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

[Mark Abraham]

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.

Mark

>> 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