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GROMACS with CUDA-aware MPI direct GPU communication support

Alan Gray; Gaurav Garg


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    <dcat:keyword>molecular dynamics</dcat:keyword>
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    <dcat:keyword>heterogeneous acceleration</dcat:keyword>
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    <dct:description>&lt;p&gt;This source code contains the GROMACS version used for the following manuscript:&lt;br&gt; P&amp;aacute;ll, S., Zhmurov, A., Bauer, P., Abraham, M., Lundborg, M., Gray, A., Hess, B, &amp;amp; Lindahl, E.. (2020). Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS. The Journal of Chemical Physics, 2020&lt;/p&gt; &lt;p&gt;The source code is based on the GROMACS 2021-dev code-base version 5a6ece397e36365b2b377ec4b7dbf57265b648c3&lt;br&gt; the code modifications add CUDA-aware MPI support for halo-exchange and PME-PP communication&lt;br&gt; as well as resolve a number of related issues and limitations. Original git hash of the code is&lt;br&gt; b60021d95ebd1025ff6e235cbb381585d73533d3.&lt;/p&gt;</dct:description>
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