Problem with number of steps > 1000000

From: Anirban Ghosh (anirbang_at_cdac.in)
Date: Mon Jan 05 2009 - 07:52:55 CST

Hi ALL,

I am running a implicit solvent CG simulation using NAMD. I am using step
size as 12 fs. If I try to increase the number of steps beyond 1,000,000
then I am getting the following error:

----------------------------------------------------------
TCL: Running for 10000000 steps
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP -2101347296
WRITING COORDINATES TO OUTPUT FILE AT STEP -2101347296
COORDINATE DCD FILE WAS NOT CREATED
WRITING VELOCITIES TO OUTPUT FILE AT STEP -2101347296
==========================================
WallClock: 1.766848 CPUTime: 1.239812 Memory: 8180 kB
----------------------------------------------------------

Why is this happening? Does NAMD not allow to run simulations with more
than 1000000 steps? Any suggestion is greatly appreciated.

Regards,

-- 
Anirban Ghosh
Grade Based Engineer
Bioinformatics Team
Scientific & Engineering Computing Group
Centre for Development of Advanced Computing
Pune, India

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:50:19 CST