AMBER Archive (2003)

Subject: Re: Sander error

From: Natasja Brooijmans (nbrooij_at_itsa.ucsf.edu)
Date: Tue Jun 17 2003 - 13:44:53 CDT

In the sizes.h file in the sander src code directory.

Natasja Brooijmans, Ph.D.
Visiting Post-Doctoral Scholar
Kuntz Laboratory
Department of Pharmaceutical Chemistry
University of California, San Francisco
San Francisco, CA 94143-2240
phone: 415-476 3986
fax: 415-502 1411
e-mail: nbrooij_at_itsa.ucsf.edu

On Tue, 17 Jun 2003, Yuhui Cheng wrote:

> Hi, everyone,
> When I run sander in Amber7 in a linux cluster, I
> got the below error information in the "md.out" file:
> " Real Memory requirement of: 2684872 exceeds MAXREA
> of 2000000
>
> Static Integer Memory requirement of: 2394401
> exceeds MAXINT of 2000000
>
> | Memory Use Allocated Used
> | Real 2000000 2684872
> | Hollerith 400000 242658
> | Integer 2000000 2394401
>
> | Max Nonbonded Pairs: 5400000
> ** Redimension and recompile "
> How can I reset MAXREA and MAXINT ?
> Thanks.
>
> Cheers,
> Rhett
>
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