2006-09-22 00:22:34 +08:00
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"Previous Section"_Section_start.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_howto.html :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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3. Commands :h3
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This section describes how a LAMMPS input script is formatted and what
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commands are used to define a LAMMPS simulation.
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3.1 "LAMMPS input script"_#3_1
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3.2 "Parsing rules"_#3_2
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3.3 "Input script structure"_#3_3
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3.4 "Commands listed by category"_#3_4
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3.5 "Commands listed alphabetically"_#3_5 :all(b)
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:line
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3.1 LAMMPS input script :link(3_1),h4
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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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3.2 Parsing rules :link(3_2),h4
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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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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 $x refer to variable names
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"myTemp" and "x". See the "variable"_variable.html command for
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details of how strings are assigned to variables and how they are
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substituted for in input script commands.
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(4) The line is broken into "words" separated by whitespace (tabs,
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spaces). Note that words can thus contain letters, digits,
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underscores, or punctuation characters.
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(5) The first word is the command name. All successive words in the
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line are arguments.
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2010-01-20 04:04:41 +08:00
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(6) If you want text with spaces to be treated as a single argument,
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it can be enclosed in double quotes. The quotes are removed when the
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single argument is stored in its final form. See the "dump modify
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format"_dump_modify.html or "if"_if.html commands for examples. A "#"
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or "$" character that is between double quotes will not be treated as
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a comment indicator in (2) or substituted for as a variable in (3).
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2006-09-22 00:22:34 +08:00
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:line
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3.3 Input script structure :h4,link(3_3)
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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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"this section"_Section_example.html, and animated on the "LAMMPS WWW
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Site"_lws.
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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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"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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command. Energy minimization (molecular statics) is performed using
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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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3.4 Commands listed by category :link(3_4),h4
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This section lists all LAMMPS commands, grouped by category. The
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"next section"_#3_5 lists the same commands alphabetically. Note that
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some style options for some commands are part of specific LAMMPS
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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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"lattice"_lattice.html, "read_data"_read_data.html,
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"read_restart"_read_restart.html, "region"_region.html,
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"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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2007-03-27 05:33:10 +08:00
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"communicate"_communicate.html, "dipole"_dipole.html,
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"group"_group.html, "mass"_mass.html, "min_modify"_min_modify.html,
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"min_style"_min_style.html, "neigh_modify"_neigh_modify.html,
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"neighbor"_neighbor.html, "reset_timestep"_reset_timestep.html,
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2007-06-20 20:56:17 +08:00
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"run_style"_run_style.html, "set"_set.html, "shape"_shape.html,
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"timestep"_timestep.html, "velocity"_velocity.html
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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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"dump"_dump.html, "dump_modify"_dump_modify.html,
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"restart"_restart.html, "thermo"_thermo.html,
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"thermo_modify"_thermo_modify.html, "thermo_style"_thermo_style.html,
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"undump"_undump.html, "write_restart"_write_restart.html
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Actions:
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"delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html,
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2007-06-28 00:47:01 +08:00
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"displace_atoms"_displace_atoms.html,
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"displace_box"_displace_box.html, "minimize"_minimize.html,
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"prd"_prd.html, "run"_run.html, "temper"_temper.html
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Miscellaneous:
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2007-05-01 07:37:43 +08:00
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"clear"_clear.html, "echo"_echo.html, "if"_if.html,
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"include"_include.html, "jump"_jump.html, "label"_label.html,
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"log"_log.html, "next"_next.html, "print"_print.html,
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"shell"_shell.html, "variable"_variable.html
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:line
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3.5 Individual commands :h4,link(3_5),link(comm)
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This section lists all LAMMPS commands alphabetically, with a separate
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listing below of styles within certain commands. The "previous
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section"_#3_4 lists the same commands, grouped by category. Note that
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some style options for some commands are part of specific LAMMPS
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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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"angle_coeff"_angle_coeff.html,
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"angle_style"_angle_style.html,
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"atom_modify"_atom_modify.html,
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"atom_style"_atom_style.html,
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"bond_coeff"_bond_coeff.html,
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"bond_style"_bond_style.html,
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"boundary"_boundary.html,
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2007-06-28 04:56:05 +08:00
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"change_box"_change_box.html,
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2006-09-22 00:22:34 +08:00
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"clear"_clear.html,
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2007-03-27 05:33:10 +08:00
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"communicate"_communicate.html,
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2007-02-10 05:37:30 +08:00
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"compute"_compute.html,
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"compute_modify"_compute_modify.html,
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2006-09-22 00:22:34 +08:00
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"create_atoms"_create_atoms.html,
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"create_box"_create_box.html,
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"delete_atoms"_delete_atoms.html,
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"delete_bonds"_delete_bonds.html,
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"dielectric"_dielectric.html,
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"dihedral_coeff"_dihedral_coeff.html,
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"dihedral_style"_dihedral_style.html,
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"dimension"_dimension.html,
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"dipole"_dipole.html,
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"displace_atoms"_displace_atoms.html,
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2007-06-28 00:47:01 +08:00
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"displace_box"_displace_box.html,
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2006-09-22 00:22:34 +08:00
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"dump"_dump.html,
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"dump_modify"_dump_modify.html,
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"echo"_echo.html,
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"fix"_fix.html,
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"fix_modify"_fix_modify.html,
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"group"_group.html,
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2007-05-01 07:37:43 +08:00
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"if"_if.html,
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2006-09-22 00:22:34 +08:00
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"improper_coeff"_improper_coeff.html,
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"improper_style"_improper_style.html,
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"include"_include.html,
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"jump"_jump.html,
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"kspace_modify"_kspace_modify.html,
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"kspace_style"_kspace_style.html,
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"label"_label.html,
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"lattice"_lattice.html,
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"log"_log.html,
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"mass"_mass.html,
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"minimize"_minimize.html,
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"min_modify"_min_modify.html,
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"min_style"_min_style.html,
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"neigh_modify"_neigh_modify.html,
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"neighbor"_neighbor.html,
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"newton"_newton.html,
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"next"_next.html,
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"pair_coeff"_pair_coeff.html,
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"pair_modify"_pair_modify.html,
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"pair_style"_pair_style.html,
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"pair_write"_pair_write.html,
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2009-10-30 06:41:53 +08:00
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"prd"_prd.html,
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2006-09-22 00:22:34 +08:00
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"print"_print.html,
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"processors"_processors.html,
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"read_data"_read_data.html,
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"read_restart"_read_restart.html,
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"region"_region.html,
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"replicate"_replicate.html,
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"reset_timestep"_reset_timestep.html,
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"restart"_restart.html,
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"run"_run.html,
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"run_style"_run_style.html,
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"set"_set.html,
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2007-06-20 20:56:17 +08:00
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"shape"_shape.html,
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2006-09-22 00:22:34 +08:00
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"shell"_shell.html,
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"special_bonds"_special_bonds.html,
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"temper"_temper.html,
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"thermo"_thermo.html,
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"thermo_modify"_thermo_modify.html,
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"thermo_style"_thermo_style.html,
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"timestep"_timestep.html,
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2007-02-10 05:37:30 +08:00
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"uncompute"_uncompute.html,
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2006-09-22 00:22:34 +08:00
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"undump"_undump.html,
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"unfix"_unfix.html,
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"units"_units.html,
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"variable"_variable.html,
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"velocity"_velocity.html,
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"write_restart"_write_restart.html :tb(c=6,ea=c)
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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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Fix styles :h4
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See the "fix"_fix.html command for one-line descriptions
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2007-10-03 05:55:02 +08:00
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of each style or click on the style itself for a full description:
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2006-09-22 00:22:34 +08:00
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2007-02-10 05:37:30 +08:00
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"addforce"_fix_addforce.html,
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"aveforce"_fix_aveforce.html,
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2007-09-28 07:25:52 +08:00
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"ave/atom"_fix_ave_atom.html,
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2009-12-15 09:21:23 +08:00
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"ave/histo"_fix_ave_histo.html,
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2007-02-21 08:18:01 +08:00
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"ave/spatial"_fix_ave_spatial.html,
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"ave/time"_fix_ave_time.html,
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2009-01-06 06:26:31 +08:00
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"bond/break"_fix_bond_break.html,
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"bond/create"_fix_bond_create.html,
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2008-05-16 05:21:50 +08:00
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"bond/swap"_fix_bond_swap.html,
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2009-03-06 05:17:05 +08:00
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"box/relax"_fix_box_relax.html,
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2007-04-10 22:38:18 +08:00
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"deform"_fix_deform.html,
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2007-02-10 05:37:30 +08:00
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"deposit"_fix_deposit.html,
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"drag"_fix_drag.html,
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2007-10-11 06:28:11 +08:00
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"dt/reset"_fix_dt_reset.html,
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2007-02-10 05:37:30 +08:00
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"efield"_fix_efield.html,
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"enforce2d"_fix_enforce2d.html,
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2009-03-19 01:37:50 +08:00
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"evaporate"_fix_evaporate.html,
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2007-02-10 05:37:30 +08:00
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"freeze"_fix_freeze.html,
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"gravity"_fix_gravity.html,
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2007-04-20 23:38:14 +08:00
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"heat"_fix_heat.html,
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2007-02-10 05:37:30 +08:00
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"indent"_fix_indent.html,
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"langevin"_fix_langevin.html,
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"lineforce"_fix_lineforce.html,
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"momentum"_fix_momentum.html,
|
2009-12-04 01:57:33 +08:00
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"move"_fix_move.html,
|
2010-04-03 00:51:06 +08:00
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"nph"_fix_nh.html,
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"nph/asphere"_fix_nph_asphere.html,
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"nph/sphere"_fix_nph_sphere.html,
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"npt"_fix_nh.html,
|
2007-05-01 07:37:43 +08:00
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"npt/asphere"_fix_npt_asphere.html,
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2008-03-20 06:23:37 +08:00
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"npt/sphere"_fix_npt_sphere.html,
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2007-02-10 05:37:30 +08:00
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"nve"_fix_nve.html,
|
2007-04-20 07:25:27 +08:00
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"nve/asphere"_fix_nve_asphere.html,
|
2007-09-06 00:05:47 +08:00
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"nve/limit"_fix_nve_limit.html,
|
2007-03-23 01:05:12 +08:00
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"nve/noforce"_fix_nve_noforce.html,
|
2008-03-18 08:23:39 +08:00
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"nve/sphere"_fix_nve_sphere.html,
|
2010-04-03 00:51:06 +08:00
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"nvt"_fix_nh.html,
|
2007-05-01 07:37:43 +08:00
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"nvt/asphere"_fix_nvt_asphere.html,
|
2007-06-20 21:09:50 +08:00
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"nvt/sllod"_fix_nvt_sllod.html,
|
2008-03-20 06:23:37 +08:00
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"nvt/sphere"_fix_nvt_sphere.html,
|
2007-02-10 05:37:30 +08:00
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"orient/fcc"_fix_orient_fcc.html,
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"planeforce"_fix_planeforce.html,
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"poems"_fix_poems.html,
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"pour"_fix_pour.html,
|
2008-03-19 06:21:46 +08:00
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"press/berendsen"_fix_press_berendsen.html,
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2007-02-10 05:37:30 +08:00
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"print"_fix_print.html,
|
2009-06-23 05:17:38 +08:00
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"reax/bonds"_fix_reax_bonds.html,
|
2007-02-10 05:37:30 +08:00
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"recenter"_fix_recenter.html,
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"rigid"_fix_rigid.html,
|
2010-05-02 08:59:55 +08:00
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"rigid/nve"_fix_rigid.html,
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"rigid/nvt"_fix_rigid.html,
|
2007-02-10 05:37:30 +08:00
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"setforce"_fix_setforce.html,
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"shake"_fix_shake.html,
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"spring"_fix_spring.html,
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"spring/rg"_fix_spring_rg.html,
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"spring/self"_fix_spring_self.html,
|
2009-12-22 08:22:16 +08:00
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"store/force"_fix_store_force.html,
|
2010-06-04 08:37:28 +08:00
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"store/state"_fix_store_state.html,
|
2008-03-12 00:37:01 +08:00
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"temp/berendsen"_fix_temp_berendsen.html,
|
2007-02-10 05:37:30 +08:00
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"temp/rescale"_fix_temp_rescale.html,
|
2008-05-15 05:40:02 +08:00
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"thermal/conductivity"_fix_thermal_conductivity.html,
|
2007-02-10 05:37:30 +08:00
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"tmd"_fix_tmd.html,
|
2009-04-07 05:26:59 +08:00
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"ttm"_fix_ttm.html,
|
2007-10-17 02:39:08 +08:00
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"viscosity"_fix_viscosity.html,
|
2007-02-10 05:37:30 +08:00
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"viscous"_fix_viscous.html,
|
2009-11-18 08:30:50 +08:00
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"wall/colloid"_fix_wall.html,
|
2007-02-10 05:37:30 +08:00
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"wall/gran"_fix_wall_gran.html,
|
2010-01-09 06:54:29 +08:00
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"wall/harmonic"_fix_wall.html,
|
2009-11-18 08:30:50 +08:00
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"wall/lj126"_fix_wall.html,
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"wall/lj93"_fix_wall.html,
|
2010-01-09 06:55:57 +08:00
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"wall/reflect"_fix_wall_reflect.html,
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"wall/region"_fix_wall_region.html :tb(c=8,ea=c)
|
2007-02-10 05:37:30 +08:00
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|
2008-05-16 06:05:51 +08:00
|
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These are fix styles contributed by users, which can be used if
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"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
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|
2009-09-25 01:42:17 +08:00
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"atc"_fix_atc.html,
|
2009-11-06 23:25:30 +08:00
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"imd"_fix_imd.html,
|
2008-05-16 06:05:51 +08:00
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"smd"_fix_smd.html :tb(c=4,ea=c)
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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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Compute styles :h4
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See the "compute"_compute.html command for one-line descriptions of
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each style or click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
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|
2009-12-19 01:25:39 +08:00
|
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|
"angle/local"_compute_angle_local.html,
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"bond/local"_compute_bond_local.html,
|
2010-02-09 06:34:21 +08:00
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|
"centro/atom"_compute_centro_atom.html,
|
2009-01-20 01:18:42 +08:00
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"cna/atom"_compute_cna_atom.html,
|
2009-12-04 08:42:15 +08:00
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"com"_compute_com.html,
|
2009-12-22 01:26:47 +08:00
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|
"com/molecule"_compute_com_molecule.html,
|
2007-05-15 00:14:17 +08:00
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|
"coord/atom"_compute_coord_atom.html,
|
2008-07-25 03:43:24 +08:00
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|
"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
|
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|
"erotate/asphere"_compute_erotate_asphere.html,
|
2008-03-18 08:23:39 +08:00
|
|
|
"erotate/sphere"_compute_erotate_sphere.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,
|
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,
|
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,
|
|
|
|
|
"temp/sphere"_compute_temp_sphere.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
|
|
|
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
|
|
2007-11-02 03:05:40 +08:00
|
|
|
"ackland/atom"_compute_ackland_atom.html :tb(c=6,ea=c)
|
2007-10-03 05:55:02 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
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|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Pair_style potentials :h4
|
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|
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|
|
|
|
|
|
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,
|
2007-06-26 08:03:39 +08:00
|
|
|
"airebo"_pair_airebo.html,
|
2009-06-05 00:56:59 +08:00
|
|
|
"born/coul/long"_pair_born.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,
|
2007-06-23 08:24:15 +08:00
|
|
|
"colloid"_pair_colloid.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,
|
2007-10-12 22:50:04 +08:00
|
|
|
"coul/long"_pair_coul.html,
|
|
|
|
|
"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/opt"_pair_eam.html,
|
|
|
|
|
"eam/alloy"_pair_eam.html,
|
|
|
|
|
"eam/alloy/opt"_pair_eam.html,
|
|
|
|
|
"eam/fs"_pair_eam.html,
|
|
|
|
|
"eam/fs/opt"_pair_eam.html,
|
2007-04-20 07:25:27 +08:00
|
|
|
"gayberne"_pair_gayberne.html,
|
2009-08-13 00:45:55 +08:00
|
|
|
"gayberne/gpu"_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,
|
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/charmm/coul/long/opt"_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,
|
2009-08-13 00:45:55 +08:00
|
|
|
"lj/cut/gpu"_pair_lj.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"lj/cut/opt"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/cut"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/debye"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/long"_pair_lj.html,
|
|
|
|
|
"lj/cut/coul/long/tip4p"_pair_lj.html,
|
|
|
|
|
"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,
|
2009-08-11 04:13:44 +08:00
|
|
|
"lj96/cut"_pair_lj96_cut.html,
|
2007-10-12 07:52:34 +08:00
|
|
|
"lubricate"_pair_lubricate.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"meam"_pair_meam.html,
|
|
|
|
|
"morse"_pair_morse.html,
|
|
|
|
|
"morse/opt"_pair_morse.html,
|
2008-07-25 03:43:24 +08:00
|
|
|
"peri/pmb"_pair_peri_pmb.html,
|
2009-02-07 00:12:07 +08:00
|
|
|
"reax"_pair_reax.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,
|
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
|
|
|
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
|
|
|
|
|
|
"buck/coul"_pair_buck_coul.html,
|
2008-02-09 05:01:37 +08:00
|
|
|
"cg/cmm"_pair_cmm.html,
|
|
|
|
|
"cg/cmm/coul/cut"_pair_cmm.html,
|
|
|
|
|
"cg/cmm/coul/long"_pair_cmm.html,
|
2009-11-06 03:59:04 +08:00
|
|
|
"eam/cd"_pair_eam.html,
|
2007-10-03 05:55:02 +08:00
|
|
|
"lj/coul"_pair_lj_coul.html :tb(c=4,ea=c)
|
|
|
|
|
|
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
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Angle_style potentials :h4
|
|
|
|
|
|
|
|
|
|
See the "angle_style"_angle_style.html command for an overview of
|
|
|
|
|
angle potentials. Click on the style itself for a full description:
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
|
"none"_angle_none.html,
|
|
|
|
|
"hybrid"_angle_hybrid.html,
|
|
|
|
|
"charmm"_angle_charmm.html,
|
|
|
|
|
"class2"_angle_class2.html,
|
|
|
|
|
"cosine"_angle_cosine.html,
|
2008-01-22 07:52:32 +08:00
|
|
|
"cosine/delta"_angle_cosine_delta.html,
|
2007-02-10 05:37:30 +08:00
|
|
|
"cosine/squared"_angle_cosine_squared.html,
|
2009-08-11 04:13:44 +08:00
|
|
|
"harmonic"_angle_harmonic.html,
|
|
|
|
|
"table"_angle_table.html :tb(c=4,ea=c,w=100)
|
2007-02-10 05:37:30 +08:00
|
|
|
|
2008-02-09 05:01:37 +08:00
|
|
|
These are angle styles contributed by users, which can be used if
|
|
|
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
|
|
|
|
|
|
"cg/cmm"_angle_cmm.html :tb(c=4,ea=c)
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Dihedral_style potentials :h4
|
|
|
|
|
|
|
|
|
|
See the "dihedral_style"_dihedral_style.html command for an overview
|
|
|
|
|
of dihedral 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"_dihedral_none.html,
|
|
|
|
|
"hybrid"_dihedral_hybrid.html,
|
|
|
|
|
"charmm"_dihedral_charmm.html,
|
|
|
|
|
"class2"_dihedral_class2.html,
|
|
|
|
|
"harmonic"_dihedral_harmonic.html,
|
|
|
|
|
"helix"_dihedral_helix.html,
|
|
|
|
|
"multi/harmonic"_dihedral_multi_harmonic.html,
|
|
|
|
|
"opls"_dihedral_opls.html :tb(c=4,ea=c,w=100)
|
|
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
Improper_style potentials :h4
|
|
|
|
|
|
|
|
|
|
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,
|
|
|
|
|
"hybrid"_improper_hybrid.html,
|
|
|
|
|
"class2"_improper_class2.html,
|
|
|
|
|
"cvff"_improper_cvff.html,
|
|
|
|
|
"harmonic"_improper_harmonic.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,
|
|
|
|
|
"pppm"_kspace_style.html,
|
|
|
|
|
"pppm/tip4p"_kspace_style.html :tb(c=4,ea=c,w=100)
|
2007-10-03 05:55:02 +08:00
|
|
|
|
|
|
|
|
These are Kspace solvers contributed by users, which can be used if
|
|
|
|
|
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
|
|
|
|
|
|
2007-10-03 07:25:46 +08:00
|
|
|
"ewald/n"_kspace_style.html :tb(c=4,ea=c,w=100)
|
