AMBER Archive (2004)

Subject: Re: AMBER: EWALD BOMB?

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Mon Mar 22 2004 - 14:44:51 CST

Hi,

On Sat, 20 Mar 2004, Ryan Ye wrote:

> 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?

This seems to be an adequate error message:
it indicates the failure and suggests a correction.

This FAQ elaborates:
http://amber.scripps.edu/Questions/sizes.html

Surprisingly, googling

ewald bomb in subroutine ewald_list site:structbio.vanderbilt.edu

does not find a good hit on the first page.
I'll add this exact error message to the FAQ.

Scott

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