From: Shirley Hui (shirleyhui_at_alumni.uwaterloo.ca)
Date: Fri Jul 09 2004 - 15:24:43 CDT
I have been having many many problems with my simulations crashing after
2000 time steps due to:
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.
I noticed that this is a common problem. I have consulted the mailing list
and user guide and I found in the user guide, the following:
"Margin violations mean that atoms that are in non-neighboring patches may
be closer than the
cutoff distance apart. This may sometimes happen in constant pressure
simulations when the cell
shrinks (since the patch grid remains the same size). The workaround is to
increase the margin
parameter so that the simulation starts with fewer, larger patches.
Restarting the simulation will
also regenerate the patch grid."
So, if I want to reset the margin, what is a good value for the margin? How
much do you increase it by?
Thanks for any information,
Shirley hui
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