GAMESS(US) version May 2013

  • For example the MP2 calculation of water from the test cases in /opt/sw/gamess/gamess_may_2013/tests
  • Create a temporary directory
mkdir gamess_first_trial
cd gamess_first_trial
mkdir ./tmp
  • Set up the MP2 calculation of water
 cp /opt/sw/gamess/gamess_may_2013/tests/standard/exam08.inp  ./h2o.inp
 cp /opt/sw/gamess/gamess_may_2013/gamess_sge.scrpt  ./
 cp /opt/sw/gamess/gamess_may_2013/nukesm.sh         ./
 cp /opt/sw/gamess/gamess_may_2013/rungms            ./ 
  • Double-check the settings in h2o.inp and gamess_sge.scrpt and select h2o.inp as the current JOB variable in gamess_sge.scrpt (dropping the '.inp' extension)
 vi ./gamess_sge.scrpt
  • Submit it
 qsub ./gamess_sge.scrpt
  • Upon termination look into h2o.[inp,out] and confirm that the resulting energy, E(MP2), has really become -75.7060362006 and that the output file contains the message GAMESS TERMINATED NORMALLY
  • Check out additional problems from /opt/sw/gamess/gamess_may_2013/tests
Overview /opt/sw/gamess/gamess_may_2013/INTRO.DOC
Input Description /opt/sw/gamess/gamess_may_2013/INPUT.DOC
Input Examples /opt/sw/gamess/gamess_may_2013/TESTS.DOC
Further Information /opt/sw/gamess/gamess_may_2013/REFS.DOC
Programmer's Reference /opt/sw/gamess/gamess_may_2013/PROG.DOC
Hardware Specifics /opt/sw/gamess/gamess_may_2013/IRON.DOC

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  • doku/gamess.txt
  • Last modified: 2014/09/12 08:32
  • by sh