MAXINT problem

From: yuan bo <>
Date: Fri 14 Feb 2003 21:51:13 -0800 (PST)

Dear Amber users
I am sumilating one protein in water. Thy system have
8800 water molecules added by solvatebox
command(buffer is 10 angstrom) and have 30000 total
atoms. In order to run the system using amber 6, I
have to change some value in sizes.h file. these
values are changed as follows:
      parameter (MAXREA=6500000)
      parameter (MAXINT=3000000)
      parameter (MAXHOL=600000)
      parameter (MAXPR=50000000)
      parameter (MAXDUP=15000)
      parameter (MAX_RSTACK=2500000)
      parameter (MAX_ISTACK=150000)
      parameter (MAX_STACK_PTRS=200)
      parameter (MAX_HEAP_PTRS=200)

MAXPR is set based on the principle: MAXPR >
The first question is :Are these parameters
  Then I use " make install" command in sander
directory to reinstall sander. But when I run
minimization, the computation is died. my input file
is below:

imin=1, maxcyc=5000, cut=10.0, ncyc=100, ntmin=1,
ibelly=1, ntpr=100, npscal=1
RES 240 242 283 9041

And the final output is following:
 APPROXIMATING switch and d/dx switch using CUBIC
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to
| CHECK switch(x): max rel err = 0.3056E-14 at
| CHECK d/dx switch(x): max rel err = 0.8711E-11
at 2.747560
     Total number of mask terms = 45519
     Total number of mask terms = 91038
| Total Ewald setup time = 0.12000000


As output above, I find no any error information
presented, so I don't know why the calculation is

  Then I try to change cutoff=10.0 to 8.0 in input
file and run once more. But the run still died at the
beggining with error information:

     Static Integer Memory requirement of: 2302488
exceeds MAXINT of 2000000

| Memory Use Allocated Used
| Real 2500000 2189632
| Hollerith 600000 188401
| Integer 2000000 2302488

| Max Nonbonded Pairs:15000000
  ** Redimension and recompile

But I already set MAXINT=3000000 in sizes.h file, why
error information still tell MAXINT=2000000. How I fix
the problem?
Anyone help me? Thanks very much


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Received on Fri Feb 14 2003 - 21:51:13 PST
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