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For submitting OpenMM jobs, a singularity container with OpenMM pre-installed is available.
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language | bash |
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firstline | 1 |
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title | Singularity container for OpenMM |
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linenumbers | true |
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container=/home/pcw2/bin/openmm-ctbp.sif |
This container does not have OpenSMOG and needs to be installed with pip3.
$pip3 install OpenSMOG
Usage example with bash submission script, openmm run python script, and input files can be downloaded below.
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name | aries_example.tar.gz |
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height | 250 |
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Code Block |
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language | bash |
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firstline | 1 |
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title | Job submission script |
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linenumbers | true |
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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 |