cc_staff
653
edits
GAMESS-US: Difference between revisions
Jump to navigation
Jump to search
→Running GAMESS
No edit summary |
|||
| Line 7: | Line 7: | ||
== 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= | ||
| Line 19: | Line 27: | ||
module load gamess-us/20170420-R1 | module load gamess-us/20170420-R1 | ||
rungms | rungms name.inp &> name.out | ||
}} | }} | ||
== References == | == References == | ||
<references /> | <references /> | ||