NTX / IREST inconsistency

From: Bimo Ario Tejo <bimo7_at_linuxmail.org>
Date: Fri 04 Oct 2002 17:11:59 +0200

Dear Amber users,

I got a problem when I restarted the simulation using 500 ps simulated coordinate (Amber7). I need ONLY the coordinates and box size from restart file (.xyz), because I introduce new random number generator seed for subsequent simulation.

Here is the input file:

# unconstrained simulation with constant pressure
  ntx=1, irest=1, ig=10, ntpr=50, ntwr=1000, iwrap=0, ntwx=250,
  ntf=2, ntc=2, tol=0.00000001, ntb=2, igb=0,
  nstlim=1000000, dt=0.001,
  tempi=300.0, temp0=300.0, ntt=1, tautp=0.8,
  ntp=1, pres0=1.0, taup=1.0,

BUT I got this error message in output file:

  NTX / IREST inconsistency
| PLEVEL = 1: runmd parallelization, no EKCMR

 *** input error(s)

Some of my friends tried the same process using Amber 6 and it works. What does *inconsistency* mean? Can I use ntx=1 and irest=1? I don't need velocity from restart file, so I just use ntx=1.

Thank you for help me.


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Received on Fri Oct 04 2002 - 08:11:59 PDT
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