General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package. GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB and MCSCF, with CI and MP2 energy corrections available for some of these.
Programs can be submitted to a queue using PBS script such as the template runscript for GAMESS on Itasca below. Be sure to replace YOURSCRATCH with a path to a directory that you own. The rungms syntax is
rungms [input] [num procs] [num nodes] [/path/to/scratchdir]
#!/bin/bash -l # #PBS -m e #PBS -l nodes=4:ppn=8 #PBS -l walltime=4:00:00 #PBS -l pmem=1500mb mkdir ~/scr cd $PBS_O_WORKDIR module load gamess rungms table512 8 4 /scratch1/YOURSCRATCH >& your.out
NOTE: For versions of GAMESS starting with March 2017, the rungms syntax is:
rungms [input] [/path/to/scratchdir]
For these newer versions, the num_procs and num_nodes arguments are taken from PBS environment variables when run inside a submitted job. Outside of a job, rungms will run on a single core.
Alternatively, use the method below once to generate a template script, and modify it to suit your needs. First load the GAMESS module
module load gamess
Then launch the executable. To submit GAMESS to the queue use the following command
rungms [options] input_file