[gmx-users] problems with barostats-thermostats

[David van der Spoel]

Argyrios Karatrantos wrote:
> Hi
> i am doing an NPT simulation of Argon (LJ fluid). whenever i set up the 
> temperature and pressure with Berendsen algorithm everything works fine, 
> but when i use Nose-Hoover for temperature (taut=0.1 or 0.01) and 
> Parrinelo Rahman for pressure (taup=0.1 or 0.01) the simulation crashes 
> a little before the end,the   run is killed by signal 12 (USR2) or 
> signal 11 (SEGV). does anyone have any idea what is the problem so  the 
> simulation is killed by those signals?
> 
>
Check your output!

You probably have large fluctuations in P and/or T. See GROMACS article 
in JCC 2005 for more info.

-- 
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://folding.bmc.uu.se
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