TestGromacsNotes

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How to run

  1. Make sure gromacs is loaded: module list
  2. Grab a test molecule: wget -O - http://cluster.earlham.edu/detail/bccd-ng/dppc.tar.bz2 | tar -C ~/ -xjf -
  3. Run the test: perl ~/tests/gromacs.pl --moleculedir ~/dppc. You can run with --nocleanup to keep the temporary directory. The script will try to run on any nodes that show up with bccd-snarfhosts.

Known issues

  • Gromacs tends to use too much RAM for live CD tests, so liberation tests might be all we can hope for.
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