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Re: [lammps-users] Does Timestep (time units) matter in a uniaxial tensile simulation using ReaxFF?
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Re: [lammps-users] Does Timestep (time units) matter in a uniaxial tensile simulation using ReaxFF?


From: Anubhav Roy <aroy13@...3211...>
Date: Thu, 5 Oct 2017 11:27:30 -0500

Hello,
  I am using Periodic BC only. I am using ReaxFF for fracture simulations. Now bigger timestep wont allow me to get high-resolution outputs but if I want to look at the bigger picture, mechanisms should not be affected right? 
Thanks
Anubhav Roy



On Oct 5, 2017, at 7:18 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:



On Wed, Oct 4, 2017 at 11:37 PM, Anubhav Roy <aroy13@...3211...> wrote:
Hello,
  I was thinking of decreasing the strain rate for an uniaxial tensile test which demands an increase of timestep considering same simulation time and adjusting the same intermediate equilibration time periods too. Now for ReaxFF probably the recommended timestep is 0.1 femtoseconds. Will it hamper the simulation if I increase it may be four or eight times by using 0.4 or 0.8 femtoseconds as the timestep.?

​yes. very much so. you have to increase the number of time steps instead.

axel.​

 


Yours Truly
Anubhav Roy
University of Alabama
Department of Aerospace Engineering and Mechanics
Tuscaloosa, U.S. 

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Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.