AMBER Archive (2003)

Subject: AMBER: output frequency

From: GUILLERMINA L ESTIU (gle10_at_psu.edu)
Date: Mon Oct 06 2003 - 08:43:26 CDT


I am running amber7 with a big system (180K atoms)
The frequency in writing data to the output (coordinate, etc) severely affect
the speed of the calculation
I have seen that, in general, the output frequency varies between 50 or 100, for
time steps of 1.5 fs.
I am thinking about writing data every 150 steps.
Any comments on this?
Thanks
Guille
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu