Re: [AMBER] error in MD simulation

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 26 Jun 2015 08:25:40 -0400

On Fri, Jun 26, 2015 at 8:15 AM, <erik.laurini.di3.units.it> wrote:

> Dear Jason,
> Thank you very much for your useful information. I switched the simulation
> on CPU and it worked successfully! On the other hand, the following
> equilibration and production steps were performed on GPU architecture
> without problems.
>

‚ÄčIt's not uncommon for minimizations to have issues on a GPU. In that
case, the solution is to just run the minimization on the CPU and then use
the GPU for the rest.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Jun 26 2015 - 05:30:04 PDT
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