Re: pairlist i_upper mismatch!

From: Diego Alejandro Vargas (vardiego9_at_gmail.com)
Date: Sat Nov 22 2008 - 01:09:13 CST

Eduard,
With respect to the margin: There is no particular reason for using 50. You
are right, less might suffice, but I kept raising it to 1, 2, 5, 10 and I
got an error. I noticed somebody in the discussion board had 50 and somebody
100. From what I understand it shouldn't change the outcome. I just put it
high not to worry about the *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.*

Secondly, those two lines with two commands are just a typo in the email;
they were copied wrong.

Finally, the velocities. I hadn't thought about that. I thought the
velocities would change based on temperature (I don't fully understand
Langevin dynamics). I will look into that then. But what would you recommend
then, including a line with the command "reinitvels" to the same temperature
as langevinTemp in the loop?

I still don't understand where the error is stemming from though. I had
tried reinitvels to 1 (same as langevinTemp and langevinPistonTemp) before
the loop and it still crashed in that first step.

Thank you for your reply,
Diego

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