[gmx-users] version 3.3 - Range checking error

David spoel at xray.bmc.uu.se
Fri Nov 25 15:06:14 CET 2005

On Fri, 2005-11-25 at 13:54 +0000, Joanne Hanna wrote:
> I have done the gmxcheck on the energy files, the single v3.3 has reached 1ns the double crashed at 200ps. 
> The logfile is very big and therefore i cannot attach it, what should i be looking for?
Significant differences in energy terms like LJ, Coulomb or Pressure, in
particular early on in the simulations. This would give us an indication
as to whether e.g. the double precision inner loops may be incorrect.

> Joanne Hanna
> Department of Chemistry
> University of Warwick
> Coventry
> CV4 7AL
> J.F.Hanna at warwick.ac.uk
> >>> spoel at xray.bmc.uu.se 11/25/05 11:58 AM >>>
> Joanne Hanna wrote:
> >I have submitted the single tpr with mdrun_d to our queueing system but this may take some time. In the mean time the output from gmxcheck is:
> >
> >  
> >
> gmxcheck output looks good. If you already have the single/single and 
> double/double runs maybe you can compare the energy files as well using 
> gmxcheck.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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