[gmx-developers] jenkins LJ-PME verify failures expected

hess@kth.se hess at kth.se
Fri Jan 24 10:46:28 CET 2014

No, I think the bug has always been there. But with default parameters the errors will be so small that the energy drift this would cause will be swamped by other errors. See my previous reply for a quick check.


----- Reply message -----
From: "Erik Lindahl" <erik.lindahl at scilifelab.se>
To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
Subject: [gmx-developers] jenkins LJ-PME verify failures expected
Date: Fri, Jan 24, 2014 10:27


On 24 Jan 2014, at 09:03, David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> On 2014-01-22 21:24, Mark Abraham wrote:
>> Not serious, unless you ran them on the GROMACS beta!
>> (https://gerrit.gromacs.org/#/c/3018/)
> Is that irony?
> This in principle means the long range exclusion corrections for LJPME 
> were wrong, or not? And hence no energy conservation, and all results in 
> Christian's paper are wrong and also the runs we have done?

Since it’s unlikely to have conserved energy with that bug I would rather guess that it is something that appeared very recently when moving things into the 5.0-branch before actually _releasing_ it, but I would agree that it’s a good idea if Mark & Christian can provide some detials!



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