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Aplikacji ABINIT
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#QCG queue=plgrid-long #QCG name=etanal #QCG note=etanal Gaussian4QLsTi+Ni_h3 #QCG output=${JOB_ID}.outputmyjob.log #QCG error=${JOB_ID}myjob.error #QCG stage-in-file=etanalBi2Se3.gjfin #QCG -> etanal.gjfstage-in-file=Bi2Se3x.files #QCG stage-outin-file=wynik.tar -> ${JOB_ID}.tar 34se.6.hgh #QCG nodes=1:12stage-in-file=83bi.5.hgh #QCG host=galera.task.gda.pl #QCG persistent #QCG walltime=P7D #QCG notify=mailto:piontek@man.poznan.plstage-in-file=22ti.4.hgh #QCG stage-in-file=28ni.10.hgh #QCG stage-out-dir=. -> results-${JOB_ID} #QCG nodes=1:8 #QCG memory=1536012000 #QCG host=hydra #QCG preprocesswalltime=echo STARTP7D #QCG application=g09abinit #QCG argument=etanalBi2Se3x.gjf files #QCG postprocess=tar cvf wynik.tar * grant=crystalsurfaces |
Aplikacja GAMESS
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#!/bin/bash
#QCG queue=plgrid-long
#QCG walltime=P4D
#QCG note=nano3_3+hcl-gms-mp2-accd_F00_galera
#QCG output=outputs/nano3_3+hcl-gms-mp2-accd_F00_galera.output
#QCG error=outputs/nano3_3+hcl-gms-mp2-accd_F00_galera.error
#QCG stage-in-file=nano3_3+hcl-gms-mp2-accd_F00_galera.inp -> nano3_3+hcl-gms-mp2-accd_F00_galera.inp
#QCG stage-out-file=nano3_3+hcl-gms-mp2-accd_F00_galera.log -> outputs/nano3_3+hcl-gms-mp2-accd_F00_galera.log
#QCG nodes=2:12
#QCG memory=16000
#QCG host=galera
#QCG application=gamess
#QCG argument=nano3_3+hcl-gms-mp2-accd_F00_galera.inpAplikacja GAUSSIAN
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#QCG queue=plgrid-long
#QCG name=etanal
#QCG note=etanal Gaussian
#QCG output=${JOB_ID}.output
#QCG error=${JOB_ID}.error
#QCG stage-in-file=etanal.gjf -> etanal.gjf
#QCG stage-out-file=wynik.tar -> ${JOB_ID}.tar
#QCG nodes=1:12
#QCG host=galera.task.gda.pl
#QCG persistent
#QCG walltime=P7D
#QCG notify=mailto:piontek@man.poznan.pl
#QCG memory=15360
#QCG preprocess=echo START
#QCG application=g09
#QCG argument=etanal.gjf
#QCG postprocess=tar cvf wynik.tar *
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Aplikacja NAMD
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#QCG note=NAMD apoa1 #QCG name=ex_1 #QCG host=hydra.icm.edu.pl #QCG walltime=PT10M #QCG queue=plgrid #QCG nodes=1:12:12 #QCG persistent #QCG output=apoa1.output #QCG error=apoa1.error #QCG application=NAMD #QCG argument=apoa1/apoa1.namd #QCG stage-in-file=apoa1.zip #QCG preprocess=unzip apoa1.zip #QCG stage-out-dir=. -> results #QCG notify=xmpp:tomasz.piontek@plgrid.pl #QCG watch-output=mailto:tp@mail,20,ENERGY |
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