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

[David van der Spoel]

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?




>
> Mark
>
>
> On Wed, Jan 22, 2014 at 6:18 PM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>
>     On 2014-01-22 18:04, Mark Abraham wrote:
>
>         Hi,
>
>         We fixed a bug today in LJ-PME, which has been fixed and merged,
>         along
>         with matching changes to the regressiontest suite. So you should
>         expect
>         that code based on earlier versions will now fail to verify with
>         Jenkins
>         on the three complex/ljpme* tests. Please rebase as/when it
>         suits you -
>         but remember that reviewers will prefer you to separate a change
>         of base
>         and a change of content into two actions on Gerrit!
>
>         Thanks,
>
>         Mark
>
>
>     something serious? We're about to submit a paper with 500 LJPME
>     simulations.
>
>     --
>     David van der Spoel, Ph.D., Professor of Biology
>     Dept. of Cell & Molec. Biol., Uppsala University.
>     Box 596, 75124 Uppsala, Sweden. Phone: +46184714205
>     <tel:%2B46184714205>.
>     spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>     http://folding.bmc.uu.se
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-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se