Index of /examples/chemistry/gamess

[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory   -  
[TXT]exam01.inp 2015-10-21 12:34 1.1K 
[TXT]gamess_test.o702413 2019-11-12 16:54 480  
[ ]gamess_test.po702413 2019-11-12 16:54 195  
[TXT]a_1.log 2019-12-16 15:51 149K 
[ ]a_1.inp 2019-12-17 10:03 806  
[TXT]a_16.log 2019-12-17 10:04 210K 
[TXT]submit.sub 2019-12-17 10:13 502  

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/2018
scc4% module load gcc/5.5.0
scc4% module load openmpi/3.1.1_intel-2018
scc4% module load gamess/2018-09-30-r3
scc4% rungms a_1.inp 01 1 1 > a_1.log

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

scc4% qsub submit.sub

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