AMBER Archive (2002)

Subject: Re: cold belly run error

From: Asim Okur (aokur_at_ic.sunysb.edu)
Date: Mon Jun 10 2002 - 23:58:30 CDT

you can try increasing the MAXINT in sizes.h in your sander directory
(larger than required) and recompile sander. That should work,

Asim
-------------------------------------------------
Asim Okur
State University of New York - Stony Brook
Chemistry Department
(631) 632 1560

----- Original Message -----
From: "eric hu" <erichu_linux_at_yahoo.com>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Sunday, June 09, 2002 6:55 PM
Subject: cold belly run error

> Hi, I try to run a md with belly after equilibrium and
> minimization. Here is my input.
>
> cold start belly equil
> &cntrl
> IREST = 0, ibelly= 1,
> NTX = 5, TEMPI = 0.0,
> NTB = 0,
> NTT = 1, TEMP0 = 298.0, TAUTP = 1,
> DTEMP = 2.0, NTP = 0,
> NSTLIM= 100000,dt=0.002
> NTC = 2,
> NTF = 2,
> CUT =999.0,
> NTPR = 50, NTWX = 20,
> &end
> -- belly = residues 15A from AcO res 236 plus all H2O
> RES 2 2
> RES 4 4
> ...
>
> I found the following error. I try to run it with
> amber 7 in both linux (200MB) and sgi machines
> (512MB). It gives similar results as following.
>
> Static Integer Memory requirement of: 2516602
> exceeds MAXINT of 2000000
>
> | Memory Use Allocated Used
> | Real 2000000 277810
> | Hollerith 400000 26133
> | Integer 2000000 2516602
>
> | Max Nonbonded Pairs: 5400000
> ** Redimension and recompile
>
>
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