GAMESS(General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package. The current version available in our systems is 5 Dec 2014 version.

To run GAMESS:

• Create one subfolder (scr) in your home directory

• Create one subfolder in /hpctmp2/scr with your userid as the folder name: /hpctmp2/scr/<userid>.

• Create one subfolder in /hpctmp2 and transfer your input files there. This will be served as your working directory.

• Create a script file in your working directory using the foloowing template:

#!/bin/sh
#BSUB -o myjob.eo
#BSUB -q parallel
#BSUB -J myjob

rungms myjob.inp 00 12 > myjob.out

• Submit your jobs using command: bsub < runscript

• CGamess is scompiled to run with MPI libraries in shared memory mode. For jobs submitted to “parallel” queue, please use 12 as the number of processors. For jobs submitted to “parallel8” queue, please set the number of processors to 8.

• For jobs running less than 24 hours, you can submit them to the “short” queue with the number of processors set as 12