forked from lijiext/lammps
47 lines
1.3 KiB
Plaintext
47 lines
1.3 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 ebond/atom command :h3
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[Syntax:]
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compute ID group-ID ebond/atom :pre
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ID, group-ID are documented in "compute"_compute.html command
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ebond/atom = style name of this compute command :ul
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[Examples:]
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compute 1 all ebond/atom :pre
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[Description:]
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Define a computation that computes the per-atom bond energy for each
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atom in a group.
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The bond energy for each atom is computed by looping over the atoms it
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is bonded to and computing the bond energy associated with the defined
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"bond_style"_bond_style.html command for each I-J bond (divided by 2).
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Thus the sum of per-atom bond energy for all atoms should give the
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total bond energy of the system.
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If two atoms are bonded and only one of them is in the compute group,
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the energy of the bond is included in the per-atom energy of the atom
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in the group.
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Computation of per-atom bond energy requires a loop thru the bond list
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and inter-processor communication, so it can be inefficient to
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compute/dump this quantity too frequently or to have multiple
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compute/dump commands, each of a {ebond/atom} style.
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[Restrictions:] none
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[Related commands:] none
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[Default:] none
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