AMBER Archive (2003)

Subject: Re: very important

From: CUI, Guanglei (cuigl_at_morita.chem.sunysb.edu)
Date: Tue Apr 08 2003 - 09:47:55 CDT

Hi,
    You need to check sizes.h in your sander source directory and look
    for MAXINT. Give it a larger number and recompile your sander. Your
    water box is kind of small though.

    Cheers,

    cuigl

On Tue, 8 Apr 2003, Shafinaz wrote:

> Hi
>
> I have encounter a problem with AMBER7.
> My complex contain almost 22000 atoms including 2 A water box. When I tried
> to run SANDER I got the following message.
>
> Static Integer Memory requirement of: 3292602 exceeds MAXINT of 2000000
>
> | Memory Use Allocated Used
> | Real 2000000 1695596
> | Hollerith 400000 133905
> | Integer 2000000 3292602
>
> | Max Nonbonded Pairs: 5400000
> ** Redimension and recompile
>
> Could you please help me how to solve this problem.
>
> I am eagerly waiting for your reply.
> Please reply soon.
>
> Thanks.
>
>
> Shafinaz F. Chowdhury, PhD
> Research Associate,
> Computational Chemistry,
> Biotechnology Research Institute,
> National Research Council of Canada.
> Email: shafinaz_at_bri.nrc.ca
> Tel: 514 496 6338
> Fax: 514 496 5174
>
>
> 

-- 
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790