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Re: [lammps-users] atom deposition_segmentation fault (core dumped)
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Re: [lammps-users] atom deposition_segmentation fault (core dumped)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 23 Jun 2017 00:25:51 -0400



On Fri, Jun 23, 2017 at 12:15 AM, Gaoyang <582660199@...3295....> wrote:
Hello everyone!
I want to simulation the process of Ag atoms depositing onto ZnO substrate.
I used the commands of "fix deposit" or "velocity" to control Ag atom to deposit. But in the atoms depostion, "segmentation fault (core dumped)" appears in output screen, and the program stoped. I used to change the timestep and depositing velocity, but it cannot sovle the problem.

This is my log file.


​[...]​

​your log file shows several *extremely* short simulation segments (only 10s of MD steps) until you start depositing.
you should rather start with equilibrating your "host" system. it looks like your system picks up a lot of kinetic energy in just a few time steps. that hints that your system is far from equilibrium and possibly your initial geometry not entirely correct. have you visualized it? has you discussed your simulation setup with somebody local?

after your system is equilibrated, does it conserve total energy (and kinetic energy) well enough when running without a thermostat?

i would not recommend starting deposition of atoms before you have a well working and equilibrated substrate.

axel.

 
--
Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.