[gmx-developers] git version cut-off error
ckutzne at gwdg.de
Wed Jul 29 11:00:00 CEST 2009
if you are referring to the "1000 charges in a box" system: This one
I just tested with git-gromacs, both single and double precision, and
for me it
works fine. Did you set all cutoffs to 4.5 nm?
On Jul 29, 2009, at 10:29 AM, Florian Dommert wrote:
> yesterday I wanted to test the development version of gromacs.
> Therefore I used a topology that is working with gmx4.0.x . The
> preprocessing with grompp was working fine, but mdrun gives me the
> error that my cutoff is more than half of the box size. This did not
> happen with earlier version of the code. gmxdump helped me to check
> size of the box and it corresponds to my settings ( 10 x 10 x 10
> boxsize and a cutoff of 4.5 nm ). Compilation of the code was done
> in double precision.
> Has anybody of you any idea about the source of this error ?
> Florian Dommert
> Institute for Computational Physics
> University Stuttgart
> Pfaffenwaldring 27
> 70569 Stuttgart
> Tel: +49 - 711 / 6856-3613
> Fax: +49 - 711 / 6856-3658
> EMail: dommert at icp.uni-stuttgart.de
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
> !! PGP-ENCODED emails preferred !!
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
More information about the gromacs.org_gmx-developers