GAMESS-US: Difference between revisions
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(Created page with "{{Draft}} Category:Software The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. == Running GAMESS-US...") |
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module load gamess-us/20170420-R1 | module load gamess-us/20170420-R1 | ||
rungms | rungms methanol_B3LYP_631Gd.inp &> methanol_B3LYP_631Gd.out | ||
}} | }} | ||
Revision as of 12:20, 8 March 2018
This article is a draft
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) is a general ab initio quantum chemistry package.
Running GAMESS-US
File : gamess-us_job.sh
#!/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 methanol_B3LYP_631Gd.inp &> methanol_B3LYP_631Gd.out