forked from lijiext/lammps
60 lines
1.9 KiB
Plaintext
60 lines
1.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Section_commands.html#comm)
|
|
|
|
:line
|
|
|
|
compute pe command :h3
|
|
|
|
[Syntax:]
|
|
|
|
compute ID group-ID pe keyword ... :pre
|
|
|
|
ID, group-ID are documented in "compute"_compute.html command
|
|
pe = style name of this compute command
|
|
zero of more keywords may be appended
|
|
keyword = {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} :ul
|
|
|
|
[Examples:]
|
|
|
|
compute 1 all pe
|
|
compute molPE all bond angle dihedral improper :pre
|
|
|
|
[Description:]
|
|
|
|
Define a computation that calculates the potential energy of the
|
|
entire system of atoms. The specified group must be "all". See the
|
|
"compute epair/atom"_compute_epair_atom.html "compute
|
|
ebond/atom"_compute_ebond_atom.html or commands if you want per-atom
|
|
energies. These per-atom values could be summed for a group of atoms
|
|
via the "compute sum"_compute_sum.html command.
|
|
|
|
The energy is calulated by the various pair, bond, etc potentials
|
|
defined for the simulation. If no extra keywords are listed, then the
|
|
potential energy is the sum of pair, bond, angle, dihedral, improper,
|
|
and kspace (long-range) energy. If any extra keywords are listed,
|
|
then only those components are summed to compute the potential energy.
|
|
|
|
Various fixes can contribute to the total potential energy of the
|
|
system. See the doc pages for "individual fixes"_fix.html for
|
|
details. The {thermo} option of the
|
|
"compute_modify"_compute_modify.html command determines whether these
|
|
contributions are added into the computed potential energy. If no
|
|
keywords are specified the default is {yes}. If any keywords are
|
|
specified, the default is {no}.
|
|
|
|
A compute of this style with the ID of "thermo_pe" is created when
|
|
LAMMPS starts up, as if this command were in the input script:
|
|
|
|
compute thermo_pe all pe :pre
|
|
|
|
See the "thermo_style" command for more details.
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:] none
|
|
|
|
[Default:] none
|