Re: AMBER: non bond list overflow

From: David A. Case <>
Date: Mon, 6 Feb 2006 22:37:59 -0800

On Mon, Feb 06, 2006, Kenley Barrett wrote:
> I recently tried to run a minimization of a large system (about 12000 heavy
> atoms in the solute and then about 30000 water molecules). The minimization
> stopped with the following error:
> * NB pairs 191 17999833 exceeds capacity ( 18000000) 0
> EWALD BOMB in subroutine ewald_list
> Non bond list overflow!
> check MAXPR in sizes.h
> I looked for the sizes.h file in $AMBERHOME/src/sander and couldn't find it.

I guess we need to know what version of Amber you have or are running.
Amber 7 is the last version that had the error message "check MAXPR in
sizes.h", and it *does* have a sizes.h file in amber7/src/sander.

Amber 8 does not have either the error message, nor the sizes.h file.

Is it possible that you are running an executable verison of amber7, but that
$AMBERHOME points to the source code for Amber 8? Other than that, I can't
really think how the situation you describe could happen. [Doesn't mean that
it can't/didn't happen some other may just be my lack of imagnation.]
If this doesn't help, let us know which version you are using.


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Received on Wed Feb 08 2006 - 06:10:04 PST
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