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add more explicit note about lack of support for pair styles in compute centroid/stress/atom

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Axel Kohlmeyer
2020-04-21 12:44:13 -04:00
parent 9f923c51f8
commit ea31fc11a6
1 changed files with 9 additions and 9 deletions
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doc/src/compute_stress_atom.rst
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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
""""""""""""""""