[gmx-developers] jenkins LJ-PME verify failures expected
mark.j.abraham at gmail.com
Fri Jan 24 16:07:40 CET 2014
LJ-PME has never been available in a version based on 4.6. The version
based on 4.5 that Christian mentions was only distributed in-house.
On Fri, Jan 24, 2014 at 3:59 PM, Vedran Miletić <rivanvx at gmail.com> wrote:
> 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
> >> 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.
> > --
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