AMBER Archive (2005)

Subject: AMBER: Error in MD run!

From: Ananda Rama Krishnan Selvaraj (ananda.selvaraj_at_chemie.uni-halle.de)
Date: Fri Sep 02 2005 - 05:42:54 CDT

Dear Amber Users,
                     i have tried to do the MD simulation of organic
molcules (about 14592 atoms). i am got the following error..

          -------------------------------------------------------
          Amber 7 SANDER Scripps/UCSF 2002
          -------------------------------------------------------

| Fri Sep 2 12:35:40 2005

  [-O]verwriting output

File Assignments:
| MDIN: dyn.in
       
| MDOUT: sander.out
       
|INPCRD: inpcrd
       
| PARM: prmtop
       
|RESTRT: dyn.rst
       
| REFC: refc
       
| MDVEL: mdvel
       
| MDEN: mden
       
| MDCRD: mdcrd
       
|MDINFO: mdinfo
       
|INPDIP: inpdip
       
|RSTDIP: rstdip
       

 
 Here is the input file:
 
MD_simulation (heating)
       
 &cntrl
       
   imin = 0, irest = 0, ntx = 1,
       
   ntt = 1, temp0 = 300.0, tautp = 1.0,
       
   ntp = 2, pres0 = 1.0, taup = 0.2,
       
   ntb = 1, ntc = 2, tol = 0.00001, ntf = 2,
       
   nstlim = 60000,
       
   tempi = 0.0, dt = .001,
       
   cut = 8.0,
       
   ntpr = 200, ntwx = 200,
       
 &end
       
END
       

--------------------------------------------------------------------------------
   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags: ISTAR2 MPI
        
 getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
| New format PARM file being parsed.
| Version = 1.000 Date = 09/02/05 Time = 10:15:16
 NATOM = 14592 NTYPES = 8 NBONH = 7168 MBONA = 7936
 NTHETH = 16128 MTHETA = 9984 NPHIH = 25342 MPHIA = 15104
 NHPARM = 0 NPARM = 0 NNB = 76544 NRES = 128
 NBONA = 7936 NTHETA = 9984 NPHIA = 15104 NUMBND = 13
 NUMANG = 20 NPTRA = 16 NATYP = 10 NPHB = 0
 IFBOX = 0 NMXRS = 114 IFCAP = 0 NEXTRA = 0

     Static Integer Memory requirement of:13815257 exceeds MAXINT of
2000000

| Memory Use Allocated Used
| Real 2000000 1071496
| Hollerith 400000 87682
| Integer 2000000 13815257

| Max Nonbonded Pairs: 5400000
  ** Redimension and recompile

so i tried to reduce the cutoff value..but the result was the
same..could anyone tell the reason for this error...anand

ANANDA RAMA KRISHNAN .S
PhD Student
c/o. Prof. Rudolf Friedemann
Department of organic chemistry
Martin Luther university
Kurt-mothes-str.2
D-06120 Halle (saale),Germany
e-mail: ananda.selvaraj_at_chemie.uni-halle.de
Ph(lab) : (+int) 345 - 5525683
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