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Przykładowe skrypty dla systemu kolejkowego
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#!/bin/sh # TeraChem can run on a single node only #PBS -l nodes=1:ppn=2:terachem:gpus=2:exclusive_process #PBS -N sample_terachem #PBS -q gpgpu cd $PBS_O_WORKDIR # initializing proper environment for TeraChem module add gpu/terachem # actual job $TERACHEMRUN ch.inp > ch.log |
| Code Block | language | bash|
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#!/bin/sh #PBS -l nodes=3:ppn=12:gpus=2:shared #PBS -N sample_namd #PBS -q gpgpu cd $PBS_O_WORKDIR # initializing proper environment for NAMD with GPU support module add gpu/namd # actual job runnamd stmv.namd > stmv2_2x2.log |
| Code Block | language | bash|
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#!/bin/sh # the number of GPUs requested # at the moment it must be set to 2 per node #PBS -l nodes=2:ppn=4:gpus=2:exclusive_process #PBS -N sample_gamess #PBS -q gpgpu # changing directory to the one from which the job is submitted cd $PBS_O_WORKDIR # initializing proper environment for GAMESS with GPU support module add gpu/gamess # actual job rungms noq15 >& noq15.log |
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