Re: [AMBER] TI runs on GPU

From: David A Case <>
Date: Fri, 13 Mar 2020 07:24:39 -0400

On Thu, Mar 12, 2020, Debarati DasGupta wrote:

>I don’t know why but doing NVT productions on GPU gives me this error.. I
>have tried 5 times and each time I get the same error.
>Error: an illegal memory access was encountered launching kernel kNLSkinTest

What happens when you run a short simulation with the same inputs
(probably just reducing nstlim and ntpr) on the CPU?

What happens when you set ntpr=1 on the GPU? Does the error occur
before the first energy is printed?

We are certainly going to need a lot more information before anyone on
the list can offer real help. What version of Amber is involved? How
many atoms in the system? Posting your mdin file sometimes helps. You
mention "NVT": was there some reason for that? Did earlier runs on the
same system proceed without error?


AMBER mailing list
Received on Fri Mar 13 2020 - 04:30:02 PDT
Custom Search