AMBER Archive (2009)

Subject: [AMBER] Increase Temperature to 550 K

From: Chih-Ying Lin (
Date: Wed Nov 11 2009 - 09:27:41 CST

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

AMBER mailing list