[gmx-developers] plans for mdrun features to deprecate in GROMACS 5.0

XAvier Periole x.periole at rug.nl
Mon Sep 16 17:15:14 CEST 2013

I'll have to look at what we did and get back to you guys ... 

I think I got stuck at the running on one node with pd and got distracted by something else ... I'll need to get back to this in more details. 


On Sep 16, 2013, at 17:04, "Shirts, Michael (mrs5pt)" <mrs5pt at eservices.virginia.edu> wrote:

>> Berk, the use of OpenMP on a single node ... Should work indeed. We tried this
>> for REMD using one node per replica each having exotic bonded terms, but we
>> failed for reason I forgot.
> Was this Hamiltonia replica exchange in 4.6?  If so, let me know about any
> failures to see if it's a problem with insufficient documentation or an
> underlying bug with the REMD/exotic bonded interaction that needs to be
> fixed.
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
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