Note that as defined in the formula, per-atom stress is the negative -of the per-atom pressure tensor. It is also really a stress-volume +of the per-atom pressure tensor. It is also really a stress*volume formulation, meaning the computed quantity is in units of -pressure-volume. It would need to be divided by a per-atom volume to +pressure*volume. It would need to be divided by a per-atom volume to have units of stress (pressure), but an individual atom's volume is not well defined or easy to compute in a deformed solid or a liquid. Thus, if the diagonal components of the per-atom stress tensor are diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt index 22e078de18..d055334842 100644 --- a/doc/compute_stress_atom.txt +++ b/doc/compute_stress_atom.txt @@ -72,9 +72,9 @@ pairwise interactions between 1-4 atoms. The virial contribution of these terms is included in the pair virial, not the dihedral virial. Note that as defined in the formula, per-atom stress is the negative -of the per-atom pressure tensor. It is also really a stress-volume +of the per-atom pressure tensor. It is also really a stress*volume formulation, meaning the computed quantity is in units of -pressure-volume. It would need to be divided by a per-atom volume to +pressure*volume. It would need to be divided by a per-atom volume to have units of stress (pressure), but an individual atom's volume is not well defined or easy to compute in a deformed solid or a liquid. Thus, if the diagonal components of the per-atom stress tensor are