AMBER Archive (2002)

Subject: cold belly run error

From: eric hu (erichu_linux_at_yahoo.com)
Date: Sun Jun 09 2002 - 17:55:47 CDT

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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