Hi, I seem to solve this problem by increasing the
MAX_ISTACK to 600000. Thanks for everyone's help.
Eric
--- eric hu <erichu_linux_at_yahoo.com> wrote:
> 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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Received on Tue Jun 11 2002 - 12:42:19 PDT
