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Code Block
languagebash
titleTeraChem (zrówboleglenie na dwie karty graficzne)
#!/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
languagebash
titleNAND
#!/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