AMBER Archive (2008)

Subject: AMBER: Simple Minimization - Error

From: dpandit_at_brandeis.edu
Date: Thu Apr 03 2008 - 14:55:08 CDT

Hi:
I am trying to perform simple minimization but my .out file shows error

Unit 10 Error on OPEN: refc.

I have posted the file message below. I do not understand the error I
receive. Please help!

THX
Deepa

           -------------------------------------------------------
           Amber 9 SANDER 2006
           -------------------------------------------------------

| Run on 04/03/2008 at 15:44:44
   [-O]verwriting output

File Assignments:
| MDIN: min_sol1_amb_apr2.in
| MDOUT: min_sol1_amb_apr2.out
|INPCRD: hgh_sol_apr3.inpcrd
| PARM: hgh_sol_apr3.prmtop
|RESTRT: hgh_sol_apr3.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

  Here is the input file:

Stage 1 - Initial Solvent minimization - Protein Fixed
  &cntrl
   imin=1, maxcyc=200,
   ntpr=5,
   ntr=1,
   restraint_wt = 100.0,
   restraintmask=' :1 - 190',
  /

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

| Flags: MPI
  getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 31.250
| New format PARM file being parsed.
| Version = 1.000 Date = 04/03/08 Time = 15:29:11
  NATOM = 29828 NTYPES = 17 NBONH = 28293 MBONA = 1563
  NTHETH = 3411 MTHETA = 2111 NPHIH = 6556 MPHIA = 5260
  NHPARM = 0 NPARM = 0 NNB = 52449 NRES = 9125
  NBONA = 1563 NTHETA = 2111 NPHIA = 5260 NUMBND = 43
  NUMANG = 88 NPTRA = 42 NATYP = 30 NPHB = 1
  IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0
  NCOPY = 0

| Memory Use Allocated
| Real 2083964
| Hollerith 188095
| Integer 893205
| Max Pairs 9942666
| nblistReal 357936
| nblist Int 1242211
| Total 66992 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals

      BOX TYPE: TRUNCATED OCTAHEDRON

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

General flags:
      imin = 1, nmropt = 0

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

Nature and format of output:
      ntxo = 1, ntpr = 5, ntrx = 1, ntwr
= 500
      iwrap = 0, ntwx = 0, 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 = 8.00000, intdiel = 1.00000
      scnb = 2.00000, scee = 1.20000

Frozen or restrained atoms:
      ibelly = 0, ntr = 1

Energy minimization:
      maxcyc = 200, ncyc = 10, ntmin = 1
      dx0 = 0.01000, drms = 0.00010

Ewald parameters:
      verbose = 0, ew_type = 0, nbflag = 1, use_pme
= 1
      vdwmeth = 1, eedmeth = 1, netfrc = 0
      Box X = 76.548 Box Y = 76.548 Box Z = 76.548
      Alpha = 109.471 Beta = 109.471 Gamma = 109.471
      NFFT1 = 80 NFFT2 = 80 NFFT3 = 80
      Cutoff= 8.000 Tol =0.100E-04
      Ewald Coefficient = 0.34864
      Interpolation order = 4

   Unit 10 Error on OPEN: refc

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