forked from lijiext/lammps
50 lines
1.5 KiB
Plaintext
50 lines
1.5 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 sum/atom command :h3
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[Syntax:]
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compute ID group-ID sum/atom compute-ID1 compute-ID2 ... :pre
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ID, group-ID are documented in "compute"_compute.html command
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sum/atom = style name of this compute command
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compute-ID1, 2, ... = IDs of computes that calculate per-atom quantities :ul
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[Examples:]
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compute 1 all sum/atom atomKE atomEpair atomEbond :pre
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[Description:]
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Define a computation that sums the results of two or more other
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computes for each atom in a group. This is useful for summing atom
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properties such as pairwise energy, bond energy, kinetic energy, etc.
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The resulting values can be accessed by any command that uses per-atom
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computes, e.g. the "dump custom"_dump.html command or "fix
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ave/spatial"_fix_ave_spatial.html command or "fix
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ave/atom"_fix_ave_atom.html command.
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The value of the sum will be 0.0 for atoms not in the specified
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compute group.
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The result of this compute depends on the results generated by the
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other computes that it invokes. E.g. if the other computes each
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generate a scalar value per atom, so will this compute. If the other
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computes each generate a vector of values per atom, so will this
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compute. In the latter case, all the other computes must generate
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per-atom vectors of the same size.
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[Restrictions:] none
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[Related commands:]
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"compute sum"_compute_sum.html
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[Default:] none
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