[gmx-users] simulation shut down: reason unknown

David spoel at xray.bmc.uu.se
Mon Jun 13 07:29:02 CEST 2005

On Sun, 2005-06-12 at 20:36 -0400, Kai Zhuang wrote:
> for some reason, my simulation won't finish.
> i'm running two simulation in parallel.  the two proteins only have
> one amino acid
> difference.  i'm using the exact same mdp files for the two of them.  
> for some reason, one of the simulation keep dying on me. 
> the system generally crash after writing a certain step file.
> i checked these step files, they look fairly normal to me, the protein
> has not disintegrated or unfolded at all.
if you get step files then something is wrong with the coordinates or
> any thoughts?
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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