submit_kraken_all.sh
aa1c65270d12lammm-devel

submit_kraken_all.sh
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			#!/bin/sh
			#PBS -A <project>
			#PBS -N lj-all
			#PBS -l size=384
			#PBS -j oe
			#PBS -l walltime=01:00:00
			#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 $t ./lmp_kraken -in in.lj-cpu -var len 66.0 -log log.lj-cpu-${s}m${t}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.lj-omp -var len 66.0 -log log.lj-omp-${s}m${t}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 $t ./lmp_kraken -in in.lj-cpu -var len 66.0 -log log.lj-cpu-${s}m${t}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.lj-omp -var len 66.0 -log log.lj-omp-${s}m${t}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 $t ./lmp_kraken -in in.lj-cpu -var len 66.0 -log log.lj-cpu-${s}m${t}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.lj-omp -var len 66.0 -log log.lj-omp-${s}m${t}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 $t ./lmp_kraken -in in.lj-cpu -var len 66.0 -log log.lj-cpu-${s}m${t}t
			env OMP_NUM_THREADS=$t aprun -n $size -S $s -d $t ./lmp_kraken-omp -in in.lj-omp -var len 66.0 -log log.lj-omp-${s}m${t}t