[lammps-users] Per-atom virial

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1

Hey everyone,

Does anyone know how to fix the error "Per-atom viral was not tallied
on needed timestep"? I'm using free boundary conditions in the X and Y
directions and periodic boundary conditions in the Z direction for my
system. During simulation, the actual volume changes (dimensions in
the X and Y directions both decrease nonuniformly). However, by
default, LAMMPS uses for pressure calculation the total volume of the
simulation box, which is always larger than the actual volume in my
case. So I need to dump the local stress tensor for each atom to
calculate the actual stress. I've already used the command compute
stress/atom for per-atom virial. But why does the error occur?

Thank you.

Best,
Ting

2

Are you using the most current version of LAMMPS?
This issue has been addressed by previous patches. If so,
then please post as small,simple,quick an input script
that illustrates the problem (with a data file if needed).

Ste

3

Hey Steve,
Thank you. I didn't use the most current version of LAMMPS for this
simulation.I will first try the newest one and see whether it can
solve the problem.

Best,
Ting

4

Hey,
I tried the most current version. And the error no longer exists. Thank you.

Best,
Ting

2009/8/14 T GE <[email protected]...>: