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Code Block

#$ -N amber-gpu-parallel
#$ -pe gpusingle 2
#$ -cwd

module load amber/16-gpu

mvapich-wrapper.sh pmemd.cuda.MPI -O -i MD.in -o MD_1.out -p ionic.prmtop -c MD.rst -r MD_1.rst -x MD_1.mdcrd -inf MD_1.info

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