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Aplikacja Abaqus

Code Block
#QCG host=novabem
#wymaganie pamieci w mb
#QCG memory=2000
#liczba wezlow/rdzeni
#QCG nodes=1:4

#QCG application=abaqus
#QCG argument=design.inp
#QCG stage-in-file=design.inp

#QCG stage-out-dir= . -> abaqus-results-${JOB_ID}
#QCG output=output.${JOB_ID}
#QCG error=error.${JOB_ID}

...

Code Block
 #!/bin/bash
 
#QCG queue=plgrid-long
#QCG walltime=P4D
#QCG note=nano3_3+hcl-gms-mp2-accd_F00_galeratryton
#QCG output=outputs/nano3_3+hcl-gms-mp2-accd_F00_galeratryton.output
#QCG error=outputs/nano3_3+hcl-gms-mp2-accd_F00_galeratryton.error
#QCG stage-in-file=nano3_3+hcl-gms-mp2-accd_F00_galeratryton.inp -> nano3_3+hcl-gms-mp2-accd_F00_galeratryton.inp
#QCG stage-out-file=nano3_3+hcl-gms-mp2-accd_F00_galeratryton.log -> outputs/nano3_3+hcl-gms-mp2-accd_F00_galeratryton.log
#QCG nodes=2:12
#QCG memory=16000
#QCG host=galeratryton
#QCG application=gamess
#QCG argument=nano3_3+hcl-gms-mp2-accd_F00_galeratryton.inp
 

Aplikacja GAUSSIAN

Code Block
#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=galeratryton.task.gda.pl
#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 *

...

Code Block
#QCG note=CPminV04_mpi1024
#QCG host=galeratryton.task.gda.pl
#QCG nodes=4:12:2
#QCG queue=plgrid
#QCG stage-in-dir=.->.
#QCG stage-in-file=../minV04
#QCG stage-out-dir=outdata
#QCG stage-out-file=log
module load openmpi
mpirun -machinefile $QCG_NODEFILE --cpus-per-proc 6 --bysocket  ./minV04 > log

Zadanie parametryczne

Code Block
#!/bin/bash

#QCG walltime=PT5M

#QCG parameter-sweep=MONTH->list:Jan,Feb
#QCG parameter-sweep=DAY->for:0..10..5

#QCG output=${JOB_ID}.output 

echo ${JOB_ID} parameters: MONTH=${MONTH}   DAY=${DAY}