I am trying to setup a simple one particle simulation with periodic boundary conditions (PBC) in LIGGGHTS and LAMMPS. I am finding that the atoms are lost in LIGGGHTS-PUBLIC (v3.8.0 ), whereas the same simulation except for a minor change in the communicate command seems to work fine in LAMMPS (17 Nov 2016). Please let me know if I have to include additional commands when I try to set up PBC in LIGGGHTS. I have attached the minimal examples for your reference.
| Attachment | Size |
|---|---|
 LIGGGHTS input script | 580 bytes |
| LAMMPS input script | 584 bytes |
Daniel Queteschiner | Thu, 07/26/2018 - 13:35
LIGGGHTS vs LAMMPS
a) Use a
blockregion instead ofprism, i.e.region reg block 0 10 0 10 0 10 units boxb) If you want to compare the behaviour of LIGGGHTS and LAMMPS you should use the LAMMPS version that LIGGGHTS is based on, i.e. LAMMPS (23 Nov 2013).
rangr1 | Thu, 07/26/2018 - 15:04
Prism vs Block
The reason I want to use a triclinic box is to do a shear simulation later. Can you let me know the details as to why a block's results should be different from prism's?
Apparently, the input script gives the same result as LAMMPS in v3.4.1 of LIGGGHTS according to my colleague.
Daniel Queteschiner | Thu, 07/26/2018 - 16:31
File a bug report
In that case I suggest to post this as a bug report for the developers at DCS.
jagan1mohan | Sun, 03/08/2020 - 23:34
Hello Daniel and Rangr1
Hello Daniel and Rangr1,
Greetings. In order to use triclinic box with particles, I'm starting with an orthogonal periodic cube filled with particles. When I use nve/sphere in LIGGGHTS, particles stay inside and move across periodic boundary(s) as expected. When I convert this box into triclinic, either by "0 0 0 XY XZ YZ" header or "change_box", I loose all particles within few time steps when I use nve/sphere. Can we identify what could be the solution to address this situation? I want to use this triclinic box to apply shear on XY plane but I'm unable to hold particles within even without any applied forces.
Thank you,
Jagan Mohan.