GAMESS Usage on legion
Before using GAMESS on legion you must include /usr/local/gamess in your PATH.
GAMESS is invoked on Unix systems with the rungms command. This is invoked in
your PBS script using
where the jobname parameter assumes an extension of .inp on
the job file and this extension should NOT be included in the command line.
There are two ways of running gamess:
- serially - jobs submitted to the serial queue will
run as a single cpu job.
- in parallel - jobs submitted to the exclusive queue will run on
as many nodes as requested. Note that GAMESS parallel jobs will only show
speedup for some types of calculation. Users are advised to do some comparison
runs to determine if they will benefit.
