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QCG-SimpleClient oferuje prosty, wzorowany na poleceniech systemu kolejkowego, interfejs do infrastruktury QCG.

 

Aplikacji ABINIT

#QCG queue=plgrid-long
#QCG note=4QLsTi+Ni_h3
#QCG output=myjob.log
#QCG error=myjob.error
#QCG stage-in-file=Bi2Se3.in
#QCG stage-in-file=Bi2Se3x.files
#QCG stage-in-file=34se.6.hgh
#QCG stage-in-file=83bi.5.hgh
#QCG stage-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=12000
#QCG host=hydra
#QCG walltime=P7D
#QCG application=abinit
#QCG argument=Bi2Se3x.files
#QCG grant=moj_grant

 

Aplikacja GAMESS

 #!/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.inp
 

Aplikacja GAUSSIAN

#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 *

 

Aplikacja NAMD

#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

 

Konwersja pliku tekstowego

#!/bin/bash 
 
#QCG host=zeus
#QCG queue=plgrid
#QCG walltime=PT5M
 
#QCG output=${JOB_ID}.output
#QCG error=${JOB_ID}.error
 
#QCG stage-in-file=input.txt -> lower.txt
 
cat lower.txt | tr "[:lower:]" "[:upper:]" > upper.txt
echo "Liczba znakow: " `wc -m upper.txt`
sleep 120
echo "Koniec: " `date`
 
#QCG stage-out-file=upper.txt -> ${JOB_ID}.upper

 

 

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