Re: [AMBER] TI on gpus

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 24 Oct 2019 20:56:06 -0400

Hi Debarati,

TI is supported by pmemd.cuda as of Amber 18. Please see the following for the list of GPU accelerated features:

http://ambermd.org/GPUFeatures.php <http://ambermd.org/GPUFeatures.php>

and

Tai-Sung LeeDavid S. CeruttiDan MermelsteinCharles LinScott LeGrandTimothy J. GieseAdrian RoitbergDavid A. CaseRoss C. Walker*Darrin M. York*, "
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features", J. Chem. Inf. Model.2018,58,10,2043-2050
https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00462 <https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00462> / https://doi.org/10.1021/acs.jcim.8b00462 <https://doi.org/10.1021/acs.jcim.8b00462>

All the best
Ross


> On Oct 24, 2019, at 1:45 PM, Debarati DasGupta <debarati_dasgupta.hotmail.com> wrote:
>
> Can GPUs be used for production runs using various clambda values in Thermodynamic Integration or is it just sander.MPI /pmemd.MPI…
> Pmemd.cuda cannot handle the TI runs asof now right?
>
>
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>
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Received on Thu Oct 24 2019 - 18:00:02 PDT