[gmx-users] anyone have a development version or fork of gromacs that puts bonded interactions on the GPUs?

Christopher Neale chris.neale at alum.utoronto.ca
Thu Apr 5 21:10:32 CEST 2018


running Martini simulations with gromacs does not dramatically benefit from the presence of GPUs, presumably because the bonded interactions on the CPUs is the bottleneck. Does anyone have even an untested hacky version of gromacs with bonded pushed to the GPUs? PME is not used so that should not be the issue.

Thank you,


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