[gmx-users] ngmx: Segmentation fault

[Albert Sun]

Hi, David, 
Do you know what is the reason that atoms explod? 
Is it because that I did not include bond force and constraints or other wrong parameters?
 
thanks!
 
 
 
   

David <spoel at xray.bmc.uu.se> wrote: On Thu, 2003-08-28 at 23:07, Albert Sun wrote:
> Dear David van der Spoel,
> I am testing a simple case, and prepared top and gro files as
> attached, when I ran EM.mdp and 9atom.mdp, and see ngmx, it has the
> error: segmentation fault.
> (em.mdp file is attached in another email)
> Could you help me to have a look?

I see a system of 9 atoms in a plane which explodes after roughly 100 fs
(I decreased nstxout to 5 to see it).

If you do not see that, then I suggest you try to run it on a Linux or
Unix box first. By the way, ngmx won't work on a DOS anyway.


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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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