GAMESS(v2020.2) is available at SQUID.
Basic use
GAMESS commands can be used by reading the environment setting file with the following command.
$ module load BaseApp
$ module load GAMESS/v2020.2
Please execute by batch job. An example job script is as follows.
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#!/bin/bash #PBS -q SQUID #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -l cpunum_job=12 #PBS -b 2 #PBS -T intmpi #PBS -v SCR=[scratch directory path] #PBS -v USERSCR=[scratch directory path] module load BaseApp module load GAMESS/v2020.2 cd $PBS_O_WORKDIR rungms input.inp 00 24 12 |
In this job script, 24 processes (12 processes per node) are executed in parallel. The argument of the "rungms" command is as follows.
| input.inp | File name of the input file. |
| 00 | The version of GAMESS. Fix with "00". |
| 24 | Total number of parallel processes. In this case, 24 processes are executed in parallel. |
| 12 | The number of processes per node. In this case, there are 12 parallel processes per node. |
"#PBS -v SCR=" and "#PBS -v USERSCR=" specify the output destination of the scratch file that is output during the calculation. If omitted, the output is shown below.
/sqfs/work/[group name]/[user name]/scr
Please see below for other options for job scripts and how to submit job scripts.
jobscript options submit a jobscript
