AMBER Archive (2002)

Subject: About the sander_classic calculation

From: Alan Leo (ralyboy_at_sohu.com)
Date: Thu Apr 04 2002 - 15:32:34 CST

Hi, everyone:

I am using sander_classic in AMBER6 to do MD, It doesnot work at all.
The output file error message is listed as following:

*******
| Memory Use Allocated Used
| Real 3700000 948908
| Hollerith 600000 219175
| Integer 2000000 611602 (static)

| Max Nonbonded Pairs: 9000000 packed 2 to a machine word
 ERROR: MXAAVF in avfrc.h is smaller than the 26357 atoms in this molecule.
*******

My input file is shown as following to do 600ps MD:

*******
 &cntrl
  timlim = 999999., nmrmax = 0,
  ntx = 7, irest = 1, ntrx = 1, ntxo = 1,
  ntpr = 50, ntwr = 0, ntwx = 500, ntwv = 0,
  ntwe = 50, ntwxm = 999999, ntwvm = 999999, ntwem = 999999,
  ioutfm = 0, ntwprt = 0,

  ntf = 2, ntb = 2, idiel = 1, dielc = 1.0,
  cut = 9.0, ntnb = 1, nsnb = 25, ntid = 0,
  scnb = 2.0, scee = 1.2, cut2nd = 0.0,

  isftrp = 0, rwell = 0.0,

  ipol = 0,

  ibelly = 0, ntr = 0,

  imin = 0,

  nrun = 4, nstlim = 100000, ndfmin = 6, ntcm = 1,
  nscm = 0, init = 4, t = 0.0, dt = 0.0015,

  temp0 = 400.0, tempi = 400.0, ig = 71477, heat = 0.0,
  ntt = 5, isolvp = 0, dtemp = 0.0,
  tautp = 0.1, tauts = 0.1, vlimit = 20.0,

  tauv0 = 0.0, tauv = 0.1, vzero = 0.0,

  ntp = 1, pres0 = 1.0, comp = 44.6,
  taup = 0.2, npscal = 0,

  ntc = 2, tol = 1.d-4 ,

  imgslt = 0, iftres = 1, jfastw = 0,

 &end
********

Who can tell me what is the matter with my calculation?

Many thanks in advance!

Sincerely yours
Alan