Re: [AMBER] error in MD simulation

From: Jason Swails <>
Date: Fri, 26 Jun 2015 08:25:40 -0400

On Fri, Jun 26, 2015 at 8:15 AM, <> 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.


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