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
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