Re: AMBER: size.h error

From: David A. Case <case.scripps.edu>
Date: Thu, 26 Feb 2004 14:48:29 -0800

On Thu, Feb 26, 2004, Emmanuel Giudice wrote:

> * NB pairs 294 11999932 exceeds capacity ( 12000000) 0

> ( for me 11999932 doesn't exceeds 12000000).

Yes, but 11999932 (current value) + 294 (amount needed next) does exceed
the limit.

You can up the value, but you should be somewhat concerned that your density
seems to be getting so high. But things may be OK: the size of the nonbonded
list has only increased from 11882628 to over 1200000 (maybe only a 2%
increase....)

....good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Feb 26 2004 - 23:53:00 PST
Custom Search