On Thu, 2015-04-02 at 18:33 +0000, Quynh Vo wrote:
> Hi,
>
>
> This is pmemd.cuda serial version 12.3.1 08/07/2013. When I did
> test.cuda a few tests failed (from 4 to 7 depending on the GPUs). The
> diff files didn't look that bad (in my opinion, i can be wrong). For
> example one of the test failure:
Does it work if you set nmropt=0? I know this doesn't help much (but
Amber 14 has a lot more support for NMR restraints in the GPU code than
Amber 12 does).
This would at least help us narrow down where the problems could be.
-Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Apr 02 2015 - 12:00:06 PDT
