AMBER Archive (2003)

Subject: Re: AMBER: minimization error

From: David A. Case (case_at_scripps.edu)
Date: Fri Sep 12 2003 - 16:19:48 CDT

On Fri, Sep 12, 2003, Venkata S Koppuravuri wrote:

> I got the following error (in min.out file) when i tried to minimize
> one of my structures and the minimization process stopped.
>
> ------------------------------
> Exceeding lastist in get_istack
> lastist = 6000000
> top_stk= 5846600
> isize = 184346
> request= 6030946
> Increase lastist in the &cntrl namelist
> --------------------------------
>
> can someone please explain me what this error is and how to solve it.

You need to add a "lastist" value to your cntrl namelist, and have it be
at least as big as 6030946, probably start with something like 10 million
or so. Unfortunately, you can't tell how big it really needs to be until
sander stops complaining; then it prints out the maximum stack it used in
the output. [This will get fixed in the next release.]

..good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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