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gamess [2017/09/21 18:13]
jokinsey Added the Section Serial Example
gamess [2017/09/21 18:39]
jokinsey Added Parallel Example
Line 47: Line 47:
 This should yield two files as output a schedule file for the job and a file ''​exam47.log'',​ which holds the most important information. This should yield two files as output a schedule file for the job and a file ''​exam47.log'',​ which holds the most important information.
  
 +====Parallel Example====
  
 +Since all of the standard examples are small and must be executed serially we have to use a custom example that has been added to demonstrate Gamess'​s parallel functionality. This is a larger example located in ''/​share/​apps/​gamess/​tests/​custom'',​ which we will add to our ''​$HOME/​GAMESS-JOBS''​ directory to run.
  
 +<​code>​
 +razor-l3:​jokinsey:​~$ cp /​share/​apps/​gamess/​tests/​custom/​azobiscis-3CH2NO2-pentazole-g3mp2.inp ~/​GAMESS-JOBS
 +razor-l3:​jokinsey:​~$ cd GAMESS-JOBS/​
 +</​code>​
 +
 +Create a ''​gamess.pbs''​ to run this job or edit the one from the serial example.
 +
 +<​code>​
 +#!/bin/bash
 +
 +#PBS -N gamess
 +#PBS -q tiny16core
 +#PBS -j oe
 +#PBS -o gamess.$PBS_JOBID
 +#PBS -l nodes=3:​ppn=16
 +#PBS -l walltime=2:​00:​00
 +
 +cd $PBS_O_WORKDIR
 +
 +rungms azobiscis-3CH2NO2-pentazole-g3mp2 ​ 01 48 16 >& azobiscis-3CH2NO2-pentazole-g3mp2.log
 +</​code>​
 +
 +You may notice we changed the number of nodes to **3** and the time to **2** hours. The input and log files were changed to reflect the example and the number of parallel processes was changed to **48**.
 +
 +Submit the job and when its done the relevant output will be in the ''​azobiscis-3CH2NO2-pentazole-g3mp2.log''​ file.
 +
 +<​code>​
 +razor-l3:​jokinsey:​~/​GAMESS-JOBS$ qsub gamess.pbs
 +</​code>​
  
gamess.txt · Last modified: 2017/10/11 14:47 by jokinsey