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

[Pascal Timothee Merz]

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<mailto:pascal.merz at colorado.edu>

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