[lammps-users] Regrading metal nanowire

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1

Dear Sir,
i have created a nanowire by specifying sss bounday condition and want to study the variation of stress on the crossection of the wire with assigning velocity to the one end of the wire by keeping the other end fixed. I am facing the following problems

  1. Atoms are dispersing away if i increase the temperature of the wire from 1K to room temperature for assigning the initial velocity
  2. Is it fine to study the pxx for knowing stress if i apply velocity in x-direction (length direction)
  3. if have taken fix 1 all nve for 5000 (run), minimized by minimize 1.0e−6 1.0e−6 10000 1000 and fix 1 all nvt temp 1.0 1.0 100.0 fro 75000 (assigning velocity)
    but pressure is having non zero value at the starting of the fix nvt which must be zero.
    How can i study the variation of stresses with application of velocity at one end.
2

If you can't run NVE on your intitial geometry without it falling
apart, then you won't be able to do anything else. You need to
figure out why that is happening. It is undoubtably bad input
geometry or a bad input script.

Steve