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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 |
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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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