[lammps-users] Question about the lattice space

Dear LAMMPS users,

I encountered a very strange question. In a 3D periodic system, this run is restarted with previous restarting file and only a replicate command is newly used as “replicate 1 1 3”. In the input, the lattice command is defined as

lattice custom 4.390 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0

But in the output, it shows

Lattice spacing in x,y,z = 0.610724 0.610724 0.610724

So the geometry becomes problem.

I used the real units.

Does anyone know why the lattice spacing output like this?

Most appreciate.

Best
Yajie

Dear lammps users,

In my polymer mechanical behavior simulation, I want to get separate stress contribution of the components of virial pressure/stress like stresses from KE part, stresses from dihedral part and soon…

Can someone give some inputes how to do it, if it is possible?

Thanks in Advance!!

Best,

Dhiraj

That looks like the output for lj units when a density of 4.39
is converted to a lattice spacing. Are you sure your script
and/or restart file are using real units and not lj at the point
in time the lattice command is executed?

Steve

The thermo_custom command (pxx, pyy, etc) and compute stress/atom
command and compute temp commands let you access/output components of
the pressure/stress and ke tensor.

Steve

Steve,

Thanks a lot for your reply. Yes, the restart file did use real units. I found the problem can be solved once I define the units as real again in the restarting run.

Yajie