add more explicit note about lack of support for pair styles in compute centroid/stress/atom (ea31fc11) · Commits · 郑智淋 / lammps

doc/src/compute_stress_atom.rst

+9 −9

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		@@ -2,6 +2,7 @@

		compute stress/atom command
		===========================

		compute centroid/stress/atom command
		====================================

		@@ -223,15 +224,14 @@ The per-atom array values will be in pressure\*volume

		Restrictions
		""""""""""""
		Currently, compute centroid/stress/atom does not support
		pair styles with many-body interactions,
		such as :doc:`Tersoff <pair_tersoff>`,
		and LAMMPS will generate an error in such cases.
		In principal, equivalent formulation
		to that of angle, dihedral and improper contributions
		in the virial :math:`W_{ab}` formula
		can also be applied to the many-body pair styles,
		and is planned in the future.

		Currently (Spring 2020), compute centroid/stress/atom does not support
		pair styles with many-body interactions, such as :doc:`Tersoff
		<pair_tersoff>`, or pair styles with long-range Coulomb interactions.
		LAMMPS will generate an error in such cases. In principal, equivalent
		formulation to that of angle, dihedral and improper contributions in the
		virial :math:`W_{ab}` formula can also be applied to the many-body pair
		styles, and is planned in the future.

		Related commands
		""""""""""""""""