[gmx-users] Increase temperature to 550K

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> HI
> The simulation system is merely water + one lysozyme.
> I increase temperate to 550K.
> 
> Then, the simulation broke.
> The following message is shown.
> 
> MX:hpc0011:Remote endpoint is closed, peer=00:60:dd:48:14:5b (hpc0010:0)
> mpiexec: Warning: task 0 exited with status 1.
> mpiexec: Warning: tasks 1-2 died with signal 9 (Killed).
> mpiexec: Warning: task 3 died with signal 11 (Segmentation fault).
> 
> 
> Anything wrong with the simulation?
> 

I think, pretty clearly, yes.  Increasing to a high temperature can make the 
system unstable.  Are you using a suitable dt?  Constraints?

-Justin

> Thank you
> Lin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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