Did either of you try increasing the size of MAXPR (found in
src/sander/sizes.h), as hinted at in the error message? Note you'll have
to recompile after increasing MAXPR.
Scott
Martina Roeselova <mroeselo.uci.edu>
Sent by: owner-amber.scripps.edu
03/22/2004 01:42 PM
Please respond to amber
To: amber.scripps.edu
cc:
Subject: Re: AMBER: EWALD BOMB?
Hi Ryan,
have you ever received any answers to your Ewald bomb question? If so,
I'd be interested, because a while ago I had a similar problem and was
not able to fix it.
Martina
Ryan Ye wrote:
> Hi all,
>
> I got the following error when running dynamics:
> ------------------------------------------------------
> * NB pairs 296 5399790 exceeds capacity
> ( 5400000) 0
> SIZE OF NONBOND LIST = 5400000
> EWALD BOMB in subroutine ewald_list
> Non bond list overflow!
> check MAXPR in sizes.h
> ------------------------------------------------------
> What does this mean and how can I fix it?
>
> Thanks a lot!
*********************************************
Scott P Brown, PhD
Senior R&D Computational Scientist, Discovery Informatics
Dept R42T / Bldg AP10-LL
100 Abbott Park Rd
Abbott Park, IL 60064-6115
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Received on Mon Mar 22 2004 - 20:53:00 PST
