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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Received on Sun Mar 18 2007 - 06:07:37 PDT
