[gmx-users] Re: Increase temperature to 550K

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 11 00:00:45 CET 2009

Vitaly V. Chaban wrote:
> I think the problem is hidden in your water force field model.

On what basis? The user hasn't provided any information to suggest it's 
other than a poorly-conditioned integration.


>> 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?
>> Thank you

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