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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="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <dc:creator>Alan Gray</dc:creator>
  <dc:creator>Gaurav Garg</dc:creator>
  <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
  <dc:subject>molecular dynamics</dc:subject>
  <dc:subject>CUDA-aware MPI</dc:subject>
  <dc:subject>heterogeneous acceleration</dc:subject>
  <dc:title>GROMACS with CUDA-aware MPI direct GPU communication support</dc:title>
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