forked from lijiext/lammps
63 lines
2.1 KiB
Plaintext
63 lines
2.1 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 property/molecule command :h3
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[Syntax:]
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compute ID group-ID property/molecule input1 input2 ... :pre
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ID, group-ID are documented in "compute"_compute.html command :ulb,l
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property/molecule = style name of this compute command :l
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input = one or more attributes :l
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possible attributes = mol :pre
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mol = molecule ID :pre
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:ule
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[Examples:]
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compute 1 all property/molecule mol :pre
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[Description:]
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Define a computation that stores the specified attributes as global
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data so it can be accessed by other "output
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commands"_Section_howto.html#4_15 and used in conjunction with other
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commands that generate per-molecule data, such as "compute
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com/molecule"_compute_com_molecule.html and "compute
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msd/molecule"_compute_msd_molecule.html.
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The {mol} attribute generates a list of molecule IDs in ascending
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order for any molecule with one or more of its atoms in the specified
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group. This list and ordering of molecule IDs will be consistent with
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the ordering produced by other compute commands that generate
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per-molecule datums. Thus this attribute can be used to produce
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molecule IDs as labels for those datums when they are output to a
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file, e.g. by the "fix ave/time"_fix_ave_time.html command.
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[Output info:]
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This compute calculates a global vector or global array depending on
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the number of input values. The length of the vector or number of
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rows in the array is the number of molecules. If a single input is
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specified, a global vector is produced. If two or more inputs are
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specified, a global array is produced where the number of columns =
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the number of inputs. The vector or array can be accessed by any
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command that uses global values from a compute as input. See "this
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section"_Section_howto.html#4_15 for an overview of LAMMPS output
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options.
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The vector or array values will be integers that correspond to the
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specified attribute.
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[Restrictions:] none
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[Related commands:] none
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[Default:] none
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