I am planning to a slab simulation in HOOMD, using the trajectory from LAMMPS. To make it easier, I am using real units as LAMMPS. I have converted everything from LAMMPS to HOOMD and checked potentials in zero time step. Both are same. However, the issue now is time step. In LAMMPS, time step = 10 fs was working fine for me. However, it is giving error for me in HOOMD:
**ERROR**: Particle with unique tag 38318 is no longer in the simulation box.
x: 1623.72 y: 579.309 z: 881.171
f.x: 8.61862 f.y: 3.39655 f.z: 0.814704
Local box lo: (-100, -100, -1400)
hi: (100, 100, 1400)
Traceback (most recent call last):
File "runfile.py", line 366, in <module>
File "/raid/codes/python3.7.6/lib/python3.7/site-packages/hoomd/__init__.py", line 242, in run_upto
File "/raid/codes/python3.7.6/lib/python3.7/site-packages/hoomd/__init__.py", line 201, in run
context.current.system.run(int(tsteps), callback_period, callback, limit_hours, int(limit_multiple));
RuntimeError: Error computing cell list
It is giving this after dt>1fs. I have used the different units to change unit of the time step to picoseconds and dt=0.01ps (which is equal to 10fs) was working fine to the same system. I am just wondered if it is some error from HOOMD or from my conversion?