| Both sides previous revision Previous revision Next revision | Previous revision |
| doku:gamess [2014/09/11 13:01] – sh | doku:gamess [2014/09/12 08:32] (current) – sh |
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| cp /opt/sw/gamess/gamess_may_2013/rungms ./ | cp /opt/sw/gamess/gamess_may_2013/rungms ./ |
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| * Double-check the settings in ''gamess_sge.scrpt'' and select the above input file as the current JOB variable (dropping the '.inp' extension) | * 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) |
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| vi ./gamess_sge.scrpt | vi ./gamess_sge.scrpt |
| qsub ./gamess_sge.scrpt | qsub ./gamess_sge.scrpt |
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| * Upon termination look into ''h2o.[inp,out]'' and confirm that the resulting energy, E(MP2), has really become -75.7060362006 | * 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 | * Check out additional problems from /opt/sw/gamess/gamess_may_2013/tests |
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| [[http://www.msg.chem.iastate.edu/gamess/index.html|GAMESS(US) web-home ]] | ===== Further Information ===== |
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| | | **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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| | [[http://www.msg.chem.iastate.edu/gamess/index.html|GAMESS(US) www-home ]] |