50 lines
2.2 KiB
Plaintext
50 lines
2.2 KiB
Plaintext
"Higher level section"_Modify.html - "LAMMPS WWW Site"_lws - "LAMMPS
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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,Commands_all.html)
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:line
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Compute styles :h3
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Classes that compute scalar and vector quantities like temperature
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and the pressure tensor, as well as classes that compute per-atom
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quantities like kinetic energy and the centro-symmetry parameter
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are derived from the Compute class. New styles can be created
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to add new calculations to LAMMPS.
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Compute_temp.cpp is a simple example of computing a scalar
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temperature. Compute_ke_atom.cpp is a simple example of computing
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per-atom kinetic energy.
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Here is a brief description of methods you define in your new derived
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class. See compute.h for details.
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init: perform one time setup (required)
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init_list: neighbor list setup, if needed (optional)
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compute_scalar: compute a scalar quantity (optional)
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compute_vector: compute a vector of quantities (optional)
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compute_peratom: compute one or more quantities per atom (optional)
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compute_local: compute one or more quantities per processor (optional)
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pack_comm: pack a buffer with items to communicate (optional)
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unpack_comm: unpack the buffer (optional)
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pack_reverse: pack a buffer with items to reverse communicate (optional)
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unpack_reverse: unpack the buffer (optional)
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remove_bias: remove velocity bias from one atom (optional)
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remove_bias_all: remove velocity bias from all atoms in group (optional)
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restore_bias: restore velocity bias for one atom after remove_bias (optional)
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restore_bias_all: same as before, but for all atoms in group (optional)
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pair_tally_callback: callback function for {tally}-style computes (optional).
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memory_usage: tally memory usage (optional) :tb(s=:)
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Tally-style computes are a special case, as their computation is done
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in two stages: the callback function is registered with the pair style
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and then called from the Pair::ev_tally() function, which is called for
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each pair after force and energy has been computed for this pair. Then
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the tallied values are retrieved with the standard compute_scalar or
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compute_vector or compute_peratom methods. The USER-TALLY package
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provides {examples}_compute_tally.html for utilizing this mechanism.
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