This version is outdated by a newer approved version.This version (2014/09/11 13:42) is a draft.
Approvals: 0/1
Approvals: 0/1
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GAMESS(US) version May 2013
Installation (VSC-2)
- Follow instructions in /opt/sw/gamess/gamess_may_2013/README.INSTALL also provided here.
Usage
- 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
andgamess_sge.scrpt
and selecth2o.inp
as the current JOB variable ingamess_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 - Check out additional problems from /opt/sw/gamess/gamess_may_2013/tests
Further Information
- 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
{| class=“wikitable”
Overview | |
Input Description | |
Input Examples | |
Further Information | |
Programmer's Reference | |
Hardware Specifics | |