AMBER Archive (2009)
Subject: [AMBER] Increase Temperature to 550 K
From: Chih-Ying Lin (chihying_at_usc.edu)
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 ???
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