triclinic and nve/sphere not working

Submitted by jagan1mohan on Fri, 03/06/2020 - 18:47

Hello Dev Team,

Greetings. I'm facing this issue where I loose particles from a periodic boundary of a triclinic box even though I do not impose any forces. I'm using two input files. First one introduces 483 particles into an orthogonal box with a volume fraction of 0.15 and then I shrink this box to quarter of its length in only x-direction. Please see attached figure for last configuration in which forces, velocities are non-zero and force magnitude on few particles is quite high.

In second input file, I take this configuration as starting point and use nve/sphere to run the case.

For read_data, I edit the text file and add "0 0 0 xy xz yz" before the domain limits to convert it into triclinic box.
For read_restart, I read-in the dat file, perhaps reading a binary file is most accurate, and then I use "change_box all triclinic force" to convert it into triclinc box.

The simulation runs and particles leave triclinic box in all random directions within no time. There is no error message either. My expectation is particles move due to unbalanced forces from first file and eventually come to rest due to friction and restitution.

Can you help me what could have been gone wrong?

Thank you,
Jagan Mohan.

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