Re: [AMBER-Developers] pmemd.cuda SPFP test failures

From: Ross Walker <>
Date: Wed, 19 Mar 2014 09:00:56 -0700

Hi Dave,

I was planning to try today and see if I can clean things up a bit - in
particular greping out the RMS and Average sections from mdout since
that's where a lot of the differences appear. Once that's done we can
revisit the tolerances.

All the best

On 3/19/14, 8:30 AM, "David A Case" <> wrote:

>If I run the serial cuda tests on a Tesla 2070 card with the SPFP model,
>I get 34 test diffs. To me they all look like roundoff, but I'm not happy
>with asking users to decide for themselves, without more guidance from
>the developers.
>Most of the SPFP tests use a relative tolerance of 1.e-4. If we changed
>that to 5.e-4, we would get rid of all but two of the test failures. Is
>a reasonable thing to do? Is there another way to help users new to GPUs
>interpret the test output?
>AMBER-Developers mailing list

AMBER-Developers mailing list
Received on Wed Mar 19 2014 - 09:30:03 PDT
Custom Search