[gmx-users] GPU for free energy calculation?

Szilárd Páll pall.szilard at gmail.com
Sat May 10 19:25:30 CEST 2014


The Verlet scheme supports free energy calculation in 5.0; it works
with GPUs too, but not in double precision.

However, I suggest you consider first whether you really *need* double
precision. If you do, it may still be beneficial for you to use the
Verlet scheme in 5.0 -- especially if you have a small system that
you'll run single-node case in which you can use OpenMP-only and avoid
DD and related bottlenecks like imbalance.


On Sat, May 10, 2014 at 5:46 PM, Albert <mailmd2011 at gmail.com> wrote:
> Hello:
> I am going to calculate relative binding energy of ligands. I am just
> wondering can we use GPU for this task? I remembered that it is highly
> recommended to use double precision for free energy calculation considering
> accuracy, but current GPU version seems doesn't support double precision
> well.
> thanks a lot
> Albert
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