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GROMACS with CUDA-aware MPI direct GPU communication support

Alan Gray; Gaurav Garg


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Alan Gray</dc:creator>
  <dc:creator>Gaurav Garg</dc:creator>
  <dc:date>2020-05-07</dc:date>
  <dc:description>This source code contains the GROMACS version used for the following manuscript:
Páll, S., Zhmurov, A., Bauer, P., Abraham, M., Lundborg, M., Gray, A., Hess, B, &amp; Lindahl, E.. (2020). Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS. The Journal of Chemical Physics, 2020

The source code is based on the GROMACS 2021-dev code-base version 5a6ece397e36365b2b377ec4b7dbf57265b648c3
the code modifications add CUDA-aware MPI support for halo-exchange and PME-PP communication
as well as resolve a number of related issues and limitations. Original git hash of the code is
b60021d95ebd1025ff6e235cbb381585d73533d3.</dc:description>
  <dc:identifier>https://zenodo.org/record/3890247</dc:identifier>
  <dc:identifier>10.5281/zenodo.3890247</dc:identifier>
  <dc:identifier>oai:zenodo.org:3890247</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.3773801</dc:relation>
  <dc:relation>doi:10.5281/zenodo.3890246</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://opensource.org/licenses/LGPL-2.1</dc:rights>
  <dc:subject>GROMACS</dc:subject>
  <dc:subject>molecular dynamics</dc:subject>
  <dc:subject>CUDA-aware MPI</dc:subject>
  <dc:subject>heterogeneous acceleration</dc:subject>
  <dc:subject>GPU</dc:subject>
  <dc:title>GROMACS with CUDA-aware MPI direct GPU communication support</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>software</dc:type>
</oai_dc:dc>
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