GAMESS(v2024.2.1) is available at OCTOPUS.
Basic use
GAMESS commands can be used by reading the environment setting file with the following command.
$ module load BaseApp
$ module load GAMESS/v2024.2.1
Please execute by batch job. An example job script is as follows.
|
1 2 3 4 5 6 7 8 9 10 11 12 13 |
#!/bin/bash #PBS -q OCT #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -l cpunum_job=12 #PBS -b 2 #PBS -T intmpi module load BaseApp module load GAMESS/v2024.2.1 cd $PBS_O_WORKDIR export SCR=$PBS_O_WORKDIR # scratch directory path export USERSCR=$PBS_O_WORKDIR # scratch directory path 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. |
Please see below for other options for job scripts and how to submit job scripts.
jobscript options submit a jobscript
