[AMBER] Increase Temperature to 550 K

From: Chih-Ying Lin <chihying.usc.edu>
Date: Wed, 11 Nov 2009 07:27:41 -0800

Hi
The system = one lysozyme + TIP3P water
I was put the system in NTP simulation.


 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?

Or, under 550K, all water molecules should evaporate entirely ???


Thank you
Lin

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Received on Wed Nov 11 2009 - 07:30:03 PST
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