ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update documentation for compute stress/mop/profile

Browse Source
This commit is contained in:
Evangelos Voyiatzis
2023-06-02 19:44:37 +03:00
committed by GitHub
parent e7ae02dd2a
commit c30762ca8b
1 changed files with 3 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/compute_stress_mop.rst
View File

@ -68,7 +68,7 @@ Between one and six keywords can be used to indicate which
contributions to the stress must be computed: total stress (total), kinetic stress (kin), contributions to the stress must be computed: total stress (total), kinetic stress (kin),
configurational stress (conf), stress due to bond stretching (bond), configurational stress (conf), stress due to bond stretching (bond),
stress due to angle bending (angle) and/or due to pairwise non-bonded interactions (pair). stress due to angle bending (angle) and/or due to pairwise non-bonded interactions (pair).
The last three keywords are currently available only for the stress/mop command and not the stress/mop/profile. The angle keyword is currently available only for the stress/mop command and not the stress/mop/profile.
NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID. NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID.
@ -120,8 +120,8 @@ size does not change in time, and axis-aligned planes.
The method only works with two-body pair interactions, because it The method only works with two-body pair interactions, because it
requires the class method pair->single() to be implemented. In requires the class method pair->single() to be implemented. In
particular, compute *stress/mop/profile* does not work with more than particular, compute *stress/mop/profile* does not work with more than
two-body pair interactions, intra-molecular interactions, and long range two-body pair interactions, long range (kspace) interactions and angle/dihedral/improper
(kspace) interactions. Similarly, compute *stress/mop* does not work with more than intramolecular interactions. Similarly, compute *stress/mop* does not work with more than
two-body pair interactions, long range (kspace) interactions and dihedral/improper two-body pair interactions, long range (kspace) interactions and dihedral/improper
intramolecular interactions but works with all bond interactions with the class method intramolecular interactions but works with all bond interactions with the class method
single() implemented and all angle interactions with the class method born_matrix() single() implemented and all angle interactions with the class method born_matrix()