AMBER Archive (2004)

Subject: Re: AMBER: NB pairs exceeds?

From: Wu Lei (wulei_at_biophy.nju.edu.cn)
Date: Fri Jul 16 2004 - 03:07:56 CDT

Maybe you should lower the cutoff value or modify the source file to relax the limitation of size of the non-bond list.

good luck!
wulei

----- Original Message -----
From: "Chen" <csong_at_mail.sdu.edu.cn>
To: "amber" <amber_at_scripps.edu>
Sent: Friday, July 16, 2004 3:35 PM
Subject: AMBER: NB pairs exceeds?

> Hi,amber users:
> I met with a problem when I used sander(amber8) to do some simulations.It gave me some information like this:
>
>
> * NB pairs 540 8952737 exceeds capacity ( 8952768) 0
> SIZE OF NONBOND LIST = 8952768
> SANDER BOMB in subroutine nonbond_list
> Non bond list overflow!
> check MAXPR in locmem.f
>
> What's the matter?Is it because that my system is too large? There are altogether 15543 atoms in my system.
>
> Thanks in advance.
>
> 　　　　　　　　
>
>
> 　　　　　　　　Chen
> 　　　　　　　　csong_at_mail.sdu.edu.cn
> 　　　　　　　　　　2004-07-16
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