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benchmark GROMACS with NVIDIA GPU Cloud (NGC) Docker container
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#!/bin/bash | |
wget https://ftp.gromacs.org/pub/benchmarks/ADH_bench_systems.tar.gz | |
tar xvzf ADH_bench_systems.tar.gz | |
docker run -ti --runtime nvidia -v $(pwd)/ADH/adh_cubic:/benchmark --workdir /benchmark nvcr.io/hpc/gromacs:2020.2 sh -c "gmx grompp -f pme_verlet.mdp" | |
time docker run -ti --runtime nvidia -v $(pwd)/ADH/adh_cubic:/benchmark --workdir /benchmark nvcr.io/hpc/gromacs:2020.2 sh -c "gmx mdrun -v -nsteps 100000 -resetstep 90000 -noconfout -ntmpi 4 -ntomp 10 -nb gpu -bonded gpu -pme gpu -npme 1 -nstlist 400 -s topol.tpr" |
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