AMBER Archive (2007)

Subject: AMBER: vlimit error

From: Amit Kumar (amitkumar346_at_gmail.com)
Date: Fri Mar 16 2007 - 17:10:06 CST

Hi Amber users,

I am running 1ns MD simulation. The simulation seems to be running fine. But
on checking the mdout file I find following message in between the two time
step.

vlimit exceeded for step 397501; vmax = **********

vlimit exceeded for step 397502; vmax = 35430.8900

vlimit exceeded for step 397503; vmax = 8418.3041

vlimit exceeded for step 397504; vmax = **********

vlimit exceeded for step 397505; vmax = **********

vlimit exceeded for step 397506; vmax = 20384.1269

vlimit exceeded for step 397507; vmax = 1778.8641

I don`t have much experience in running MD simulation, and have no idea what
it means. My input parameter file for the simulation is

&cntrl

  imin = 0, ntb = 0,

  igb = 5, ntpr = 100, ntwx = 1000,

  ntt = 3, gamma_ln = 1.0,

  tempi = 300.0, temp0 = 300.0,

  nstlim = 500000, dt = 0.002,

  cut = 999, ntwr = 500,

 /
Does these error suggest some problem with simulation.

I have another question. Few times it has happened to me that the 1ns
simulation has run to completion, which i can say since i have energy values
in mdout file for 1ns timeperiod. But when i open the restrt file which is
set to record the crd every 2ns, does show the final crd as 1ns, but for
930ps. I am not sure why this problem has been occuring again and again. I
will appreciate if some one can suggest me something.

Amit

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