Editing Marenostrum (section)

== GAMESS ==

Last update: Marsh 18 2009

1 - Available versions:
 24 MAR 2007 (R6): /gpfs/apps/GAMESS/2008-03-19/gamess.00.x
 12 JAN 2009 (R1): /gpfs/apps/GAMESS/2009-03-09/gamess.00.x

2 - Submiting script example:

Paste the following script in a .cmd file and use the classical command to submit it. 
 mnsubmit gamess_file.cmd

 ------------------------------------------------------------------
 #! /bin/bash
 #
 # @ initialdir = .
 # @ output = gamess_file.out
 # @ error =  gamess_file.err
 # @ total_tasks = <NbProc>
 #@ wall_clock_limit = hh:mm:ss  
 
 EXE=/gpfs/apps/GAMESS/2009-03-09/bin/rungms
 INPUT=gamess_file
 
 sl_get_machine_list > node_list$SLURM_JOBID
 rm node_list-myri$SLURM_JOBID
 
 cat  node_list$SLURM_JOBID | while read node; do
  echo $node-myrinet1 >> node_list-myri$SLURM_JOBID
 done
 
 ${EXE} ${INPUT} 00  $SLURM_NPROCS  node_list-myri$SLURM_JOBID
 
 rm node_list$SLURM_JOBID
 rm node_list-myri$SLURM_JOBID
 ------------------------------------------------------------------

rungms will run the gamess.00.x executable

If no scratch directory are specified, you could recover your .dat file in the following directory
 /gpfs/scratch/usergroup/username/tmp/

3 - Manual:

 Gamess' manual could be found at the following website 
 http://www.msg.ameslab.gov/GAMESS/documentation.html

Carefull: it is possible that some keywords change between the two proposed versions