AMBER Archive (2003)

Subject: EWALD BOMB

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Mon May 26 2003 - 09:27:07 CDT

Dear all,

 Following the tutorial in AMBER website,in the MD
simulation using belly (at 940th step), the simulation
was stoped with error message
 
  EWALD BOMB in subroutine ewald_list
  volume of ucell too big, too many subcells
  list grid memory needs to be reallocated, restart
sander

(see input below, I am using AMBER7 on linux machine)

Could you give me some advices how to solve this
problem?
Thanks a lot
TK

# MD with heating to 500K and then cooling down back
to
300K
 &cntrl

This is input file:

initial dynamics w/ belly on DNA, model1, 9.0 cut
 &cntrl

  ntx = 1, irest = 0, ntrx = 1,
ntxo = 1,
  ntpr = 10, ntwx = 500, ntwv = 0,
ntwe = 0,

  ntf = 2, ntb = 2,
  cut = 9.0, nsnb = 10,

  ibelly = 1, ntr = 0,

  nstlim = 12500,
  nscm = 0,
  t = 0.0, dt = 0.002,

  temp0 = 300.0, tempi = 100.0,
  ig = 71277, heat = 0.0,
  ntt = 1,
  tautp = 0.5,
  vlimit = 20.0,

  ntp = 1, pres0 = 1.0, comp = 44.6,
  taup = 0.5, npscal = 1,

  ntc = 2, tol = 0.000001,

  nmropt = 1,

 &end
 &wt
   type='TEMP0', istep1=0, istep2=1000,
                 value1=100.0, value2=300.0,
 &end
 &wt
   type='TEMP0', istep1=1000, istep2=12500,
                 value1=300.0, value2=300.0,
 &end
 &wt
   type='END',
 &end
 &rst
   iat=0,
 &end
Allowing only the water and counterions to move in the
belly
RES 16 2909
END
END

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