Index of /examples/chemistry/gamess

Icon  Name                    Last modified      Size  Description
[DIR] Parent Directory - [   ] gamess_job.qsub 21-Oct-2015 12:42 390 [   ] exam01.inp 21-Oct-2015 12:34 1.1K

GAMESS

The gamess executable is launched using the wrapper script 'rungms' with the following syntax:

rungms JOB VERNO NCPUS PPN

where:
JOB = name of the input file xxx.inp, give only the xxx part
VERNO = revision number of the executable --- ALWAYS SET TO 01
NCPUS = number of compute processes to be run
PPN = processors per node

Results are printed to STDOUT, and are saved to a "scratch" directory: /scratch/$USER_gamess/userscr

To run GAMESS at the command line using a single core:

scc4% module load intel/2015
scc4% module load gcc/4.9.2
scc4% module load gamess/2015-12-5-r1
scc4% rungms exam01.inp 01 1 1 > exam01.log

To submit a job that runs GAMESS on the batch system, execute the command:

scc4% qsub gamess_job.qsub

Manual for GAMESS:
http://www.msg.ameslab.gov/gamess/documentation.html