Jason,
As I have:
Latest patch applied to AmberTools12: 24Latest patch applied to Amber12: 9
I will update per your suggestion.
THANK YOU!Heather
> Date: Fri, 19 Oct 2012 10:49:50 -0400
> From: jason.swails.gmail.com
> To: amber.ambermd.org
> Subject: Re: [AMBER] NaN question
>
> On Fri, Oct 19, 2012 at 10:36 AM, <mhclewett.msn.com> wrote:
>
> >
> > Hello and thank you in advance for your help,
> > I have a NaN error that does not seem to respond to the posted
> > fixes/suggestions. I will provide as much information as would be helpful.
> > My guess of what is helpful follows.
> > I am operating Amber12 on a 2 GPU system that follows the Ross Walker
> > recommendation for all hardware. The command nvidia-smi returns a
> > temperature of 80 C for GPU0 and 85 C for GPU1.
> > My bugfixes are current through bugfix.24.
> >
>
> There are two sets of bug fixes available. One is for Amber and the other
> for AmberTools. When reporting patch levels (which is important in this
> case), give us the result of the following command:
>
> cd $AMBERHOME && ./patch_amber.py --patch-level
>
> This will tell us how many patches have been applied to both packages. For
> reference, the fully-updated tree should return this:
>
> $ ./patch_amber.py --patch-level
> Latest patch applied to AmberTools12: 25
> Latest patch applied to Amber12: 11
>
> Note, you can also use patch_amber.py to quickly check for available
> updates using "./patch_amber.py --check" (see a full listing of options
> using --help).
>
> Most notably, bugfix.11 for Amber12 I believe fixes parallel GPU
> simulations which may have given NaNs before.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Fri Oct 19 2012 - 10:00:03 PDT
