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Published May 7, 2020 | Version 2021-GPUcomm-JCP
Software Open

GROMACS with CUDA-aware MPI direct GPU communication support

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, & 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.

Files

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md5:7d7eb188f9fbfe3c64970ebf9dac8887
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Additional details

Related works

Is supplement to
Software: 10.5281/zenodo.3773801 (DOI)