submit_kraken_all.sh
aa1c65270d12lammps-icms

submit_kraken_all.sh
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			#!/bin/sh
			#PBS -A <project>
			#PBS -N gb-all
			#PBS -l size=192
			#PBS -j oe
			#PBS -l walltime=06:00:00
			#PBS

			set -v
			set -x

			cd $PBS_O_WORKDIR
			n=`expr $PBS_NNODES / 12`

			s=1
			m=`expr 2 \* $s`
			t=`expr 12 / $m`
			size=`expr $n \* $m`
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken -in in.gb-cpu -var len 40.0 -log log.gb-cpu-${t}m${s}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.gb-omp -var len 40.0 -log log.gb-omp-${t}m${s}t

			s=2
			m=`expr 2 \* $s`
			t=`expr 12 / $m`
			size=`expr $n \* $m`
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken -in in.gb-cpu -var len 40.0 -log log.gb-cpu-${t}m${s}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.gb-omp -var len 40.0 -log log.gb-omp-${t}m${s}t

			s=3
			m=`expr 2 \* $s`
			t=`expr 12 / $m`
			size=`expr $n \* $m`
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken -in in.gb-cpu -var len 40.0 -log log.gb-cpu-${t}m${s}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.gb-omp -var len 40.0 -log log.gb-omp-${t}m${s}t

			s=6
			m=`expr 2 \* $s`
			t=`expr 12 / $m`
			size=`expr $n \* $m`
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken -in in.gb-cpu -var len 40.0 -log log.gb-cpu-${t}m${s}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.gb-omp -var len 40.0 -log log.gb-omp-${t}m${s}t