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33 lines
918 B
Bash
33 lines
918 B
Bash
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#!/bin/bash
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# This script will run a single instance of lammps using the supplied
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# arguments on circe's Grid Engine cluster. It is intended to be used
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# in scripts that generate multiple LAMMPS runs.
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# Currently only supports 2 processors.
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# Usage: ./lammps_exec.sh <input file> <log output file>
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script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*\)/scripts.*@\1/scripts@')
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bin_dir=$script_dir/../bin
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lammps_exec=$bin_dir/lmp_circe-mkl
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module purge
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modules="compilers/intel/2013_cluster_xe"
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for module in $modules; do
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module load $module
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done
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sub_name="BICRYSTAL_UNITS_RELAX"
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sub_shell="/bin/bash"
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lnch_res="h_rt=23:55:00,cpu_model=E5-2670,pcpus=2"
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merge_stderrout="y"
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output_file="lammps_sub.\$JOB_ID"
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sub_mail_opts="abe"
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sub_email="othoulrich@gmail.com"
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qsub -b y -m $sub_mail_opts -M $sub_email -o $output_file -cwd -j $merge_stderrout -N $sub_name -l $lnch_res -S $sub_shell $lammps_exec < $1 > $2
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