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

Pascal Timothee Merz Pascal.Merz at Colorado.EDU
Wed Apr 12 06:59:29 CEST 2017

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?


Pascal Merz
Research Associate, Shirts Group
Dept. of Chemical and Biological Engineering
University of Colorado Boulder
pascal.merz at colorado.edu<mailto:pascal.merz at colorado.edu>

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