Loading doc/src/Commands_compute.txt +1 −0 Original line number Diff line number Diff line Loading @@ -91,6 +91,7 @@ KOKKOS, o = USER-OMP, t = OPT. "pe/atom"_compute_pe_atom.html, "pe/mol/tally"_compute_tally.html, "pe/tally"_compute_tally.html, "pe/e3b"_compute_pe_e3b.html, "plasticity/atom"_compute_plasticity_atom.html, "pressure"_compute_pressure.html, "pressure/cylinder"_compute_pressure_cylinder.html, Loading doc/src/Commands_pair.txt +1 −0 Original line number Diff line number Diff line Loading @@ -80,6 +80,7 @@ OPT. "dpd/fdt/energy (k)"_pair_dpd_fdt.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, "e3b"_pair_e3b.html, "eam (gikot)"_pair_eam.html, "eam/alloy (gikot)"_pair_eam.html, "eam/cd (o)"_pair_eam.html, Loading doc/src/Eqs/e3b.tex 0 → 100644 +15 −0 Original line number Diff line number Diff line \documentclass[12pt]{article} \usepackage{amsmath} \begin{document} \begin{align*} E =& E_2 \sum_{i,j}e^{-k_2 r_{ij}} + E_A \sum_{\substack{i,j,k,\ell \\\in \textrm{type A}}} f(r_{ij})f(r_{k\ell}) + E_B \sum_{\substack{i,j,k,\ell \\\in \textrm{type B}}} f(r_{ij})f(r_{k\ell}) + E_C \sum_{\substack{i,j,k,\ell \\\in \textrm{type C}}} f(r_{ij})f(r_{k\ell}) \\ f(r) =& e^{-k_3 r}s(r) \\ s(r) =& \begin{cases} 1 & r<R_s \\ \displaystyle\frac{(R_f-r)^2(R_f-3R_s+2r)}{(R_f-R_s)^3} & R_s\leq r\leq R_f \\ 0 & r>R_f\\ \end{cases} \end{align*} \end{document} doc/src/compute.txt +1 −0 Original line number Diff line number Diff line Loading @@ -240,6 +240,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/atom"_compute_pe_atom.html - potential energy for each atom "pe/mol/tally"_compute_tally.html - "pe/tally"_compute_tally.html - "pe/e3b"_compute_pe_e3b.html - potential energy from pair_style e3b "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor "pressure/cylinder"_compute_pressure_cylinder.html - Loading doc/src/compute_pe_e3b.txt 0 → 100644 +60 −0 Original line number Diff line number Diff line "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :line compute pe/e3b command :h3 [Syntax:] compute ID group-ID pe/e3b :pre ID, group-ID are documented in "compute"_compute.html command pe/e3b = style name of this compute command :ul [Examples:] compute 1 all pe/e3b :pre [Description:] Define a computation that calculates the contribution of "pair_style e3b"_pair_e3b.html to the potential energy. The specified group must be "all". See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the "compute reduce"_compute_reduce.html command. The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms. This compute calculates the total e3b contribution to the energy as well as each of the four terms. The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2. See "pair_style e3b"_pair_e3b.html for more details. :line [Output info:] This compute calculates a global scalar (the total e3b energy) and a global vector of length 4 (the four energy terms), which can be accessed by indices 1-4. These values can be used by any command that uses global scalar or vector values from a compute as input. See the "Howto output"_Howto_output.html doc page for an overview of LAMMPS output options. The scalar and vector values calculated by this compute are "extensive" and in energy "units"_units.html. [Restrictions:] This compute must be used with "pair_style e3b"_pair_e3b.html. [Related commands:] "pair_style e3b"_pair_e3b.html, "compute pe"_compute_pe.html, "compute pe/atom"_compute_pe_atom.html [Default:] none Loading
doc/src/Commands_compute.txt +1 −0 Original line number Diff line number Diff line Loading @@ -91,6 +91,7 @@ KOKKOS, o = USER-OMP, t = OPT. "pe/atom"_compute_pe_atom.html, "pe/mol/tally"_compute_tally.html, "pe/tally"_compute_tally.html, "pe/e3b"_compute_pe_e3b.html, "plasticity/atom"_compute_plasticity_atom.html, "pressure"_compute_pressure.html, "pressure/cylinder"_compute_pressure_cylinder.html, Loading
doc/src/Commands_pair.txt +1 −0 Original line number Diff line number Diff line Loading @@ -80,6 +80,7 @@ OPT. "dpd/fdt/energy (k)"_pair_dpd_fdt.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, "e3b"_pair_e3b.html, "eam (gikot)"_pair_eam.html, "eam/alloy (gikot)"_pair_eam.html, "eam/cd (o)"_pair_eam.html, Loading
doc/src/Eqs/e3b.tex 0 → 100644 +15 −0 Original line number Diff line number Diff line \documentclass[12pt]{article} \usepackage{amsmath} \begin{document} \begin{align*} E =& E_2 \sum_{i,j}e^{-k_2 r_{ij}} + E_A \sum_{\substack{i,j,k,\ell \\\in \textrm{type A}}} f(r_{ij})f(r_{k\ell}) + E_B \sum_{\substack{i,j,k,\ell \\\in \textrm{type B}}} f(r_{ij})f(r_{k\ell}) + E_C \sum_{\substack{i,j,k,\ell \\\in \textrm{type C}}} f(r_{ij})f(r_{k\ell}) \\ f(r) =& e^{-k_3 r}s(r) \\ s(r) =& \begin{cases} 1 & r<R_s \\ \displaystyle\frac{(R_f-r)^2(R_f-3R_s+2r)}{(R_f-R_s)^3} & R_s\leq r\leq R_f \\ 0 & r>R_f\\ \end{cases} \end{align*} \end{document}
doc/src/compute.txt +1 −0 Original line number Diff line number Diff line Loading @@ -240,6 +240,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/atom"_compute_pe_atom.html - potential energy for each atom "pe/mol/tally"_compute_tally.html - "pe/tally"_compute_tally.html - "pe/e3b"_compute_pe_e3b.html - potential energy from pair_style e3b "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor "pressure/cylinder"_compute_pressure_cylinder.html - Loading
doc/src/compute_pe_e3b.txt 0 → 100644 +60 −0 Original line number Diff line number Diff line "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :line compute pe/e3b command :h3 [Syntax:] compute ID group-ID pe/e3b :pre ID, group-ID are documented in "compute"_compute.html command pe/e3b = style name of this compute command :ul [Examples:] compute 1 all pe/e3b :pre [Description:] Define a computation that calculates the contribution of "pair_style e3b"_pair_e3b.html to the potential energy. The specified group must be "all". See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the "compute reduce"_compute_reduce.html command. The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms. This compute calculates the total e3b contribution to the energy as well as each of the four terms. The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2. See "pair_style e3b"_pair_e3b.html for more details. :line [Output info:] This compute calculates a global scalar (the total e3b energy) and a global vector of length 4 (the four energy terms), which can be accessed by indices 1-4. These values can be used by any command that uses global scalar or vector values from a compute as input. See the "Howto output"_Howto_output.html doc page for an overview of LAMMPS output options. The scalar and vector values calculated by this compute are "extensive" and in energy "units"_units.html. [Restrictions:] This compute must be used with "pair_style e3b"_pair_e3b.html. [Related commands:] "pair_style e3b"_pair_e3b.html, "compute pe"_compute_pe.html, "compute pe/atom"_compute_pe_atom.html [Default:] none
