[gmx-developers] EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON

[Mark Abraham]

Hi,

Indeed. It's probably just an arbitrary tolerance that is not quite
generous enough to accommodate changes in arithmetic order. Thanks for the
vigilance!

Mark

On Wed, Apr 12, 2017 at 8:09 AM Erik Lindahl <erik.lindahl at gmail.com> wrote:

> Hi Pascal,
>
> Create a redmine entry with the full output of that test; that way we can
> usually fix it faster even if we can't find the right compiler/OS combo to
> reproduce it.
>
> Cheers,
>
> Erik
>
> Erik Lindahl <erik.lindahl at scilifelab.se>
> Professor of Biophysics
> Science for Life Laboratory
> Stockholm University & KTH
> Office (SciLifeLab): +46 8 524 81567 <08-524%20815%2067>
> Cell (Sweden): +46 73 4618050 <073-461%2080%2050>
> Cell (US): +1 267 3078746 <+1%20267-307-8746>
>
>
> On 12 Apr 2017, at 06:59, Pascal Timothee Merz <Pascal.Merz at Colorado.EDU>
> wrote:
>
> Dear all,
>
> The current master does not pass the EwaldUnitTests in double precision,
> at least on the two configurations I checked (macOS / Clang 3.5, Ubuntu /
> gcc 5.4). In single precision, and on 2016.3 in both single and double
> precision, it passes without problems.
>
> I didn’t investigate further yet, but was wondering if anybody was aware
> of the issue, and maybe already working on it?
>
> Best,
> Pascal
>
>
> Pascal Merz
> Research Associate, Shirts Group
> Dept. of Chemical and Biological Engineering
> University of Colorado Boulder
> pascal.merz at colorado.edu
>
> --
> 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.
>
> --
> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20170412/9a908a0d/attachment-0001.html>