[gmx-developers] Re: rerun and temperature / pressure control?

Mark Abraham Mark.Abraham at anu.edu.au
Sun Nov 29 12:37:20 CET 2009

Michael Shirts wrote:
> I should specify that this is with temperature and/or pressure control
> running -- with NVE simulation, kinetic energies are the same when
> rerunning as in the original simulation.

There was a bug I reported recently with -nosum and V-rescale that 
manifested in different reported KE in reruns, however fixes exist in 
git (9e8711ada5f1663b911db988e2a6c131b27c84b).


> On Sat, Nov 28, 2009 at 4:46 PM, Michael Shirts
> <michael.shirts at virginia.edu> wrote:
>> Hi, all-
>> It appears that for the code in the CVS, when running with -rerun, the
>> kinetic energies (and therefore the pressures) do not match the
>> original run.  The energies, of course, still match.  Is this the
>> desired behavior currently?
>> Best,
>> ~~~~~~~~~~~~
>> Michael Shirts
>> Assistant Professor
>> Department of Chemical Engineering
>> University of Virginia
>> michael.shirts at virginia.edu
>> (434)-243-1821

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