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