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Re: [lammps-users] PKA cascade time step
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Re: [lammps-users] PKA cascade time step

From: Julien Guénolé <julien.guenole@...4839...>
Date: Sat, 16 Dec 2017 21:53:12 +0100

Le 16/12/2017 à 15:50, ‪Meral Sharkas‬ ‪ via lammps-users a écrit :
Dear LAMMPS users, 

I am trying to do a radiation damage in a crystal lattice. Due to the high initial energy of the PKA, I am aware that the primary time step will be small, around nearly 1 fs and then it will increase after the PKA loses most of its energy. I am aware that we need to use fix dt/reset to set this variable time step, my question is if I am simulating under NVE ensemble, can I use fix nve/limit instead of using fix dt/reset command?

As suggested by Axel, the fix dt/reset is THE good way to do it. And 1 fs is indeed usually VERY large for the PKA...
Also, the litterature on irradiation by MD usually mention the maximum atomic displacement that is allowed during one step of dynamics. So follow these indications !


Thank you in advance...

Best regards