2011-08-26 00:17:31 +08:00
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"Previous Section"_Section_start.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_packages.html :c
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2006-09-22 00:22:34 +08:00
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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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3. Commands :h3
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2011-12-09 08:44:47 +08:00
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This section describes how a LAMMPS input script is formatted and the
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input script commands used to define a LAMMPS simulation.
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2006-09-22 00:22:34 +08:00
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2011-08-26 01:01:01 +08:00
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3.1 "LAMMPS input script"_#cmd_1
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3.2 "Parsing rules"_#cmd_2
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3.3 "Input script structure"_#cmd_3
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3.4 "Commands listed by category"_#cmd_4
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3.5 "Commands listed alphabetically"_#cmd_5 :all(b)
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2006-09-22 00:22:34 +08:00
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2011-12-09 08:44:47 +08:00
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:line
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2006-09-22 00:22:34 +08:00
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:line
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2011-08-26 01:01:01 +08:00
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3.1 LAMMPS input script :link(cmd_1),h4
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2006-09-22 00:22:34 +08:00
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LAMMPS executes by reading commands from a input script (text file),
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one line at a time. When the input script ends, LAMMPS exits. Each
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command causes LAMMPS to take some action. It may set an internal
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variable, read in a file, or run a simulation. Most commands have
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default settings, which means you only need to use the command if you
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wish to change the default.
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In many cases, the ordering of commands in an input script is not
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important. However the following rules apply:
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(1) LAMMPS does not read your entire input script and then perform a
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simulation with all the settings. Rather, the input script is read
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one line at a time and each command takes effect when it is read.
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Thus this sequence of commands:
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timestep 0.5
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run 100
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run 100 :pre
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does something different than this sequence:
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run 100
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timestep 0.5
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run 100 :pre
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In the first case, the specified timestep (0.5 fmsec) is used for two
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simulations of 100 timesteps each. In the 2nd case, the default
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timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
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fmsec timestep is used for the 2nd one.
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(2) Some commands are only valid when they follow other commands. For
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example you cannot set the temperature of a group of atoms until atoms
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have been defined and a group command is used to define which atoms
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belong to the group.
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(3) Sometimes command B will use values that can be set by command A.
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This means command A must precede command B in the input script if it
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is to have the desired effect. For example, the
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"read_data"_read_data.html command initializes the system by setting
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up the simulation box and assigning atoms to processors. If default
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values are not desired, the "processors"_processors.html and
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"boundary"_boundary.html commands need to be used before read_data to
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tell LAMMPS how to map processors to the simulation box.
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Many input script errors are detected by LAMMPS and an ERROR or
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WARNING message is printed. "This section"_Section_errors.html gives
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more information on what errors mean. The documentation for each
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command lists restrictions on how the command can be used.
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:line
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2011-08-26 01:01:01 +08:00
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3.2 Parsing rules :link(cmd_2),h4
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2006-09-22 00:22:34 +08:00
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Each non-blank line in the input script is treated as a command.
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LAMMPS commands are case sensitive. Command names are lower-case, as
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are specified command arguments. Upper case letters may be used in
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file names or user-chosen ID strings.
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Here is how each line in the input script is parsed by LAMMPS:
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2010-01-20 04:04:41 +08:00
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(1) If the last printable character on the line is a "&" character
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(with no surrounding quotes), the command is assumed to continue on
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the next line. The next line is concatenated to the previous line by
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removing the "&" character and newline. This allows long commands to
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be continued across two or more lines.
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(2) All characters from the first "#" character onward are treated as
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2010-01-20 04:04:41 +08:00
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comment and discarded. See an exception in (6). Note that a
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comment after a trailing "&" character will prevent the command from
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continuing on the next line. Also note that for multi-line commands a
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single leading "#" will comment out the entire command.
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(3) The line is searched repeatedly for $ characters, which indicate
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variables that are replaced with a text string. See an exception in
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(6). If the $ is followed by curly brackets, then the variable name
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is the text inside the curly brackets. If no curly brackets follow
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the $, then the variable name is the single character immediately
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following the $. Thus $\{myTemp\} and $x refer to variable names
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"myTemp" and "x". See the "variable"_variable.html command for
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details of how strings are assigned to variables and how they are
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substituted for in input script commands.
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2006-09-22 00:22:34 +08:00
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(4) The line is broken into "words" separated by whitespace (tabs,
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spaces). Note that words can thus contain letters, digits,
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underscores, or punctuation characters.
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(5) The first word is the command name. All successive words in the
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line are arguments.
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2010-01-20 04:04:41 +08:00
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(6) If you want text with spaces to be treated as a single argument,
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2010-11-19 01:28:36 +08:00
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it can be enclosed in either double or single quotes. E.g.
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print "Volume = $v"
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print 'Volume = $v' :pre
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The quotes are removed when the single argument is stored internally.
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See the "dump modify format"_dump_modify.html or "if"_if.html commands
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for examples. A "#" or "$" character that is between quotes will not
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be treated as a comment indicator in (2) or substituted for as a
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variable in (3).
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IMPORTANT NOTE: If the argument is itself a command that requires a
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quoted argument (e.g. using a "print"_print.html command as part of an
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"if"_if.html or "run every"_run.html command), then the double and
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single quotes can be nested in the usual manner. See the doc pages
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for those commands for examples. Only one of level of nesting is
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allowed, but that should be sufficient for most use cases.
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2006-09-22 00:22:34 +08:00
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:line
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2011-08-26 01:01:01 +08:00
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3.3 Input script structure :h4,link(cmd_3)
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2006-09-22 00:22:34 +08:00
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This section describes the structure of a typical LAMMPS input script.
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The "examples" directory in the LAMMPS distribution contains many
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sample input scripts; the corresponding problems are discussed in
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2011-12-14 04:35:35 +08:00
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"Section_example"_Section_example.html, and animated on the "LAMMPS
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WWW Site"_lws.
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2006-09-22 00:22:34 +08:00
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A LAMMPS input script typically has 4 parts:
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Initialization
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Atom definition
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Settings
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Run a simulation :ol
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The last 2 parts can be repeated as many times as desired. I.e. run a
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simulation, change some settings, run some more, etc. Each of the 4
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parts is now described in more detail. Remember that almost all the
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commands need only be used if a non-default value is desired.
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(1) Initialization
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Set parameters that need to be defined before atoms are created or
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read-in from a file.
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The relevant commands are "units"_units.html,
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"dimension"_dimension.html, "newton"_newton.html,
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"processors"_processors.html, "boundary"_boundary.html,
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"atom_style"_atom_style.html, "atom_modify"_atom_modify.html.
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If force-field parameters appear in the files that will be read, these
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commands tell LAMMPS what kinds of force fields are being used:
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"pair_style"_pair_style.html, "bond_style"_bond_style.html,
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"angle_style"_angle_style.html, "dihedral_style"_dihedral_style.html,
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"improper_style"_improper_style.html.
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(2) Atom definition
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There are 3 ways to define atoms in LAMMPS. Read them in from a data
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or restart file via the "read_data"_read_data.html or
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"read_restart"_read_restart.html commands. These files can contain
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molecular topology information. Or create atoms on a lattice (with no
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molecular topology), using these commands: "lattice"_lattice.html,
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2006-11-14 06:18:34 +08:00
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"region"_region.html, "create_box"_create_box.html,
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"create_atoms"_create_atoms.html. The entire set of atoms can be
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duplicated to make a larger simulation using the
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"replicate"_replicate.html command.
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2006-09-22 00:22:34 +08:00
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(3) Settings
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Once atoms and molecular topology are defined, a variety of settings
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can be specified: force field coefficients, simulation parameters,
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output options, etc.
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Force field coefficients are set by these commands (they can also be
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set in the read-in files): "pair_coeff"_pair_coeff.html,
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"bond_coeff"_bond_coeff.html, "angle_coeff"_angle_coeff.html,
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"dihedral_coeff"_dihedral_coeff.html,
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"improper_coeff"_improper_coeff.html,
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"kspace_style"_kspace_style.html, "dielectric"_dielectric.html,
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"special_bonds"_special_bonds.html.
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Various simulation parameters are set by these commands:
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"neighbor"_neighbor.html, "neigh_modify"_neigh_modify.html,
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"group"_group.html, "timestep"_timestep.html,
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"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
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"min_style"_min_style.html, "min_modify"_min_modify.html.
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Fixes impose a variety of boundary conditions, time integration, and
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diagnostic options. The "fix"_fix.html command comes in many flavors.
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2007-02-10 05:37:30 +08:00
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Various computations can be specified for execution during a
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simulation using the "compute"_compute.html,
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"compute_modify"_compute_modify.html, and "variable"_variable.html
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commands.
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Output options are set by the "thermo"_thermo.html, "dump"_dump.html,
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and "restart"_restart.html commands.
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2006-09-22 00:22:34 +08:00
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(4) Run a simulation
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A molecular dynamics simulation is run using the "run"_run.html
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2006-09-28 07:45:42 +08:00
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command. Energy minimization (molecular statics) is performed using
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2006-09-22 00:22:34 +08:00
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the "minimize"_minimize.html command. A parallel tempering
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(replica-exchange) simulation can be run using the
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"temper"_temper.html command.
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:line
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2011-08-26 01:01:01 +08:00
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3.4 Commands listed by category :link(cmd_4),h4
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2006-09-22 00:22:34 +08:00
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This section lists all LAMMPS commands, grouped by category. The
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2011-08-26 01:01:01 +08:00
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"next section"_#cmd_5 lists the same commands alphabetically. Note
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that some style options for some commands are part of specific LAMMPS
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2006-09-22 00:22:34 +08:00
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packages, which means they cannot be used unless the package was
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included when LAMMPS was built. Not all packages are included in a
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default LAMMPS build. These dependencies are listed as Restrictions
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in the command's documentation.
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Initialization:
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"atom_modify"_atom_modify.html, "atom_style"_atom_style.html,
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"boundary"_boundary.html, "dimension"_dimension.html,
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"newton"_newton.html, "processors"_processors.html, "units"_units.html
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Atom definition:
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"create_atoms"_create_atoms.html, "create_box"_create_box.html,
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2006-11-14 06:18:34 +08:00
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"lattice"_lattice.html, "read_data"_read_data.html,
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2012-06-02 00:41:20 +08:00
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"read_dump"_read_dump.html, "read_restart"_read_restart.html,
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"region"_region.html, "replicate"_replicate.html
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2006-09-22 00:22:34 +08:00
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Force fields:
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"angle_coeff"_angle_coeff.html, "angle_style"_angle_style.html,
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"bond_coeff"_bond_coeff.html, "bond_style"_bond_style.html,
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"dielectric"_dielectric.html, "dihedral_coeff"_dihedral_coeff.html,
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"dihedral_style"_dihedral_style.html,
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"improper_coeff"_improper_coeff.html,
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"improper_style"_improper_style.html,
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"kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html,
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"pair_coeff"_pair_coeff.html, "pair_modify"_pair_modify.html,
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"pair_style"_pair_style.html, "pair_write"_pair_write.html,
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"special_bonds"_special_bonds.html
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Settings:
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2011-04-14 05:39:34 +08:00
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"communicate"_communicate.html, "group"_group.html, "mass"_mass.html,
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"min_modify"_min_modify.html, "min_style"_min_style.html,
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"neigh_modify"_neigh_modify.html, "neighbor"_neighbor.html,
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"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
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"set"_set.html, "timestep"_timestep.html, "velocity"_velocity.html
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2006-09-22 00:22:34 +08:00
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Fixes:
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"fix"_fix.html, "fix_modify"_fix_modify.html, "unfix"_unfix.html
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2007-02-10 05:37:30 +08:00
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Computes:
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"compute"_compute.html, "compute_modify"_compute_modify.html,
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"uncompute"_uncompute.html
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2006-09-22 00:22:34 +08:00
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Output:
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2011-07-15 05:28:46 +08:00
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"dump"_dump.html, "dump image"_dump_image.html,
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"dump_modify"_dump_modify.html, "restart"_restart.html,
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"thermo"_thermo.html, "thermo_modify"_thermo_modify.html,
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"thermo_style"_thermo_style.html, "undump"_undump.html,
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|
|
|
"write_restart"_write_restart.html
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
Actions:
|
|
|
|
|
|
|
|
|
|
"delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html,
|
2012-06-08 00:10:16 +08:00
|
|
|
"displace_atoms"_displace_atoms.html, "change_box"_change_box.html,
|
|
|
|
|
"minimize"_minimize.html, "neb"_neb.html "prd"_prd.html,
|
|
|
|
|
"rerun"_rerun.html, "run"_run.html, "temper"_temper.html
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
Miscellaneous:
|
|
|
|
|
|
2007-05-01 07:37:43 +08:00
|
|
|
"clear"_clear.html, "echo"_echo.html, "if"_if.html,
|
|
|
|
|
"include"_include.html, "jump"_jump.html, "label"_label.html,
|
|
|
|
|
"log"_log.html, "next"_next.html, "print"_print.html,
|
|
|
|
|
"shell"_shell.html, "variable"_variable.html
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
3.5 Individual commands :h4,link(cmd_5),link(comm)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
This section lists all LAMMPS commands alphabetically, with a separate
|
|
|
|
|
listing below of styles within certain commands. The "previous
|
2011-08-26 01:01:01 +08:00
|
|
|
section"_#cmd_4 lists the same commands, grouped by category. Note
|
|
|
|
|
that some style options for some commands are part of specific LAMMPS
|
2006-09-22 00:22:34 +08:00
|
|
|
packages, which means they cannot be used unless the package was
|
|
|
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
|
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
|
|
|
in the command's documentation.
|
|
|
|
|
|
|
|
|
|
"angle_coeff"_angle_coeff.html,
|
|
|
|
|
"angle_style"_angle_style.html,
|
|
|
|
|
"atom_modify"_atom_modify.html,
|
|
|
|
|
"atom_style"_atom_style.html,
|
2012-02-10 02:22:07 +08:00
|
|
|
"balance"_balance.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"bond_coeff"_bond_coeff.html,
|
|
|
|
|
"bond_style"_bond_style.html,
|
|
|
|
|
"boundary"_boundary.html,
|
2012-08-08 02:17:03 +08:00
|
|
|
"box"_box.html,
|
2007-06-28 04:56:05 +08:00
|
|
|
"change_box"_change_box.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"clear"_clear.html,
|
2007-03-27 05:33:10 +08:00
|
|
|
"communicate"_communicate.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"compute"_compute.html,
|
|
|
|
|
"compute_modify"_compute_modify.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"create_atoms"_create_atoms.html,
|
|
|
|
|
"create_box"_create_box.html,
|
|
|
|
|
"delete_atoms"_delete_atoms.html,
|
|
|
|
|
"delete_bonds"_delete_bonds.html,
|
|
|
|
|
"dielectric"_dielectric.html,
|
|
|
|
|
"dihedral_coeff"_dihedral_coeff.html,
|
|
|
|
|
"dihedral_style"_dihedral_style.html,
|
|
|
|
|
"dimension"_dimension.html,
|
|
|
|
|
"displace_atoms"_displace_atoms.html,
|
|
|
|
|
"dump"_dump.html,
|
2011-07-15 05:28:46 +08:00
|
|
|
"dump image"_dump_image.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"dump_modify"_dump_modify.html,
|
|
|
|
|
"echo"_echo.html,
|
|
|
|
|
"fix"_fix.html,
|
|
|
|
|
"fix_modify"_fix_modify.html,
|
|
|
|
|
"group"_group.html,
|
2007-05-01 07:37:43 +08:00
|
|
|
"if"_if.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"improper_coeff"_improper_coeff.html,
|
|
|
|
|
"improper_style"_improper_style.html,
|
|
|
|
|
"include"_include.html,
|
|
|
|
|
"jump"_jump.html,
|
|
|
|
|
"kspace_modify"_kspace_modify.html,
|
|
|
|
|
"kspace_style"_kspace_style.html,
|
|
|
|
|
"label"_label.html,
|
|
|
|
|
"lattice"_lattice.html,
|
|
|
|
|
"log"_log.html,
|
|
|
|
|
"mass"_mass.html,
|
|
|
|
|
"minimize"_minimize.html,
|
|
|
|
|
"min_modify"_min_modify.html,
|
|
|
|
|
"min_style"_min_style.html,
|
2010-10-01 04:38:58 +08:00
|
|
|
"neb"_neb.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"neigh_modify"_neigh_modify.html,
|
|
|
|
|
"neighbor"_neighbor.html,
|
|
|
|
|
"newton"_newton.html,
|
|
|
|
|
"next"_next.html,
|
2011-06-01 07:08:32 +08:00
|
|
|
"package"_package.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"pair_coeff"_pair_coeff.html,
|
|
|
|
|
"pair_modify"_pair_modify.html,
|
|
|
|
|
"pair_style"_pair_style.html,
|
|
|
|
|
"pair_write"_pair_write.html,
|
2011-12-08 08:00:59 +08:00
|
|
|
"partition"_partition.html,
|
2009-10-30 06:41:53 +08:00
|
|
|
"prd"_prd.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"print"_print.html,
|
|
|
|
|
"processors"_processors.html,
|
2012-01-28 08:14:10 +08:00
|
|
|
"quit"_quit.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"read_data"_read_data.html,
|
2012-06-02 00:41:20 +08:00
|
|
|
"read_dump"_read_dump.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"read_restart"_read_restart.html,
|
|
|
|
|
"region"_region.html,
|
|
|
|
|
"replicate"_replicate.html,
|
2012-06-08 00:10:16 +08:00
|
|
|
"rerun"_rerun.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"reset_timestep"_reset_timestep.html,
|
|
|
|
|
"restart"_restart.html,
|
|
|
|
|
"run"_run.html,
|
|
|
|
|
"run_style"_run_style.html,
|
|
|
|
|
"set"_set.html,
|
|
|
|
|
"shell"_shell.html,
|
|
|
|
|
"special_bonds"_special_bonds.html,
|
2011-06-01 07:08:32 +08:00
|
|
|
"suffix"_suffix.html,
|
2011-01-05 23:46:03 +08:00
|
|
|
"tad"_tad.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"temper"_temper.html,
|
|
|
|
|
"thermo"_thermo.html,
|
|
|
|
|
"thermo_modify"_thermo_modify.html,
|
|
|
|
|
"thermo_style"_thermo_style.html,
|
|
|
|
|
"timestep"_timestep.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"uncompute"_uncompute.html,
|
2006-09-22 00:22:34 +08:00
|
|
|
"undump"_undump.html,
|
|
|
|
|
"unfix"_unfix.html,
|
|
|
|
|
"units"_units.html,
|
|
|
|
|
"variable"_variable.html,
|
|
|
|
|
"velocity"_velocity.html,
|
|
|
|
|
"write_restart"_write_restart.html :tb(c=6,ea=c)
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Fix styles :h4
|
|
|
|
|
|
|
|
|
|
See the "fix"_fix.html command for one-line descriptions
|
2007-10-03 05:55:02 +08:00
|
|
|
of each style or click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2010-06-18 23:59:35 +08:00
|
|
|
"adapt"_fix_adapt.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"addforce"_fix_addforce.html,
|
2012-02-13 23:55:01 +08:00
|
|
|
"append/atoms"_fix_append_atoms.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"aveforce"_fix_aveforce.html,
|
2007-09-28 07:25:52 +08:00
|
|
|
"ave/atom"_fix_ave_atom.html,
|
2010-08-18 05:58:29 +08:00
|
|
|
"ave/correlate"_fix_ave_correlate.html,
|
2009-12-15 09:21:23 +08:00
|
|
|
"ave/histo"_fix_ave_histo.html,
|
2007-02-21 08:18:01 +08:00
|
|
|
"ave/spatial"_fix_ave_spatial.html,
|
|
|
|
|
"ave/time"_fix_ave_time.html,
|
2012-06-22 00:27:20 +08:00
|
|
|
"balance"_fix_balance.html,
|
2009-01-06 06:26:31 +08:00
|
|
|
"bond/break"_fix_bond_break.html,
|
|
|
|
|
"bond/create"_fix_bond_create.html,
|
2008-05-16 05:21:50 +08:00
|
|
|
"bond/swap"_fix_bond_swap.html,
|
2009-03-06 05:17:05 +08:00
|
|
|
"box/relax"_fix_box_relax.html,
|
2007-04-10 22:38:18 +08:00
|
|
|
"deform"_fix_deform.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"deposit"_fix_deposit.html,
|
|
|
|
|
"drag"_fix_drag.html,
|
2007-10-11 06:28:11 +08:00
|
|
|
"dt/reset"_fix_dt_reset.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"efield"_fix_efield.html,
|
|
|
|
|
"enforce2d"_fix_enforce2d.html,
|
2009-03-19 01:37:50 +08:00
|
|
|
"evaporate"_fix_evaporate.html,
|
2010-09-17 03:46:13 +08:00
|
|
|
"external"_fix_external.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"freeze"_fix_freeze.html,
|
2011-08-25 23:36:43 +08:00
|
|
|
"gcmc"_fix_gcmc.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"gravity"_fix_gravity.html,
|
2007-04-20 23:38:14 +08:00
|
|
|
"heat"_fix_heat.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"indent"_fix_indent.html,
|
|
|
|
|
"langevin"_fix_langevin.html,
|
|
|
|
|
"lineforce"_fix_lineforce.html,
|
|
|
|
|
"momentum"_fix_momentum.html,
|
2009-12-04 01:57:33 +08:00
|
|
|
"move"_fix_move.html,
|
2010-06-17 06:47:44 +08:00
|
|
|
"msst"_fix_msst.html,
|
2010-10-01 04:38:58 +08:00
|
|
|
"neb"_fix_neb.html,
|
2010-04-03 00:51:06 +08:00
|
|
|
"nph"_fix_nh.html,
|
2011-09-14 06:14:36 +08:00
|
|
|
"nphug"_fix_nphug.html,
|
2010-04-03 00:51:06 +08:00
|
|
|
"nph/asphere"_fix_nph_asphere.html,
|
|
|
|
|
"nph/sphere"_fix_nph_sphere.html,
|
|
|
|
|
"npt"_fix_nh.html,
|
2007-05-01 07:37:43 +08:00
|
|
|
"npt/asphere"_fix_npt_asphere.html,
|
2008-03-20 06:23:37 +08:00
|
|
|
"npt/sphere"_fix_npt_sphere.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"nve"_fix_nve.html,
|
2007-04-20 07:25:27 +08:00
|
|
|
"nve/asphere"_fix_nve_asphere.html,
|
2011-10-25 01:46:47 +08:00
|
|
|
"nve/asphere/noforce"_fix_nve_asphere_noforce.html,
|
2007-09-06 00:05:47 +08:00
|
|
|
"nve/limit"_fix_nve_limit.html,
|
2011-10-20 23:06:55 +08:00
|
|
|
"nve/line"_fix_nve_line.html,
|
2007-03-23 01:05:12 +08:00
|
|
|
"nve/noforce"_fix_nve_noforce.html,
|
2008-03-18 08:23:39 +08:00
|
|
|
"nve/sphere"_fix_nve_sphere.html,
|
2011-10-20 23:06:55 +08:00
|
|
|
"nve/tri"_fix_nve_tri.html,
|
2010-04-03 00:51:06 +08:00
|
|
|
"nvt"_fix_nh.html,
|
2007-05-01 07:37:43 +08:00
|
|
|
"nvt/asphere"_fix_nvt_asphere.html,
|
2007-06-20 21:09:50 +08:00
|
|
|
"nvt/sllod"_fix_nvt_sllod.html,
|
2008-03-20 06:23:37 +08:00
|
|
|
"nvt/sphere"_fix_nvt_sphere.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"orient/fcc"_fix_orient_fcc.html,
|
|
|
|
|
"planeforce"_fix_planeforce.html,
|
|
|
|
|
"poems"_fix_poems.html,
|
|
|
|
|
"pour"_fix_pour.html,
|
2008-03-19 06:21:46 +08:00
|
|
|
"press/berendsen"_fix_press_berendsen.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"print"_fix_print.html,
|
2010-08-20 07:58:39 +08:00
|
|
|
"qeq/comb"_fix_qeq_comb.html,
|
2009-06-23 05:17:38 +08:00
|
|
|
"reax/bonds"_fix_reax_bonds.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"recenter"_fix_recenter.html,
|
2011-08-25 23:07:08 +08:00
|
|
|
"restrain"_fix_restrain.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"rigid"_fix_rigid.html,
|
2012-08-19 06:56:23 +08:00
|
|
|
"rigid/nph"_fix_rigid.html,
|
|
|
|
|
"rigid/npt"_fix_rigid.html,
|
2010-05-02 08:59:55 +08:00
|
|
|
"rigid/nve"_fix_rigid.html,
|
|
|
|
|
"rigid/nvt"_fix_rigid.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"setforce"_fix_setforce.html,
|
|
|
|
|
"shake"_fix_shake.html,
|
|
|
|
|
"spring"_fix_spring.html,
|
|
|
|
|
"spring/rg"_fix_spring_rg.html,
|
|
|
|
|
"spring/self"_fix_spring_self.html,
|
2010-10-01 23:48:37 +08:00
|
|
|
"srd"_fix_srd.html,
|
2009-12-22 08:22:16 +08:00
|
|
|
"store/force"_fix_store_force.html,
|
2010-06-04 08:37:28 +08:00
|
|
|
"store/state"_fix_store_state.html,
|
2008-03-12 00:37:01 +08:00
|
|
|
"temp/berendsen"_fix_temp_berendsen.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"temp/rescale"_fix_temp_rescale.html,
|
2008-05-15 05:40:02 +08:00
|
|
|
"thermal/conductivity"_fix_thermal_conductivity.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"tmd"_fix_tmd.html,
|
2009-04-07 05:26:59 +08:00
|
|
|
"ttm"_fix_ttm.html,
|
2007-10-17 02:39:08 +08:00
|
|
|
"viscosity"_fix_viscosity.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"viscous"_fix_viscous.html,
|
2009-11-18 08:30:50 +08:00
|
|
|
"wall/colloid"_fix_wall.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"wall/gran"_fix_wall_gran.html,
|
2010-01-09 06:54:29 +08:00
|
|
|
"wall/harmonic"_fix_wall.html,
|
2009-11-18 08:30:50 +08:00
|
|
|
"wall/lj126"_fix_wall.html,
|
|
|
|
|
"wall/lj93"_fix_wall.html,
|
2012-02-13 23:55:01 +08:00
|
|
|
"wall/piston"_fix_wall_piston.html,
|
2010-01-09 06:55:57 +08:00
|
|
|
"wall/reflect"_fix_wall_reflect.html,
|
2010-10-28 05:01:30 +08:00
|
|
|
"wall/region"_fix_wall_region.html,
|
|
|
|
|
"wall/srd"_fix_wall_srd.html :tb(c=8,ea=c)
|
2007-02-10 05:37:30 +08:00
|
|
|
|
2008-05-16 06:05:51 +08:00
|
|
|
These are fix styles contributed by users, which can be used if
|
2011-08-26 00:46:23 +08:00
|
|
|
"LAMMPS is built with the appropriate
|
|
|
|
|
package"_Section_start.html#start_3.
|
2008-05-16 06:05:51 +08:00
|
|
|
|
2011-10-07 01:32:51 +08:00
|
|
|
"addtorque"_fix_addtorque.html,
|
2009-09-25 01:42:17 +08:00
|
|
|
"atc"_fix_atc.html,
|
2012-05-24 00:19:50 +08:00
|
|
|
"colvars"_fix_colvars.html,
|
2009-11-06 23:25:30 +08:00
|
|
|
"imd"_fix_imd.html,
|
2010-09-02 03:53:20 +08:00
|
|
|
"langevin/eff"_fix_langevin_eff.html,
|
2011-08-28 04:09:27 +08:00
|
|
|
"meso"_fix_meso.html,
|
|
|
|
|
"meso/stationary"_fix_meso_stationary.html,
|
2010-09-02 03:53:20 +08:00
|
|
|
"nph/eff"_fix_nh_eff.html,
|
|
|
|
|
"npt/eff"_fix_nh_eff.html,
|
|
|
|
|
"nve/eff"_fix_nve_eff.html,
|
|
|
|
|
"nvt/eff"_fix_nh_eff.html,
|
|
|
|
|
"nvt/sllod/eff"_fix_nvt_sllod_eff.html,
|
2010-09-04 08:17:54 +08:00
|
|
|
"qeq/reax"_fix_qeq_reax.html,
|
2012-05-14 23:31:12 +08:00
|
|
|
"reax/c/bonds"_fix_reaxc_bonds.html,
|
2010-09-02 03:53:20 +08:00
|
|
|
"smd"_fix_smd.html,
|
2010-09-02 06:32:51 +08:00
|
|
|
"temp/rescale/eff"_fix_temp_rescale_eff.html :tb(c=6,ea=c)
|
2008-05-16 06:05:51 +08:00
|
|
|
|
2011-05-27 08:22:06 +08:00
|
|
|
These are accelerated fix styles, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
2011-06-01 07:38:19 +08:00
|
|
|
"freeze/cuda"_fix_freeze.html,
|
2011-06-01 07:43:04 +08:00
|
|
|
"addforce/cuda"_fix_addforce.html,
|
|
|
|
|
"aveforce/cuda"_fix_aveforce.html,
|
|
|
|
|
"enforce2d/cuda"_fix_enforce2d.html,
|
|
|
|
|
"gravity/cuda"_fix_gravity.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"gravity/omp"_fix_gravity.html,
|
2011-06-01 07:43:04 +08:00
|
|
|
"npt/cuda"_fix_nh.html,
|
|
|
|
|
"nve/cuda"_fix_nh.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"nve/sphere/omp"_fix_nve_sphere.html,
|
2011-06-01 07:43:04 +08:00
|
|
|
"nvt/cuda"_fix_nh.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"qeq/comb/omp"_fix_qeq_comb.html,
|
2011-06-01 07:43:04 +08:00
|
|
|
"setforce/cuda"_fix_setforce.html,
|
|
|
|
|
"shake/cuda"_fix_shake.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"temp/berendsen/cuda"_fix_temp_berendsen.html,
|
|
|
|
|
"temp/rescale/cuda"_fix_temp_rescale.html,
|
|
|
|
|
"temp/rescale/limit/cuda"_fix_temp_rescale.html,
|
|
|
|
|
"viscous/cuda"_fix_viscous.html :tb(c=6,ea=c)
|
2011-05-27 08:22:06 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Compute styles :h4
|
|
|
|
|
|
|
|
|
|
See the "compute"_compute.html command for one-line descriptions of
|
|
|
|
|
each style or click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2009-12-19 01:25:39 +08:00
|
|
|
"angle/local"_compute_angle_local.html,
|
2010-10-19 01:42:05 +08:00
|
|
|
"atom/molecule"_compute_atom_molecule.html,
|
2009-12-19 01:25:39 +08:00
|
|
|
"bond/local"_compute_bond_local.html,
|
2010-02-09 06:34:21 +08:00
|
|
|
"centro/atom"_compute_centro_atom.html,
|
2011-03-09 06:23:59 +08:00
|
|
|
"cluster/atom"_compute_cluster_atom.html,
|
2009-01-20 01:18:42 +08:00
|
|
|
"cna/atom"_compute_cna_atom.html,
|
2009-12-04 08:42:15 +08:00
|
|
|
"com"_compute_com.html,
|
2009-12-22 01:26:47 +08:00
|
|
|
"com/molecule"_compute_com_molecule.html,
|
2012-08-09 00:41:49 +08:00
|
|
|
"contact/atom"_compute_contact_atom.html,
|
2007-05-15 00:14:17 +08:00
|
|
|
"coord/atom"_compute_coord_atom.html,
|
2008-07-25 03:43:24 +08:00
|
|
|
"damage/atom"_compute_damage_atom.html,
|
2009-12-19 05:24:44 +08:00
|
|
|
"dihedral/local"_compute_dihedral_local.html,
|
2008-01-04 08:27:56 +08:00
|
|
|
"displace/atom"_compute_displace_atom.html,
|
2008-03-20 01:04:31 +08:00
|
|
|
"erotate/asphere"_compute_erotate_asphere.html,
|
2008-03-18 08:23:39 +08:00
|
|
|
"erotate/sphere"_compute_erotate_sphere.html,
|
2012-08-07 06:50:52 +08:00
|
|
|
"erotate/sphere/atom"_compute_erotate_sphere_atom.html,
|
2009-10-30 06:41:53 +08:00
|
|
|
"event/displace"_compute_event_displace.html,
|
2008-02-15 07:24:11 +08:00
|
|
|
"group/group"_compute_group_group.html,
|
2009-12-04 08:52:20 +08:00
|
|
|
"gyration"_compute_gyration.html,
|
2009-12-22 01:26:47 +08:00
|
|
|
"gyration/molecule"_compute_gyration_molecule.html,
|
2009-07-03 00:38:31 +08:00
|
|
|
"heat/flux"_compute_heat_flux.html,
|
2009-12-19 05:24:44 +08:00
|
|
|
"improper/local"_compute_improper_local.html,
|
2008-03-19 23:39:14 +08:00
|
|
|
"ke"_compute_ke.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"ke/atom"_compute_ke_atom.html,
|
2009-12-04 07:58:11 +08:00
|
|
|
"msd"_compute_msd.html,
|
2009-12-22 01:26:47 +08:00
|
|
|
"msd/molecule"_compute_msd_molecule.html,
|
2010-10-19 01:17:06 +08:00
|
|
|
"pair"_compute_pair.html,
|
2009-12-22 07:01:36 +08:00
|
|
|
"pair/local"_compute_pair_local.html,
|
2007-11-02 00:46:50 +08:00
|
|
|
"pe"_compute_pe.html,
|
2007-12-01 05:58:15 +08:00
|
|
|
"pe/atom"_compute_pe_atom.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"pressure"_compute_pressure.html,
|
2009-12-17 01:12:09 +08:00
|
|
|
"property/atom"_compute_property_atom.html,
|
2009-12-18 01:28:42 +08:00
|
|
|
"property/local"_compute_property_local.html,
|
2009-12-22 05:43:10 +08:00
|
|
|
"property/molecule"_compute_property_molecule.html,
|
2009-12-17 04:27:03 +08:00
|
|
|
"rdf"_compute_rdf.html,
|
2008-02-20 22:52:21 +08:00
|
|
|
"reduce"_compute_reduce.html,
|
2009-04-28 22:56:27 +08:00
|
|
|
"reduce/region"_compute_reduce.html,
|
2011-06-08 01:15:11 +08:00
|
|
|
"slice"_compute_slice.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"stress/atom"_compute_stress_atom.html,
|
|
|
|
|
"temp"_compute_temp.html,
|
2007-04-20 07:25:27 +08:00
|
|
|
"temp/asphere"_compute_temp_asphere.html,
|
2008-03-06 02:17:18 +08:00
|
|
|
"temp/com"_compute_temp_com.html,
|
2007-10-03 05:55:02 +08:00
|
|
|
"temp/deform"_compute_temp_deform.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"temp/partial"_compute_temp_partial.html,
|
2009-04-30 00:54:14 +08:00
|
|
|
"temp/profile"_compute_temp_profile.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"temp/ramp"_compute_temp_ramp.html,
|
2008-03-18 08:23:39 +08:00
|
|
|
"temp/region"_compute_temp_region.html,
|
2010-10-23 05:24:19 +08:00
|
|
|
"temp/sphere"_compute_temp_sphere.html,
|
|
|
|
|
"ti"_compute_ti.html :tb(c=6,ea=c)
|
2007-02-10 05:37:30 +08:00
|
|
|
|
2007-10-03 05:55:02 +08:00
|
|
|
These are compute styles contributed by users, which can be used if
|
2011-08-26 00:46:23 +08:00
|
|
|
"LAMMPS is built with the appropriate
|
|
|
|
|
package"_Section_start.html#start_3.
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2010-09-02 03:53:20 +08:00
|
|
|
"ackland/atom"_compute_ackland_atom.html,
|
|
|
|
|
"ke/eff"_compute_ke_eff.html,
|
|
|
|
|
"ke/atom/eff"_compute_ke_atom_eff.html,
|
2011-08-28 04:09:27 +08:00
|
|
|
"meso_e/atom"_compute_meso_e_atom.html,
|
|
|
|
|
"meso_rho/atom"_compute_meso_rho_atom.html,
|
|
|
|
|
"meso_t/atom"_compute_meso_t_atom.html,
|
2010-09-02 03:53:20 +08:00
|
|
|
"temp/eff"_compute_temp_eff.html,
|
|
|
|
|
"temp/deform/eff"_compute_temp_deform_eff.html,
|
2011-08-09 05:22:57 +08:00
|
|
|
"temp/region/eff"_compute_temp_region_eff.html,
|
|
|
|
|
"temp/rotate"_compute_temp_rotate.html :tb(c=6,ea=c)
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2011-05-27 08:22:06 +08:00
|
|
|
These are accelerated compute styles, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
2011-06-01 07:43:04 +08:00
|
|
|
"pe/cuda"_compute_pe.html,
|
|
|
|
|
"pressure/cuda"_compute_pressure.html,
|
|
|
|
|
"temp/cuda"_compute_temp.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"temp/partial/cuda"_compute_temp_partial.html :tb(c=6,ea=c)
|
2011-05-27 08:22:06 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Pair_style potentials :h4
|
|
|
|
|
|
|
|
|
|
See the "pair_style"_pair_style.html command for an overview of pair
|
|
|
|
|
potentials. Click on the style itself for a full description:
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
|
"none"_pair_none.html,
|
|
|
|
|
"hybrid"_pair_hybrid.html,
|
2007-10-03 05:55:02 +08:00
|
|
|
"hybrid/overlay"_pair_hybrid.html,
|
2011-06-09 04:56:17 +08:00
|
|
|
"adp"_pair_adp.html,
|
2007-06-26 08:03:39 +08:00
|
|
|
"airebo"_pair_airebo.html,
|
2012-02-02 07:33:54 +08:00
|
|
|
"beck"_pair_beck.html,
|
2012-06-26 06:22:46 +08:00
|
|
|
"bop"_pair_bop.html,
|
2010-10-08 05:20:45 +08:00
|
|
|
"born"_pair_born.html,
|
2009-06-05 00:56:59 +08:00
|
|
|
"born/coul/long"_pair_born.html,
|
2011-12-13 23:56:58 +08:00
|
|
|
"born/coul/wolf"_pair_born.html,
|
2011-10-25 01:46:47 +08:00
|
|
|
"brownian"_pair_brownian.html,
|
|
|
|
|
"brownian/poly"_pair_brownian.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"buck"_pair_buck.html,
|
|
|
|
|
"buck/coul/cut"_pair_buck.html,
|
|
|
|
|
"buck/coul/long"_pair_buck.html,
|
2012-10-03 23:39:11 +08:00
|
|
|
"buck/long/coul/long"_pair_buck_long.html,
|
2007-06-23 08:24:15 +08:00
|
|
|
"colloid"_pair_colloid.html,
|
2010-08-20 07:58:39 +08:00
|
|
|
"comb"_pair_comb.html,
|
2007-10-03 05:55:02 +08:00
|
|
|
"coul/cut"_pair_coul.html,
|
2008-01-04 09:38:02 +08:00
|
|
|
"coul/debye"_pair_coul.html,
|
2012-09-22 00:06:20 +08:00
|
|
|
"coul/dsf"_pair_coul.html,
|
2007-10-12 22:50:04 +08:00
|
|
|
"coul/long"_pair_coul.html,
|
2011-12-13 23:56:58 +08:00
|
|
|
"coul/wolf"_pair_coul.html,
|
2007-10-12 22:50:04 +08:00
|
|
|
"dipole/cut"_pair_dipole.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"dpd"_pair_dpd.html,
|
2010-05-06 22:37:29 +08:00
|
|
|
"dpd/tstat"_pair_dpd.html,
|
2009-11-07 01:05:06 +08:00
|
|
|
"dsmc"_pair_dsmc.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"eam"_pair_eam.html,
|
|
|
|
|
"eam/alloy"_pair_eam.html,
|
|
|
|
|
"eam/fs"_pair_eam.html,
|
2010-09-01 08:31:09 +08:00
|
|
|
"eim"_pair_eim.html,
|
2010-10-08 05:20:45 +08:00
|
|
|
"gauss"_pair_gauss.html,
|
2007-04-20 07:25:27 +08:00
|
|
|
"gayberne"_pair_gayberne.html,
|
2009-03-17 02:20:35 +08:00
|
|
|
"gran/hertz/history"_pair_gran.html,
|
|
|
|
|
"gran/hooke"_pair_gran.html,
|
|
|
|
|
"gran/hooke/history"_pair_gran.html,
|
2010-10-26 04:30:15 +08:00
|
|
|
"hbond/dreiding/lj"_pair_hbond_dreiding.html,
|
|
|
|
|
"hbond/dreiding/morse"_pair_hbond_dreiding.html,
|
2012-01-31 06:53:42 +08:00
|
|
|
"kim"_pair_kim.html,
|
2012-05-22 23:00:11 +08:00
|
|
|
"lcbop"_pair_lcbop.html,
|
2011-10-20 23:06:55 +08:00
|
|
|
"line/lj"_pair_line_lj.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"lj/charmm/coul/charmm"_pair_charmm.html,
|
|
|
|
|
"lj/charmm/coul/charmm/implicit"_pair_charmm.html,
|
|
|
|
|
"lj/charmm/coul/long"_pair_charmm.html,
|
|
|
|
|
"lj/class2"_pair_class2.html,
|
|
|
|
|
"lj/class2/coul/cut"_pair_class2.html,
|
|
|
|
|
"lj/class2/coul/long"_pair_class2.html,
|
|
|
|
|
"lj/cut"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/cut"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/debye"_pair_lj.html,
|
2012-09-22 00:06:20 +08:00
|
|
|
"lj/cut/coul/dsf"_pair_lj.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"lj/cut/coul/long"_pair_lj.html,
|
2012-10-03 23:39:11 +08:00
|
|
|
"lj/long/coul/long"_pair_lj_long.html,
|
|
|
|
|
"lj/cut/tip4p/long"_pair_lj.html,
|
|
|
|
|
"lj/long/tip4p/long"_pair_lj_long.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"lj/expand"_pair_lj_expand.html,
|
2008-05-16 04:48:06 +08:00
|
|
|
"lj/gromacs"_pair_gromacs.html,
|
|
|
|
|
"lj/gromacs/coul/gromacs"_pair_gromacs.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"lj/smooth"_pair_lj_smooth.html,
|
2012-01-10 01:49:15 +08:00
|
|
|
"lj/smooth/linear"_pair_lj_smooth_linear.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj96/cut"_pair_lj96.html,
|
2007-10-12 07:52:34 +08:00
|
|
|
"lubricate"_pair_lubricate.html,
|
2011-10-25 01:46:47 +08:00
|
|
|
"lubricate/poly"_pair_lubricate.html,
|
|
|
|
|
"lubricateU"_pair_lubricateU.html,
|
|
|
|
|
"lubricateU/poly"_pair_lubricateU.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"meam"_pair_meam.html,
|
|
|
|
|
"morse"_pair_morse.html,
|
2010-08-08 06:48:04 +08:00
|
|
|
"peri/lps"_pair_peri.html,
|
|
|
|
|
"peri/pmb"_pair_peri.html,
|
2009-02-07 00:12:07 +08:00
|
|
|
"reax"_pair_reax.html,
|
2011-06-08 01:15:11 +08:00
|
|
|
"rebo"_pair_airebo.html,
|
2009-01-09 22:49:10 +08:00
|
|
|
"resquared"_pair_resquared.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"soft"_pair_soft.html,
|
|
|
|
|
"sw"_pair_sw.html,
|
|
|
|
|
"table"_pair_table.html,
|
|
|
|
|
"tersoff"_pair_tersoff.html,
|
2008-10-01 23:02:48 +08:00
|
|
|
"tersoff/zbl"_pair_tersoff_zbl.html,
|
2011-10-20 23:06:55 +08:00
|
|
|
"tri/lj"_pair_tri_lj.html,
|
2009-12-01 00:08:38 +08:00
|
|
|
"yukawa"_pair_yukawa.html,
|
2009-11-07 05:01:28 +08:00
|
|
|
"yukawa/colloid"_pair_yukawa_colloid.html :tb(c=4,ea=c)
|
2007-02-10 05:37:30 +08:00
|
|
|
|
2007-10-03 05:55:02 +08:00
|
|
|
These are pair styles contributed by users, which can be used if
|
2011-08-26 00:46:23 +08:00
|
|
|
"LAMMPS is built with the appropriate
|
|
|
|
|
package"_Section_start.html#start_3.
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2011-06-14 07:18:49 +08:00
|
|
|
"awpmd/cut"_pair_awpmd.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"coul/diel"_pair_coul_diel.html,
|
2011-08-09 05:51:11 +08:00
|
|
|
"dipole/sf"_pair_dipole.html,
|
2009-11-06 03:59:04 +08:00
|
|
|
"eam/cd"_pair_eam.html,
|
2011-09-15 23:30:28 +08:00
|
|
|
"edip"_pair_edip.html,
|
2010-09-02 03:53:20 +08:00
|
|
|
"eff/cut"_pair_eff.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"gauss/cut"_pair_gauss.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"lj/sdk"_pair_sdk.html,
|
|
|
|
|
"lj/sdk/coul/long"_pair_sdk.html,
|
2011-08-09 07:20:57 +08:00
|
|
|
"lj/sf"_pair_lj_sf.html,
|
2012-02-02 06:58:35 +08:00
|
|
|
"meam/spline"_pair_meam_spline.html,
|
2012-10-27 07:28:48 +08:00
|
|
|
"meam/sw/spline"_pair_meam_sw_spline.html,
|
2011-10-25 23:07:42 +08:00
|
|
|
"reax/c"_pair_reax_c.html,
|
2012-04-26 08:04:44 +08:00
|
|
|
"sph/heatconduction"_pair_sph_heatconduction.html,
|
|
|
|
|
"sph/idealgas"_pair_sph_idealgas.html,
|
|
|
|
|
"sph/lj"_pair_sph_lj.html,
|
|
|
|
|
"sph/rhosum"_pair_sph_rhosum.html,
|
|
|
|
|
"sph/taitwater"_pair_sph_taitwater.html,
|
|
|
|
|
"sph/taitwater/morris"_pair_sph_taitwater_morris.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"tersoff/table"_pair_tersoff.html :tb(c=4,ea=c)
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2011-05-27 08:22:06 +08:00
|
|
|
These are accelerated pair styles, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
2011-10-07 01:32:51 +08:00
|
|
|
"adp/omp"_pair_adp.html,
|
|
|
|
|
"airebo/omp"_pair_airebo.html,
|
2012-03-02 23:44:23 +08:00
|
|
|
"beck/omp"_pair_beck.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"born/coul/long/cuda"_pair_born.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"born/coul/long/gpu"_pair_born.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"born/coul/long/omp"_pair_born.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"born/coul/wolf/gpu"_pair_born.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"born/coul/wolf/omp"_pair_born.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"born/gpu"_pair_born.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"born/omp"_pair_born.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"brownian/omp"_pair_brownian.html,
|
|
|
|
|
"brownian/poly/omp"_pair_brownian.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"buck/coul/cut/cuda"_pair_buck.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"buck/coul/cut/gpu"_pair_buck.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"buck/coul/cut/omp"_pair_buck.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"buck/coul/long/cuda"_pair_buck.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"buck/coul/long/gpu"_pair_buck.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"buck/coul/long/omp"_pair_buck.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"buck/cuda"_pair_buck.html,
|
2012-10-03 23:39:11 +08:00
|
|
|
"buck/long/coul/long/omp"_pair_buck_long.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"buck/gpu"_pair_buck.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"buck/omp"_pair_buck.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"colloid/gpu"_pair_colloid.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"colloid/omp"_pair_colloid.html,
|
|
|
|
|
"comb/omp"_pair_comb.html,
|
|
|
|
|
"coul/cut/omp"_pair_coul.html,
|
|
|
|
|
"coul/debye/omp"_pair_coul.html,
|
2012-09-22 00:06:20 +08:00
|
|
|
"coul/dsf/gpu"_pair_coul.html,
|
2011-08-24 05:11:24 +08:00
|
|
|
"coul/long/gpu"_pair_coul.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"coul/long/omp"_pair_coul.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"coul/wolf"_pair_coul.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"dipole/cut/gpu"_pair_dipole.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"dipole/cut/omp"_pair_dipole.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"dipole/sf/gpu"_pair_dipole.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"dipole/sf/omp"_pair_dipole.html,
|
|
|
|
|
"dpd/omp"_pair_dpd.html,
|
|
|
|
|
"dpd/tstat/omp"_pair_dpd.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"eam/alloy/cuda"_pair_eam.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"eam/alloy/gpu"_pair_eam.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"eam/alloy/omp"_pair_eam.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"eam/alloy/opt"_pair_eam.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"eam/cd/omp"_pair_eam.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"eam/cuda"_pair_eam.html,
|
|
|
|
|
"eam/fs/cuda"_pair_eam.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"eam/fs/gpu"_pair_eam.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"eam/fs/omp"_pair_eam.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"eam/fs/opt"_pair_eam.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"eam/gpu"_pair_eam.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"eam/omp"_pair_eam.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"eam/opt"_pair_eam.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"edip/omp"_pair_edip.html,
|
|
|
|
|
"eim/omp"_pair_eim.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"gauss/gpu"_pair_gauss.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"gauss/omp"_pair_gauss.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"gayberne/gpu"_pair_gayberne.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"gayberne/omp"_pair_gayberne.html,
|
|
|
|
|
"gran/hertz/history/omp"_pair_gran.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"gran/hooke/cuda"_pair_gran.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"gran/hooke/history/omp"_pair_gran.html,
|
|
|
|
|
"gran/hooke/omp"_pair_gran.html,
|
|
|
|
|
"hbond/dreiding/lj/omp"_pair_hbond_dreiding.html,
|
|
|
|
|
"hbond/dreiding/morse/omp"_pair_hbond_dreiding.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"line/lj/omp"_pair_line_lj.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/charmm/coul/charmm/cuda"_pair_charmm.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/charmm/coul/charmm/omp"_pair_charmm.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/charmm/coul/charmm/implicit/cuda"_pair_charmm.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/charmm/coul/charmm/implicit/omp"_pair_charmm.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/charmm/coul/long/cuda"_pair_charmm.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/charmm/coul/long/gpu"_pair_charmm.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/charmm/coul/long/omp"_pair_charmm.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/charmm/coul/long/opt"_pair_charmm.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"lj/charmm/coul/pppm/omp"_pair_charmm.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/class2/coul/cut/cuda"_pair_class2.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/class2/coul/cut/omp"_pair_class2.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/class2/coul/long/cuda"_pair_class2.html,
|
2011-06-09 04:56:17 +08:00
|
|
|
"lj/class2/coul/long/gpu"_pair_class2.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"lj/class2/coul/pppm/omp"_pair_class2.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/class2/coul/long/omp"_pair_class2.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/class2/cuda"_pair_class2.html,
|
|
|
|
|
"lj/class2/gpu"_pair_class2.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/class2/omp"_pair_class2.html,
|
2012-10-03 23:39:11 +08:00
|
|
|
"lj/long/coul/long/omp"_pair_lj_long.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/cut/coul/cut/cuda"_pair_lj.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/cut/coul/cut/gpu"_pair_lj.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/cut/coul/cut/omp"_pair_lj.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/cut/coul/debye/cuda"_pair_lj.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"lj/cut/coul/debye/gpu"_pair_lj.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/cut/coul/debye/omp"_pair_lj.html,
|
2012-09-22 00:06:20 +08:00
|
|
|
"lj/cut/coul/dsf/gpu"_pair_lj.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/cut/coul/long/cuda"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/long/gpu"_pair_lj.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/cut/coul/long/omp"_pair_lj.html,
|
2011-10-01 00:56:12 +08:00
|
|
|
"lj/cut/coul/long/opt"_pair_lj.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"lj/cut/coul/pppm/omp"_pair_lj.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/cut/cuda"_pair_lj.html,
|
|
|
|
|
"lj/cut/experimental/cuda"_pair_lj.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/cut/gpu"_pair_lj.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/cut/omp"_pair_lj.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/cut/opt"_pair_lj.html,
|
2012-10-03 23:39:11 +08:00
|
|
|
"lj/cut/tip4p/long/omp"_pair_lj.html,
|
|
|
|
|
"lj/cut/tip4p/long/opt"_pair_lj.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/expand/cuda"_pair_lj_expand.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"lj/expand/gpu"_pair_lj_expand.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/expand/omp"_pair_lj_expand.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/gromacs/coul/gromacs/cuda"_pair_gromacs.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/gromacs/coul/gromacs/omp"_pair_gromacs.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/gromacs/cuda"_pair_gromacs.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/gromacs/omp"_pair_gromacs.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"lj/sdk/gpu"_pair_sdk.html,
|
|
|
|
|
"lj/sdk/omp"_pair_sdk.html,
|
|
|
|
|
"lj/sdk/coul/long/gpu"_pair_sdk.html,
|
|
|
|
|
"lj/sdk/coul/long/omp"_pair_sdk.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/sf/omp"_pair_lj_sf.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj/smooth/cuda"_pair_lj_smooth.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj/smooth/omp"_pair_lj_smooth.html,
|
2012-01-11 04:20:17 +08:00
|
|
|
"lj/smooth/linear/omp"_pair_lj_smooth_linear.html,
|
2011-06-01 07:38:19 +08:00
|
|
|
"lj96/cut/cuda"_pair_lj96.html,
|
|
|
|
|
"lj96/cut/gpu"_pair_lj96.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"lj96/cut/omp"_pair_lj96.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"lubricate/omp"_pair_lubricate.html,
|
|
|
|
|
"lubricate/poly/omp"_pair_lubricate.html,
|
2012-03-02 23:44:23 +08:00
|
|
|
"meam/spline/omp"_pair_meam_spline.html,
|
2011-06-09 05:46:03 +08:00
|
|
|
"morse/cuda"_pair_morse.html,
|
2011-05-27 08:22:06 +08:00
|
|
|
"morse/gpu"_pair_morse.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"morse/omp"_pair_morse.html,
|
2011-06-09 04:56:17 +08:00
|
|
|
"morse/opt"_pair_morse.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"peri/lps/omp"_pair_peri.html,
|
|
|
|
|
"peri/pmb/omp"_pair_peri.html,
|
|
|
|
|
"rebo/omp"_pair_airebo.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"resquared/gpu"_pair_resquared.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"resquared/omp"_pair_resquared.html,
|
|
|
|
|
"soft/omp"_pair_soft.html,
|
2011-10-20 23:41:59 +08:00
|
|
|
"sw/cuda"_pair_sw.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"sw/omp"_pair_sw.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"table/gpu"_pair_table.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"table/omp"_pair_table.html,
|
2011-10-20 23:41:59 +08:00
|
|
|
"tersoff/cuda"_pair_tersoff.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"tersoff/omp"_pair_tersoff.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"tersoff/table/omp"_pair_tersoff.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"tersoff/zbl/omp"_pair_tersoff_zbl.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"tri/lj/omp"_pair_tri_lj.html,
|
2012-01-25 23:33:51 +08:00
|
|
|
"yukawa/gpu"_pair_yukawa.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"yukawa/omp"_pair_yukawa.html,
|
2012-08-21 22:05:36 +08:00
|
|
|
"yukawa/colloid/gpu"_pair_yukawa_colloid.html,
|
2011-10-07 01:32:51 +08:00
|
|
|
"yukawa/colloid/omp"_pair_yukawa_colloid.html :tb(c=4,ea=c)
|
2011-05-27 08:22:06 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Bond_style potentials :h4
|
|
|
|
|
|
|
|
|
|
See the "bond_style"_bond_style.html command for an overview of bond
|
|
|
|
|
potentials. Click on the style itself for a full description:
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
|
"none"_bond_none.html,
|
|
|
|
|
"hybrid"_bond_hybrid.html,
|
|
|
|
|
"class2"_bond_class2.html,
|
|
|
|
|
"fene"_bond_fene.html,
|
|
|
|
|
"fene/expand"_bond_fene_expand.html,
|
|
|
|
|
"harmonic"_bond_harmonic.html,
|
|
|
|
|
"morse"_bond_morse.html,
|
|
|
|
|
"nonlinear"_bond_nonlinear.html,
|
2009-08-11 04:13:44 +08:00
|
|
|
"quartic"_bond_quartic.html,
|
|
|
|
|
"table"_bond_table.html :tb(c=4,ea=c,w=100)
|
2007-02-10 05:37:30 +08:00
|
|
|
|
2011-08-09 06:53:15 +08:00
|
|
|
These are bond styles contributed by users, which can be used if
|
2011-08-26 00:46:23 +08:00
|
|
|
"LAMMPS is built with the appropriate
|
|
|
|
|
package"_Section_start.html#start_3.
|
2011-08-09 06:53:15 +08:00
|
|
|
|
|
|
|
|
"harmonic/shift"_bond_harmonic_shift.html,
|
|
|
|
|
"harmonic/shift/cut"_bond_harmonic_shift_cut.html :tb(c=4,ea=c)
|
|
|
|
|
|
2011-12-01 23:35:32 +08:00
|
|
|
These are accelerated bond styles, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
|
|
|
|
"class2/omp"_bond_class2.html,
|
|
|
|
|
"fene/omp"_bond_fene.html,
|
|
|
|
|
"fene/expand/omp"_bond_fene_expand.html,
|
|
|
|
|
"harmonic/omp"_bond_harmonic.html,
|
|
|
|
|
"harmonic/shift/omp"_bond_harmonic_shift.html,
|
|
|
|
|
"harmonic/shift/cut/omp"_bond_harmonic_shift_cut.html,
|
|
|
|
|
"morse/omp"_bond_morse.html,
|
|
|
|
|
"nonlinear/omp"_bond_nonlinear.html,
|
|
|
|
|
"quartic/omp"_bond_quartic.html,
|
|
|
|
|
"table/omp"_bond_table.html :tb(c=4,ea=c,w=100)
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
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|
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|
2009-11-05 06:17:11 +08:00
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Angle_style potentials :h4
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See the "angle_style"_angle_style.html command for an overview of
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angle potentials. Click on the style itself for a full description:
|
2007-02-10 05:37:30 +08:00
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"none"_angle_none.html,
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"hybrid"_angle_hybrid.html,
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"charmm"_angle_charmm.html,
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"class2"_angle_class2.html,
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"cosine"_angle_cosine.html,
|
2008-01-22 07:52:32 +08:00
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"cosine/delta"_angle_cosine_delta.html,
|
2010-10-26 04:30:15 +08:00
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"cosine/periodic"_angle_cosine_periodic.html,
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2007-02-10 05:37:30 +08:00
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"cosine/squared"_angle_cosine_squared.html,
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2009-08-11 04:13:44 +08:00
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"harmonic"_angle_harmonic.html,
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"table"_angle_table.html :tb(c=4,ea=c,w=100)
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2007-02-10 05:37:30 +08:00
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2008-02-09 05:01:37 +08:00
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These are angle styles contributed by users, which can be used if
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2011-08-26 00:46:23 +08:00
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"LAMMPS is built with the appropriate
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package"_Section_start.html#start_3.
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2008-02-09 05:01:37 +08:00
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2011-12-01 23:35:32 +08:00
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"sdk"_angle_sdk.html,
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2011-08-09 06:53:15 +08:00
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"cosine/shift"_angle_cosine_shift.html,
|
2012-01-11 04:05:45 +08:00
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"cosine/shift/exp"_angle_cosine_shift_exp.html,
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2012-10-27 07:04:41 +08:00
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"dipole"_angle_dipole.html,
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"fourier"_angle_fourier.html,
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"fourier/simple"_angle_fourier_simple.html,
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"quartic"_angle_quartic.html :tb(c=4,ea=c)
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2008-02-09 05:01:37 +08:00
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2011-12-01 23:35:32 +08:00
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These are accelerated angle styles, which can be used if LAMMPS is
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built with the "appropriate accelerated
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package"_Section_accelerate.html.
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"charmm/omp"_angle_charmm.html,
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"class2/omp"_angle_class2.html,
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"cosine/omp"_angle_cosine.html,
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"cosine/delta/omp"_angle_cosine_delta.html,
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"cosine/periodic/omp"_angle_cosine_periodic.html,
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"cosine/shift/omp"_angle_cosine_shift.html,
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"cosine/shift/exp/omp"_angle_cosine_shift_exp.html,
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"cosine/squared/omp"_angle_cosine_squared.html,
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2012-03-02 23:44:23 +08:00
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"dipole/omp"_angle_dipole.html
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2011-12-01 23:35:32 +08:00
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"harmonic/omp"_angle_harmonic.html,
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"table/omp"_angle_table.html :tb(c=4,ea=c,w=100)
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2007-02-10 05:37:30 +08:00
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:line
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2009-11-05 06:17:11 +08:00
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Dihedral_style potentials :h4
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See the "dihedral_style"_dihedral_style.html command for an overview
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of dihedral potentials. Click on the style itself for a full
|
2006-09-22 00:22:34 +08:00
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description:
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|
2007-02-10 05:37:30 +08:00
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"none"_dihedral_none.html,
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"hybrid"_dihedral_hybrid.html,
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"charmm"_dihedral_charmm.html,
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"class2"_dihedral_class2.html,
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"harmonic"_dihedral_harmonic.html,
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"helix"_dihedral_helix.html,
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"multi/harmonic"_dihedral_multi_harmonic.html,
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"opls"_dihedral_opls.html :tb(c=4,ea=c,w=100)
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|
2011-08-09 06:53:15 +08:00
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|
These are dihedral styles contributed by users, which can be used if
|
2011-08-26 00:46:23 +08:00
|
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|
"LAMMPS is built with the appropriate
|
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|
|
|
package"_Section_start.html#start_3.
|
2011-08-09 06:53:15 +08:00
|
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|
2012-01-11 04:58:04 +08:00
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|
"cosine/shift/exp"_dihedral_cosine_shift_exp.html,
|
2012-10-27 07:04:41 +08:00
|
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|
"fourier"_dihedral_fourier.html,
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|
"nharmonic"_dihedral_nharmonic.html,
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|
"quadratic"_dihedral_quadratic.html,
|
2012-01-11 04:58:04 +08:00
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|
"table"_dihedral_table.html :tb(c=4,ea=c)
|
2011-08-09 06:53:15 +08:00
|
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|
2011-10-07 01:32:51 +08:00
|
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|
These are accelerated dihedral styles, which can be used if LAMMPS is
|
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|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
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|
|
|
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|
|
|
"charmm/omp"_dihedral_charmm.html,
|
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|
"class2/omp"_dihedral_class2.html,
|
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|
"cosine/shift/exp/omp"_dihedral_cosine_shift_exp.html,
|
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|
"harmonic/omp"_dihedral_harmonic.html,
|
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|
"helix/omp"_dihedral_helix.html,
|
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|
"multi/harmonic/omp"_dihedral_multi_harmonic.html,
|
2012-03-02 23:44:23 +08:00
|
|
|
"opls/omp"_dihedral_opls.html
|
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|
"table/omp"_dihedral_table.html :tb(c=4,ea=c,w=100)
|
2011-10-07 01:32:51 +08:00
|
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|
2007-02-10 05:37:30 +08:00
|
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|
:line
|
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|
2009-11-05 06:17:11 +08:00
|
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|
Improper_style potentials :h4
|
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|
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|
See the "improper_style"_improper_style.html command for an overview
|
|
|
|
|
of improper potentials. Click on the style itself for a full
|
2006-09-22 00:22:34 +08:00
|
|
|
description:
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
"none"_improper_none.html,
|
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|
"hybrid"_improper_hybrid.html,
|
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|
"class2"_improper_class2.html,
|
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|
|
|
"cvff"_improper_cvff.html,
|
2010-10-26 04:30:15 +08:00
|
|
|
"harmonic"_improper_harmonic.html,
|
|
|
|
|
"umbrella"_improper_umbrella.html :tb(c=4,ea=c,w=100)
|
2007-02-23 00:59:04 +08:00
|
|
|
|
2012-05-23 00:09:28 +08:00
|
|
|
These are improper styles contributed by users, which can be used if
|
|
|
|
|
"LAMMPS is built with the appropriate
|
|
|
|
|
package"_Section_start.html#start_3.
|
|
|
|
|
|
|
|
|
|
"cossq"_improper_cossq.html,
|
|
|
|
|
"ring"_improper_ring.html :tb(c=4,ea=c)
|
|
|
|
|
|
2011-12-01 23:35:32 +08:00
|
|
|
These are accelerated improper styles, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
|
|
|
|
"class2/omp"_improper_class2.html,
|
2012-06-02 00:41:20 +08:00
|
|
|
"cossq/omp"_improper_cossq.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"cvff/omp"_improper_cvff.html,
|
2012-10-27 07:04:41 +08:00
|
|
|
"fourier"_improper_fourier.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"harmonic/omp"_improper_harmonic.html,
|
2012-06-02 00:41:20 +08:00
|
|
|
"ring/omp"_improper_ring.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"umbrella/omp"_improper_umbrella.html :tb(c=4,ea=c,w=100)
|
|
|
|
|
|
2007-02-23 00:59:04 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Kspace solvers :h4
|
|
|
|
|
|
|
|
|
|
See the "kspace_style"_kspace_style.html command for an overview of
|
|
|
|
|
Kspace solvers. Click on the style itself for a full description:
|
2007-02-23 00:59:04 +08:00
|
|
|
|
|
|
|
|
"ewald"_kspace_style.html,
|
2012-10-03 01:05:30 +08:00
|
|
|
"ewald/disp"_kspace_style.html,
|
|
|
|
|
"msm"_kspace_style.html,
|
2007-02-23 00:59:04 +08:00
|
|
|
"pppm"_kspace_style.html,
|
2011-08-09 03:49:47 +08:00
|
|
|
"pppm/cg"_kspace_style.html,
|
2012-10-03 01:05:30 +08:00
|
|
|
"pppm/disp"_kspace_style.html,
|
|
|
|
|
"pppm/disp/tip4p"_kspace_style.html,
|
2007-02-23 00:59:04 +08:00
|
|
|
"pppm/tip4p"_kspace_style.html :tb(c=4,ea=c,w=100)
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2011-05-27 08:22:06 +08:00
|
|
|
These are accelerated Kspace solvers, which can be used if LAMMPS is
|
|
|
|
|
built with the "appropriate accelerated
|
|
|
|
|
package"_Section_accelerate.html.
|
|
|
|
|
|
2011-12-01 23:35:32 +08:00
|
|
|
"ewald/omp"_kspace_style.html,
|
2011-05-28 01:59:03 +08:00
|
|
|
"pppm/cuda"_kspace_style.html,
|
2011-12-01 23:35:32 +08:00
|
|
|
"pppm/gpu"_kspace_style.html,
|
|
|
|
|
"pppm/omp"_kspace_style.html,
|
2012-01-07 01:38:57 +08:00
|
|
|
"pppm/cg/omp"_kspace_style.html,
|
2012-10-19 23:39:31 +08:00
|
|
|
"pppm/tip4p/omp"_kspace_style.html :tb(c=4,ea=c)
|
