Dear Amber Users,
I am trying to perform an entropy calculation using
the mm_pbsa command and I'm encountering memory
problems. I enter the mm_pbsa.pl command, some
calculations with sander work fine for about a minute,
and then an nmode calculation begins and quickly
fails. The bottom of the resulting "nmode_lig.1.out"
file reads:
Total memory required : 15425318 real words
Total memory avail : 3500000 real words
Total memory required : 71522 integer words
Total memory avail : 4000000 integer words
Maximum nonbond pairs 3928477
increase the real memory by 11925318 words
I assume that the mm_pbsa's limitation to a single cpu
(am I correct?) is the root of this memory shortage.
Does anyone know how I can get around this memory
problem? Can I spread the job out onto multiple
processors?
Thank you very much,
Peter Anderson
__________________________________
Do you Yahoo!?
SBC Yahoo! DSL - Now only $29.95 per month!
http://sbc.yahoo.com
Received on Wed Jul 09 2003 - 01:53:00 PDT
