Re: [AMBER] NaN error in .rst files

From: Marek Maly <marek.maly.ujep.cz>
Date: Wed, 26 Jan 2011 15:21:26 +0100

OK, I will do it and later I will report here
if the error was reproduced or not.

Best wishes,

    Marek

Dne Wed, 26 Jan 2011 15:04:16 +0100 case <case.biomaps.rutgers.edu>
napsal/-a:

> On Wed, Jan 26, 2011, Marek Maly wrote:
>>
>> I recently also obtained NaN problem in one of my simulation using
>> pmemd.cuda on GTX 470:
>> see - relevant data below. Unfortunately it is unreproducable as I am
>> using ig=-1.
>
> You *can* re-run things in this circumstance: pmemd will print out the
> value
> of the random seed that was actually used, and you can put that back into
> your input file. This can be helpful to see if the problem is the same
> every
> time.
>
> ....dac
>
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Received on Wed Jan 26 2011 - 07:00:07 PST
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