[gmx-users] Increase temperature to 550K

[Chih-Ying Lin]

Hi
Here is the dt and constraints.
Any other suggestion about heating up the system  and make the system stable?


Thank you
Lin




dt = 0.001

; OPTIONS FOR BONDS
constraints              = all-bonds
constraint-algorithm     = Lincs
unconstrained-start      = yes
lincs-order              = 4
lincs-iter               = 1
lincs-warnangle          = 30




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