From: bo baker (bo.bybaker_at_gmail.com)
Date: Tue Jan 10 2006 - 15:20:58 CST
Hello, NAMD:
I am still stucked by the velocity errors. With the suggestions from
others, I have modified the '.conf' file: delete the
'cellBasisVectors', padding my OME grid sizes a bit more; choose
'useflexsibleCell no'. All these efforts allow the simulation to a bit
longer, but still stopped premature:
TIMING: 23500 CPU: 4960.12, 3.24876/step Wall: 5015.77,
3.28091/step, 109.819 hours remaining, 0 kB of memory in use.
ENERGY: 23500 16407.7215 10176.8444 1125.4231
116.4013 -168531.4559 15352.3312 0.0000
0.0000 42943.8007 -82408.9338 321.8909
-78444.0002 -78785.3512 308.5296 15004.4553
119.9913 436736.3972 -5.5312 -3.9712
ERROR: Atom 1766 velocity is -6825.09 -441.432 -309.29 (limit is 5000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Exiting prematurely.
==========================================
WallClock: 5700.964844 CPUTime: 5633.370117 Memory: 0 kB
Program finished.
I have included my .conf file as an attachment. Thanks for advice.
Bo
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:31 CST