These lines in an input script should yield that result. I.e. the -last 2 columns of thermo output will be the same: +
These lines in an input script for a 3d system should yield that +result. I.e. the last 2 columns of thermo output will be the same:
compute peratom all stress/atom compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt index bc8826d45e..1fa6c174f9 100644 --- a/doc/compute_stress_atom.txt +++ b/doc/compute_stress_atom.txt @@ -80,12 +80,12 @@ 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 easy to compute in a deformed solid or a liquid. Thus, if the diagonal components of the per-atom stress tensor are summed for all -atoms in the system and the sum is divided by 3V, where V is the -volume of the system, the result should be -P, where P is the total -pressure of the system. +atoms in the system and the sum is divided by dV, where d = dimension +and V is the volume of the system, the result should be -P, where P is +the total pressure of the system. -These lines in an input script should yield that result. I.e. the -last 2 columns of thermo output will be the same: +These lines in an input script for a 3d system should yield that +result. I.e. the last 2 columns of thermo output will be the same: compute peratom all stress/atom compute p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]