diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 91910ccdaa..753f4cdd01 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -33,6 +33,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`body/local ` * :doc:`bond ` * :doc:`bond/local ` + * :doc:`born/matrix ` * :doc:`centro/atom ` * :doc:`centroid/stress/atom ` * :doc:`chunk/atom ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 9edd7e8474..7b4e3967eb 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -179,6 +179,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`body/local ` - attributes of body sub-particles * :doc:`bond ` - energy of each bond sub-style * :doc:`bond/local ` - distance and energy of each bond +* :doc:`born/matrix ` - second derivative or potential with respect to strain * :doc:`centro/atom ` - centro-symmetry parameter for each atom * :doc:`centroid/stress/atom ` - centroid based stress tensor for each atom * :doc:`chunk/atom ` - assign chunk IDs to each atom diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst index 1f91f6bf04..6d13b51a48 100644 --- a/doc/src/compute_born_matrix.rst +++ b/doc/src/compute_born_matrix.rst @@ -109,6 +109,9 @@ The array values calculated by this compute are all "extensive". Restrictions """""""""""" +This compute is part of the EXTRA-COMPUTE package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` page for more info. + The Born term can be decomposed as a product of two terms. The first one is a general term which depends on the configuration. The second one is specific to every interaction composing your forcefield (non-bonded, @@ -124,8 +127,8 @@ none .. _VanWorkum: -K.Van Workum et al. J. Chem. Phys. 125 144506 (2006) +**(Van Workum)** K. Van Workum et al., J. Chem. Phys. 125 144506 (2006) .. _Voyiatzis: -E.Voyiatzis, Computer Physics Communications 184(2013)27-33 +**(Voyiatzis)** E. Voyiatzis, Computer Physics Communications 184(2013)27-33 diff --git a/src/.gitignore b/src/.gitignore index a9eef4b371..b601f3a3fd 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -435,6 +435,8 @@ /compute_basal_atom.h /compute_body_local.cpp /compute_body_local.h +/compute_born_matrix.cpp +/compute_born_matrix.h /compute_cnp_atom.cpp /compute_cnp_atom.h /compute_damage_atom.cpp diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.h b/src/EXTRA-COMPUTE/compute_born_matrix.h index 993e8972c0..caac7ca993 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.h +++ b/src/EXTRA-COMPUTE/compute_born_matrix.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + http://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract