[gmx-users] unusually long run required

[David van der Spoel]

On Thu, 2005-02-03 at 10:38 +0000, jaimin at iitb.ac.in wrote:
> Dear Dr. Spoel:
> Regards.
> I wrote after going through the manual. For novices like me, it needs to
> be more descriptive. That is why I needed a small pointer from your or
> anyone's side so that I can go ahead.
> If I remove the solvent molecules manually from the .gro file generated
> after grompp, then the mdrun says it will complete the job on Feb 9th
> 2005. Although that is encouraging, I still need to know if there is
> some trick that would allow me to complete it in a few hours or one day.
> 
Check whether you simulation uses any SSE (in the md.log file).
You didn't say what kind of machine you are running on. Anyway on a
regular P4 this should finish in minutes.

Please put further questions on the mailing list.

-- 
David.
________________________________________________________________________
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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