forked from lijiext/lammps
46 lines
1.2 KiB
Plaintext
46 lines
1.2 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute etotal/atom command :h3
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[Syntax:]
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compute ID group-ID etotal/atom compute-ID :pre
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ID, group-ID are documented in "compute"_compute.html command
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etotal/atom = style name of this compute command
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compute-ID = ID of compute that calculates per-atom pairwise energy :ul
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[Examples:]
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compute 1 all etotal/atom atomEng :pre
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[Description:]
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Define a computation that computes the total energy (kinetic +
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pairwise) for each atom in a group. This can be output via the "dump
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custom"_dump.html command.
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The kinetic energy for each atom is computed the same way as in the
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"compute ke/atom"_compute_ke_atom.html command, namely as 1/2 m v^2.
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The pairwise energy is not calculated by this compute, but rather by
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the "epair/atom compute"_compute_epair_atom.html specified as the last
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argument of the command.
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Note that the total energy per atom as defined here does not include
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contributions due to bonds, angles, etc that the atom is part of.
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[Restrictions:] none
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[Related commands:]
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"compute epair/atom"_compute_epair_atom.html
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[Default:] none
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