Dear All,
I am using this script to simulate crack propagation in FCC Ni. The code is running and I am able to get the snapshots from XMOVIE. But I am not getting actual profile
Also find attached the result of simulation i am getting and the desired profile.
Please can any one suggest where I am going wrong in the script given below.
Dear All,
I am using this script to simulate crack propagation in FCC Ni. The code is
running and I am able to get the snapshots from XMOVIE. But I am not
getting actual profileAlso find attached the result of simulation i am getting and the desired
profile.Please can any one suggest where I am going wrong in the script given below.
several things.
however the main problem is probably not the input,
but how it got put together. you have to realize that
running MD simulations requires that you know what
you put in your input, but your input is obviously hacked
together from different pieces without really knowing
what you are doing.
MD is strictly: GIGO, i.e. garbage in, garbage out.
and a simulation input that is syntactically correct,
i.e. doesn't create an error message and crashes,
doesn't have to be semantically correct, i.e. produce
a meaningful simulation. this is something that
cannot be taught over a mailing lists. you have to
sit down and study, e.g. from a text book.
the two most striking problems are that you seem to
be using an input for reduced units, yet eam potentials
require the use of metal units. without the correct units
settings, you simulation will be complete nonsense.
the second issue is that you run for only 500 steps.
have you thought about how much that would be in
real time? have you thought about equilibration?
this list can go on...
cheers,
axel.
Thankyou for the suggestion sir. I will do so.
Agraj