From 1cb34746cd84311278166498007301086892fdc2 Mon Sep 17 00:00:00 2001
From: sjplimp
compute peratom all stress/atom -compute p all sum c_peratom1 c_peratom2 c_peratom3 -variable press equal -(c_p1+c_p2+c_p3)/(3*vol) +compute p all sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo_style custom step temp etotal press v_press
IMPORTANT NOTE: The per-atom stress does NOT include contributions due diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt index b2cf2f2c7c..e92c1cc33d 100644 --- a/doc/compute_stress_atom.txt +++ b/doc/compute_stress_atom.txt @@ -87,8 +87,8 @@ These lines in an input script 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 sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) +compute p all sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\] +variable press equal -(c_p\[1\]+c_p\[2\]+c_p\[3\])/(3*vol) thermo_style custom step temp etotal press v_press :pre IMPORTANT NOTE: The per-atom stress does NOT include contributions due diff --git a/doc/dump.html b/doc/dump.html index cbe3f9b522..86cfe0dde1 100644 --- a/doc/dump.html +++ b/doc/dump.html @@ -80,7 +80,7 @@ information for atoms in the specified group is dumped. The included. Not all styles support all these options; see details below.
-IMPORTANT NOTE: Vecause periodic boundary conditions are enforced only +
IMPORTANT NOTE: Because periodic boundary conditions are enforced only on timesteps when neighbor lists are rebuilt, the coordinates of an atom written to a dump file may be slightly outside the simulation box. diff --git a/doc/dump.txt b/doc/dump.txt index 19b34bb8cf..ba0224c95f 100644 --- a/doc/dump.txt +++ b/doc/dump.txt @@ -70,7 +70,7 @@ information for atoms in the specified group is dumped. The included. Not all styles support all these options; see details below. -IMPORTANT NOTE: Vecause periodic boundary conditions are enforced only +IMPORTANT NOTE: Because periodic boundary conditions are enforced only on timesteps when neighbor lists are rebuilt, the coordinates of an atom written to a dump file may be slightly outside the simulation box.