wget公司 https://zenodo.org/record/3893789/files/GROMACS_heterogeneous_parallelization_benchmark_info_and_systems_JCP.tar.gz tar xf GROMACS_异构并行化_基准_信息和系统_JCP.tar.gz cd GROMACS _异构并行化_基准_信息_系统_JCP/stmv
导出GMX_ENABLE_DIRECT_GPU_COMM=1 DOCKER=“DOCKER run--gpus all-it--rm-v${PWD}:/host_PWD--workdir/host_PWD nvcr.io/hpc/gromacs:${gromacs_TAG}” ${DOCKER}gmx mdrun-ntmpi 8-ntomp 16-nb gpu-pme gpu-npme 1-update gpu-bonded gpu-nsteps 100000-resetstep 90000-noconfout-dlb no-nstlist 300-pin on-v-gpu_id 0123
导出GMX_ENABLE_DIRECT_GPU_COMM=1 SINGULARITY=“奇点运行--nv-B${PWD}:/host_PWD--PWD/host_pvd docker://nvcr.io/hpc/gromacs: ${GROMACS_TAG}“ ${SINGULARITY}gmx mdrun-ntmpi 8-ntomp 16-nb gpu-pme gpu-npme 1-update gpu-bonded gpu-nsteps 100000-resetstep 90000-noconfout-dlb no-nstlist 300-pin on-v-gpu_id 0123
ngc数据集上传--源/ stmv/--desc“GROMACS stmv数据集”GROMACS_dataset
ngc批处理运行--名称“gromacs_reducentomp120cores” --priority NORMAL--order 50--抢占RUNONCE--min-timeslice 0s--total-runtime 0s--ace<your-ace>--instance dgxa100.80g.4.NORMAL--命令行 “/usr/bin/nventry-build_base_dir=/usr/local/gromacs-build_default=avx2_256 gmx mdrun-g/results/md.log-e/results/ener.edr-ntmpi 8-ntomp 15-nb gpu-pme gpu-npme 1-update gpu-bonded gpu-nsteps 100000-resetstep 90000-noconfout-dlb no-nstlist 300-pin on-v-gpu_id 0123”--results/results/--image“hpc/gromacs:2023.2” --组织<your-org>--数据集<dataset-id>:/host_pwd/