[gmx-developers] Bug in gmx_wham

[Jochen Hub]

Hi Bela,

an alternative would be to remove the -dt option (which does not really
make sense any way for wham). Then this conversion to integer is not
needed any more.

Jochen

Am 17/08/15 um 21:05 schrieb Roland Schulz:
> Hi,
> 
> please upload the patch to gerrit.gromacs.org <http://gerrit.gromacs.org>.
> 
> Roland
> 
> On Mon, Aug 17, 2015 at 10:22 AM, Béla Voß <bela.voss at mpibpc.mpg.de
> <mailto: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 <http://cmb.ornl.gov>
> 865-241-1537, ORNL PO BOX 2008 MS6309
> 
> 

-- 
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Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189
http://cmb.bio.uni-goettingen.de/
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