From: ipsita basu (ibasu788_at_gmail.com)
Date: Wed May 05 2010 - 01:10:33 CDT
Hi all,
I have been getting an error during the heating after 50000
steps of minimization. The error is like this :
ENERGY: 50080 6900.3852 6903.3658 3540.2068
50.1815 -133358.2452 13139.9822 18.9646 0.0000
12009.7203 -90795.4389 104.3929 -89735.2082
-89012.8941 102.7365 3460.7576 1431.2232
516713.1384 1440.3727 1949.4518
ERROR: Atom 568 velocity is 24014.9 41973.4 26943.1 (limit is 5000)
ERROR: Atom 574 velocity is -23402.1 -44094 -37182.6 (limit is 5000)
ERROR: Atom 576 velocity is -461.405 -5353.41 1739.84 (limit is 5000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Exiting prematurely.
I have peptide-bilayer system, and I check the pbc condition which is allright.
I would like to know if anyone knows how to solve this problem as I
really need it. I am attaching herewith the input file.
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:05 CST