[gmx-developers] Bug in gmx_wham

Roland Schulz roland at utk.edu
Mon Aug 17 21:06:17 CEST 2015


please upload the patch to gerrit.gromacs.org.


On Mon, Aug 17, 2015 at 10:22 AM, Béla Voß <bela.voss at mpibpc.mpg.de> wrote:

> Hello,
> the read_pdo_data() and read_pull_xf() functions in gmx_wham.cpp
> internally convert timestamps to femtoseconds. When reading long data
> files, this can lead to integer overflows due to a static cast to int.
> (microseconds are not the future anymore)
> To fix this (for now), I recommend casting to a 64bit integer, as
> suggested in the attached patch file.
> Best
> Béla

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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