From: KONG Xian (xianshine_at_gmail.com)
Date: Thu Oct 20 2011 - 20:59:42 CDT
Dear NAMD experts:
I am using TclBC to induce the a shear flow as the tutorial says.
And all the parameters are as in the tutorials.
However, when the simulation last 3ns, it stoped for a ERROR says
that some atom velocity is too large.
ERROR: Atom 24730 velocity is 714286 -12.147 19.1932 (limit is 6000)
ERROR: Atom 24731 velocity is -5.66934e+06 63.4502 -182.21 (limit is 6000)
ERROR: Atom 24732 velocity is -5.66922e+06 56.0542 -181.219 (limit is 6000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
I decrease the force in the configuration file from 2 to 0.5, the simulation
stopped after a longer period(6ns).
So, I wonder whether it is common for the nonequilibrium MD or I made some
mistake in my modeling?
Thanks a lot for any help or suggestion.
Tsinghua University, Beijing, China
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:55 CST