From: James Starlight (jmsstarlight_at_gmail.com)
Date: Fri Apr 11 2014 - 05:58:17 CDT
Dear Namd users,
I've forced with the problem during equilibration of my water-soluble
proteins during npt (adding barrostat) stage. This simulation have
accompanied with the changing of the XYZ directions of the simulation box
with the increase in Z and decrease in XY planes.
Eventually I've obtained
FATAL ERROR: Periodic cell has become too small for original patch grid!
Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation.
FATAL ERROR: Periodic cell has become too small for original patch grid!
Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation.
Segmentation fault
------------- Processor 1 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Periodic cell has become too small for original patch
grid!
Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation.
What are the possible solution if I'd like to enable such alteration during
equilibration (useFlexibleCell= on) ?
James
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