AMBER Archive (2002)

Subject: Re: cold belly run error

From: eric hu (erichu_linux_at_yahoo.com)
Date: Tue Jun 11 2002 - 12:41:47 CDT

I increased the size of MAXINT to 300000 which should
be enough. But the problem is the memory requirment
seems to increase too!

 Static Integer Memory requirement of: 4795674
exceeds MAXINT of 3000000
######
--- Asim Okur <aokur_at_ic.sunysb.edu> wrote:
> 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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>

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