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gamess [2017/09/21 18:13]
jokinsey Added the Section Serial Example
gamess [2017/10/11 14:47]
jokinsey Removed Parallel Example Until Problem is solved
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 cd $PBS_O_WORKDIR cd $PBS_O_WORKDIR
 +cp exam47.inp ​ /​scratch/​$PBS_JOBID
 +cd /​scratch/​$PBS_JOBID
  
 rungms exam47 01 1 16 >& exam47.log rungms exam47 01 1 16 >& exam47.log
 +
 +mv exam47.log $PBS_O_WORKDIR/​
 </​code>​ </​code>​
  
-Notice the 3 numbers following the input file name in the last line of the script. ​ **01** stands for a version number of the GAMESS executable (this number will not change since we have a single comipled version of gamess labeled gamess.01.x). ​ The next number **1** is the number of parallel processes to run (all of the example input files provided with gamess are small and have to be executed serially). **16** is the number of cores per node (in the queue tiny16core each node has 16 cores). ​ Submit the job to the queue:+When we run this job we copy over the input file to the ''/​scratch/​$PBS_JOBID''​ directory where we will run the computation. Then when the job finishes we move the ''​exam47.log''​ file back to the directory we submitted the job from. 
 + 
 +Notice the 3 numbers following the input file name in the last line of the script. ​ **01** stands for a version number of the GAMESS executable (this number will not change since we have a single comipled version of gamess labeled gamess.01.x). ​ The next number **1** is the number of parallel processes to run (all of the example input files provided with gamess are small and have to be executed serially). **16** is the number of cores per node (in the queue tiny16core each node has 16 cores). ​ Submit the job to the queue
  
 <​code>​ <​code>​
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 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.
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gamess.txt · Last modified: 2017/10/11 14:47 by jokinsey