incorporate compute_pe_e3b into compute_pair

"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,

"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 -

"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, and an example script can be found in the examples/USER/e3b directory.

: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

   compute_pair_local

   compute_pe

   compute_pe_atom

   compute_pe_e3b

   compute_plasticity_atom

   compute_pressure

   compute_pressure_cylinder

If the neigh setting is too small, the simulation will fail with the error "neigh is too small".

If the neigh setting is too large, the pair style will use more memory than necessary.

This pair style makes 4 different contributions to the potential energy from the E2, Ea, Eb, and Ec terms above.

The value of each of these terms can be computed using "compute pe/e3b"_compute_pe_e3b.html.

This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 4.

The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term.

See the examples/USER/e3b directory for a complete example script.

[Related commands:]

"pair_coeff"_pair_coeff.html, "compute pe/e3b"_compute_pe_e3b.html

"pair_coeff"_pair_coeff.html, "compute pair"_compute_pair.html

[Default:]