GAMESS(v2020.2) is available at SQUID.
GAMESS commands can be used by reading the environment setting file with the following command.
$ module load BaseApp/2021
$ module load GAMESS/v2020.2
Please execute by batch job. An example job script is as follows.
#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/2021
module load GAMESS/v2020.2
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