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Usage example with bash submission script, openmm run python script, and input files can be downloaded below.
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#!/bin/bash -l #SBATCH --job-name=ctbpexample #SBATCH --nodes=1 #SBATCH --cpus-per-task=96 #set to 96 if not using MPI (OpenMM does not use MPI) #SBATCH --tasks-per-node=1 #SBATCH --export=ALL #SBATCH --mem=0 #each GPU assigned 32 GB by default #SBATCH --gres=gpu:8 #SBATCH --time=1-00:00:00 #max run time is 1 day |
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