} | ||
== References == | == References == | ||
<references /> | <references /> | ||
Revision as of 12:53, 8 March 2018
This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.
The General Atomic and Molecular Electronic Structure System (GAMESS)[1] is a general ab initio quantum chemistry package.
Running GAMESS
Our Clusters are using the Slurm scheduler; for details about submitting jobs, see Running jobs.
First step is to prepare a GAMESS input file containing the molecular geometry and run parameters. Please refer to the GAMESS Documentation[2] and particularly Chapter 2 "Input Description"[3] for a description the file format and all available keywords.
Besides your input file (in our example name.inp), you have to prepare a job script to define the compute resources for the job; both input file and job script must be in the same directory.
#!/bin/bash
#SBATCH --cpus-per-task=2 # Number of CPUs
#SBATCH --mem-per-cpu=2000M # memory per CPU in MB
#SBATCH --time=0-00:30 # time (DD-HH:MM)
module load gamess-us/20170420-R1
rungms name.inp &> name.out
References
- ↑ GAMESS-US Homepage: http://www.msg.ameslab.gov/gamess/
- ↑ GAMESS Documentation: http://www.msg.ameslab.gov/gamess/documentation.html
- ↑ GAMESS: Input Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf