howto:gpu_gromacs
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Table of Contents
Gromacs
This page describes how to use Gromacs 4.6.5 on the GPU nodes of sun.chpc.ac.za.
Basic Usage
To use Gromacs add the following lines to your PBS job script:
source /etc/profile.d/modules.sh module add /opt/gridware/applications/gpu/modules/gromacs/4.6.5
Test Case
In this section we describe how to run a simple Gromacs job. Run this test case to verify the installation is working correctly.
Download the test case
Retrieve the files from the installation directory:
cp -r /opt/gridware/applications/gpu/gromacs/4.6.5/chpc/test . cd test
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