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

Christian Wennberg chriwen at kth.se
Fri Jan 24 13:54:17 CET 2014

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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