AMBER Archive (2006)

Subject: AMBER: Error in the MD run

From: Ananda Rama Krishnan Selvaraj (ananda.selvaraj_at_chemie.uni-halle.de)
Date: Tue Apr 18 2006 - 01:13:04 CDT

Dear Amber Members,

we are getting the follwoing error in the MD run..

-------------------------------------------------------------------------------
--------------------------------------------------------------------------------
   2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

                                                                       
        

General flags:
     imin = 0, nmropt = 0

Nature and format of input:
     ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
     ntxo = 1, ntpr = 100, ntrx = 1, ntwr =
    500
     iwrap = 0, ntwx = 100, ntwv = 0, ntwe =
      0
     ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat=
     0

Potential function:
     ntf = 1, ntb = 1, igb = 0, nsnb =
     25
     ipol = 0, gbsa = 0, iesp = 0
     dielc = 1.00000, cut = 5.00000, intdiel = 1.00000
     scnb = 2.00000, scee = 1.20000

Frozen or restrained atoms:
     ibelly = 0, ntr = 0

Molecular dynamics:
     nstlim = 10000, nscm = 1000, nrespa = 1
     t = 0.00000, dt = 0.00100, vlimit = 20.00000

Berendsen (weak-coupling) temperature regulation:
     temp0 = 300.00000, tempi = 300.00000, tautp = 1.00000

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme =
      1
     vdwmeth = 1, eedmeth = 1, netfrc = 1
     Box X = 100.000 Box Y = 50.000 Box Z = 100.000
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 100 NFFT2 = 50 NFFT3 = 100
     Cutoff= 5.000 Tol =0.100E-04
     Ewald Coefficient = 0.57355
     Interpolation order = 4

--------------------------------------------------------------------------------
   3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                       
        
 begin time read from input coords = 0.000 ps

 Number of triangulated 3-point waters found: 0

     Sum of charges from parm topology file = 0.00000000
     Forcing neutrality...

--------------------------------------------------------------------------------
   4. RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8719E-11 at 2.851960
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST = 1675
| TOTAL SIZE OF NONBOND LIST = 1675
 Exceeding lastrst in get_stack
   lastrst = 1071918
   top_stk= 1071918
   isize = 100
   request= 1072018
  Increase lastrst in the &cntrl namelist
-------------------------------------------------------------------------------

could anyone say a reason for this error.

thanks
Anand

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