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

[Erik Lindahl]

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
Cell (Sweden): +46 73 4618050
Cell (US): +1 267 3078746


> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20170412/52590a79/attachment.html>