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

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 12 08:17:58 CEST 2017


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
>
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