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

Vedran Miletić rivanvx at gmail.com
Fri Jan 24 16:00:18 CET 2014

What about 4.6?


2014/1/24 Christian Wennberg <chriwen at kth.se>:
> The bug only existed in the 5.0-beta, since the 1/r got lost in the
> migration and rewriting from 4.5.x.
> It is not present in the old 4.5.x-version which I think is the one David
> have been using? (the same we used in the LJ-PME paper).
> It should be fairly easy to check in the source-code.
> Look at the lines containing "svmul(...)" in the function named
> ewaldlj_LRcorrection situated in src/gmxlib/ewald_util.c
> /Christian
>> On 2014-01-24 10:46, Berk Hess wrote:
>>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.
> --
> Gromacs Developers mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or
> send a mail to gmx-developers-request at gromacs.org.

More information about the gromacs.org_gmx-developers mailing list