But for pmemd.cuda it should be good I believe? no?
On 5/14/13 5:02 AM, "Jason Swails" <jason.swails.gmail.com> wrote:
>On Tue, May 14, 2013 at 7:35 AM, Ross Walker <ross.rosswalker.co.uk>
>wrote:
>>
>>
>> So it ONLY prints ig if you are using a thermostat based on the random
>> number stream. It does not appear to be smart enough to print it if you
>> have ntt=0 or 1 but hot start your velocities with irest=0 and
>>tempi>0.0.
>>
>> I'll fix it in the tree and we can issue a bug fix but for your sims
>>there
>> not much that can be done I'm afraid. Sorry.
>>
>
>If it makes you feel any better, it would not have mattered, anyway.
> Even if it had printed out the 'ig' value, the printed 'ig' value would
>only be correct for the master node. When the random seed is pulled from
>the wallclock, every thread is given a different ig value. Since each
>thread only generates velocities specific to the atoms they 'own', there
>would be no way of reproducing an ig=-1 run in parallel.
>
>HTH,
>Jason
>
>--
>Jason M. Swails
>Quantum Theory Project,
>University of Florida
>Ph.D. Candidate
>352-392-4032
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Received on Tue May 14 2013 - 05:30:04 PDT
