forked from lijiext/lammps
1084 lines
38 KiB
Plaintext
1084 lines
38 KiB
Plaintext
"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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: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 the
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input script commands used to define a LAMMPS simulation.
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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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:line
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:line
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3.1 LAMMPS input script :link(cmd_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(cmd_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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(1) If the last printable character on the line is a "&" character,
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the command is assumed to continue on the next line. The next line is
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concatenated to the previous line by removing the "&" character and
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line break. This allows long commands to be continued across two or
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more lines. See the discussion of triple quotes in (6) for how to
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continue a command across multiple line without using "&" characters.
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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).
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If the $ is followed by curly brackets, then the variable name is the
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text inside the curly brackets. If no curly brackets follow the $,
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then the variable name is the single character immediately following
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the $. Thus $\{myTemp\} and $x refer to variable names "myTemp" and
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"x".
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How the variable is converted to a text string depends on what style
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of variable it is; see the "variable"_variable doc page for details.
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It can be a variable that stores multiple text strings, and return one
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of them. The returned text string can be multiple "words" (space
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separated) which will then be interpreted as multiple arguments in the
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input command. The variable can also store a numeric formula which
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will be evaluated and its numeric result returned as a string.
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As a special case, if the $ is followed by parenthesis, then the text
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inside the parenthesis is treated as an "immediate" variable and
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evaluated as an "equal-style variable"_variable.html. This is a way
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to use numeric formulas in an input script without having to assign
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them to variable names. For example, these 3 input script lines:
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variable X equal (xlo+xhi)/2+sqrt(v_area)
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region 1 block $X 2 INF INF EDGE EDGE
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variable X delete :pre
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can be replaced by
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region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE :pre
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so that you do not have to define (or discard) a temporary variable X.
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Note that neither the curly-bracket or immediate form of variables can
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contain nested $ characters for other variables to substitute for.
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Thus you cannot do this:
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variable a equal 2
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variable b2 equal 4
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print "B2 = $\{b$a\}" :pre
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Nor can you specify this $($x-1.0) for an immediate variable, but
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you could use $(v_x-1.0), since the latter is valid syntax for an
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"equal-style variable"_variable.html.
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See the "variable"_variable.html command for more details of how
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strings are assigned to variables and evaluated, and how they can be
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used 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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(6) If you want text with spaces to be treated as a single argument,
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it can be enclosed in either single or double or triple quotes. A
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long single argument enclosed in single or double quotes can span
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multiple lines if the "&" character is used, as described above. When
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the lines are concatenated together (and the "&" characters and line
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breaks removed), the text will become a single line. If you want
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multiple lines of an argument to retain their line breaks, the text
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can be enclosed in triple quotes, in which case "&" characters are not
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needed. For example:
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print "Volume = $v"
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print 'Volume = $v'
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if "$\{steps\} > 1000" then quit
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variable a string "red green blue &
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purple orange cyan"
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print """
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System volume = $v
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System temperature = $t
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""" :pre
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In each case, the single, double, or triple quotes are removed when
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the single argument they enclose is stored internally.
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See the "dump modify format"_dump_modify.html, "print"_print.html,
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"if"_if.html, and "python"_python.html commands for examples.
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A "#" or "$" character that is between quotes will not be treated as a
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comment indicator in (2) or substituted for as a 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 single, double, or
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triple 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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:line
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3.3 Input script structure :h4,link(cmd_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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"Section_example"_Section_example.html, and animated on the "LAMMPS
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WWW 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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(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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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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(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(cmd_4),h4
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This section lists all LAMMPS commands, grouped by category. The
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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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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_dump"_read_dump.html, "read_restart"_read_restart.html,
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"region"_region.html, "replicate"_replicate.html
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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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"comm_style"_comm_style.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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Fixes:
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"fix"_fix.html, "fix_modify"_fix_modify.html, "unfix"_unfix.html
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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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Output:
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"dump"_dump.html, "dump image"_dump_image.html,
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"dump_modify"_dump_modify.html, "dump movie"_dump_image.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_data"_write_data.html,
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"write_dump"_write_dump.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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"displace_atoms"_displace_atoms.html, "change_box"_change_box.html,
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"minimize"_minimize.html, "neb"_neb.html "prd"_prd.html,
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"rerun"_rerun.html, "run"_run.html, "temper"_temper.html
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Miscellaneous:
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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(cmd_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"_#cmd_4 lists the same commands, grouped by category. Note
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that 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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"balance"_balance.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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"box"_box.html,
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"change_box"_change_box.html,
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"clear"_clear.html,
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"comm_modify"_comm_modify.html,
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"comm_style"_comm_style.html,
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"compute"_compute.html,
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"compute_modify"_compute_modify.html,
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"create_atoms"_create_atoms.html,
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"create_bonds"_create_bonds.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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"displace_atoms"_displace_atoms.html,
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"dump"_dump.html,
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"dump image"_dump_image.html,
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"dump_modify"_dump_modify.html,
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"dump movie"_dump_image.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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"if"_if.html,
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"info"_info.html,
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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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"molecule"_molecule.html,
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"neb"_neb.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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"package"_package.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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"partition"_partition.html,
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"prd"_prd.html,
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"print"_print.html,
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"processors"_processors.html,
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"python"_python.html,
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"quit"_quit.html,
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"read_data"_read_data.html,
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"read_dump"_read_dump.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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"rerun"_rerun.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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"shell"_shell.html,
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"special_bonds"_special_bonds.html,
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"suffix"_suffix.html,
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"tad"_tad.html,
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"temper"_temper.html,
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"thermo"_thermo.html,
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|
"thermo_modify"_thermo_modify.html,
|
|
"thermo_style"_thermo_style.html,
|
|
"timer"_timer.html,
|
|
"timestep"_timestep.html,
|
|
"uncompute"_uncompute.html,
|
|
"undump"_undump.html,
|
|
"unfix"_unfix.html,
|
|
"units"_units.html,
|
|
"variable"_variable.html,
|
|
"velocity"_velocity.html,
|
|
"write_data"_write_data.html,
|
|
"write_dump"_write_dump.html,
|
|
"write_restart"_write_restart.html :tb(c=6,ea=c)
|
|
|
|
These are additional commands in USER packages, which can be used if
|
|
"LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"group2ndx"_group2ndx.html :tb(c=1,ea=c)
|
|
|
|
:line
|
|
|
|
Fix styles :h4
|
|
|
|
See the "fix"_fix.html command for one-line descriptions of each style
|
|
or click on the style itself for a full description. Some of the
|
|
styles have accelerated versions, which can be used if LAMMPS is built
|
|
with the "appropriate accelerated package"_Section_accelerate.html.
|
|
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
|
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"adapt"_fix_adapt.html,
|
|
"addforce (c)"_fix_addforce.html,
|
|
"append/atoms"_fix_append_atoms.html,
|
|
"atom/swap"_fix_atom_swap.html,
|
|
"aveforce (c)"_fix_aveforce.html,
|
|
"ave/atom"_fix_ave_atom.html,
|
|
"ave/chunk"_fix_ave_chunk.html,
|
|
"ave/correlate"_fix_ave_correlate.html,
|
|
"ave/histo"_fix_ave_histo.html,
|
|
"ave/histo/weight"_fix_ave_histo.html,
|
|
"ave/spatial"_fix_ave_spatial.html,
|
|
"ave/time"_fix_ave_time.html,
|
|
"balance"_fix_balance.html,
|
|
"bond/break"_fix_bond_break.html,
|
|
"bond/create"_fix_bond_create.html,
|
|
"bond/swap"_fix_bond_swap.html,
|
|
"box/relax"_fix_box_relax.html,
|
|
"deform (k)"_fix_deform.html,
|
|
"deposit"_fix_deposit.html,
|
|
"drag"_fix_drag.html,
|
|
"dt/reset"_fix_dt_reset.html,
|
|
"efield"_fix_efield.html,
|
|
"enforce2d (c)"_fix_enforce2d.html,
|
|
"evaporate"_fix_evaporate.html,
|
|
"external"_fix_external.html,
|
|
"freeze (c)"_fix_freeze.html,
|
|
"gcmc"_fix_gcmc.html,
|
|
"gld"_fix_gld.html,
|
|
"gravity (co)"_fix_gravity.html,
|
|
"heat"_fix_heat.html,
|
|
"indent"_fix_indent.html,
|
|
"langevin (k)"_fix_langevin.html,
|
|
"lineforce"_fix_lineforce.html,
|
|
"momentum"_fix_momentum.html,
|
|
"move"_fix_move.html,
|
|
"msst"_fix_msst.html,
|
|
"neb"_fix_neb.html,
|
|
"nph (ko)"_fix_nh.html,
|
|
"nphug (o)"_fix_nphug.html,
|
|
"nph/asphere (o)"_fix_nph_asphere.html,
|
|
"nph/sphere (o)"_fix_nph_sphere.html,
|
|
"npt (cko)"_fix_nh.html,
|
|
"npt/asphere (o)"_fix_npt_asphere.html,
|
|
"npt/sphere (o)"_fix_npt_sphere.html,
|
|
"nve (cko)"_fix_nve.html,
|
|
"nve/asphere"_fix_nve_asphere.html,
|
|
"nve/asphere/noforce"_fix_nve_asphere_noforce.html,
|
|
"nve/body"_fix_nve_body.html,
|
|
"nve/limit"_fix_nve_limit.html,
|
|
"nve/line"_fix_nve_line.html,
|
|
"nve/noforce"_fix_nve_noforce.html,
|
|
"nve/sphere (o)"_fix_nve_sphere.html,
|
|
"nve/tri"_fix_nve_tri.html,
|
|
"nvt (cko)"_fix_nh.html,
|
|
"nvt/asphere (o)"_fix_nvt_asphere.html,
|
|
"nvt/sllod (o)"_fix_nvt_sllod.html,
|
|
"nvt/sphere (o)"_fix_nvt_sphere.html,
|
|
"oneway"_fix_oneway.html,
|
|
"orient/fcc"_fix_orient_fcc.html,
|
|
"planeforce"_fix_planeforce.html,
|
|
"poems"_fix_poems.html,
|
|
"pour"_fix_pour.html,
|
|
"press/berendsen"_fix_press_berendsen.html,
|
|
"print"_fix_print.html,
|
|
"property/atom"_fix_property_atom.html,
|
|
"qeq/comb (o)"_fix_qeq_comb.html,
|
|
"qeq/dynamic"_fix_qeq.html,
|
|
"qeq/point"_fix_qeq.html,
|
|
"qeq/shielded"_fix_qeq.html,
|
|
"qeq/slater"_fix_qeq.html,
|
|
"reax/bonds"_fix_reax_bonds.html,
|
|
"recenter"_fix_recenter.html,
|
|
"restrain"_fix_restrain.html,
|
|
"rigid (o)"_fix_rigid.html,
|
|
"rigid/nph (o)"_fix_rigid.html,
|
|
"rigid/npt (o)"_fix_rigid.html,
|
|
"rigid/nve (o)"_fix_rigid.html,
|
|
"rigid/nvt (o)"_fix_rigid.html,
|
|
"rigid/small (o)"_fix_rigid.html,
|
|
"rigid/small/nph"_fix_rigid.html,
|
|
"rigid/small/npt"_fix_rigid.html,
|
|
"rigid/small/nve"_fix_rigid.html,
|
|
"rigid/small/nvt"_fix_rigid.html,
|
|
"setforce (c)"_fix_setforce.html,
|
|
"shake (c)"_fix_shake.html,
|
|
"spring"_fix_spring.html,
|
|
"spring/rg"_fix_spring_rg.html,
|
|
"spring/self"_fix_spring_self.html,
|
|
"srd"_fix_srd.html,
|
|
"store/force"_fix_store_force.html,
|
|
"store/state"_fix_store_state.html,
|
|
"temp/berendsen (c)"_fix_temp_berendsen.html,
|
|
"temp/csld"_fix_temp_csvr.html,
|
|
"temp/csvr"_fix_temp_csvr.html,
|
|
"temp/rescale (c)"_fix_temp_rescale.html,
|
|
"tfmc"_fix_tfmc.html,
|
|
"thermal/conductivity"_fix_thermal_conductivity.html,
|
|
"tmd"_fix_tmd.html,
|
|
"ttm"_fix_ttm.html,
|
|
"tune/kspace"_fix_tune_kspace.html,
|
|
"vector"_fix_vector.html,
|
|
"viscosity"_fix_viscosity.html,
|
|
"viscous (c)"_fix_viscous.html,
|
|
"wall/colloid"_fix_wall.html,
|
|
"wall/gran"_fix_wall_gran.html,
|
|
"wall/harmonic"_fix_wall.html,
|
|
"wall/lj1043"_fix_wall.html,
|
|
"wall/lj126"_fix_wall.html,
|
|
"wall/lj93"_fix_wall.html,
|
|
"wall/piston"_fix_wall_piston.html,
|
|
"wall/reflect (k)"_fix_wall_reflect.html,
|
|
"wall/region"_fix_wall_region.html,
|
|
"wall/srd"_fix_wall_srd.html :tb(c=8,ea=c)
|
|
|
|
These are additional fix styles in USER packages, which can be used if
|
|
"LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"adapt/fep"_fix_adapt_fep.html,
|
|
"addtorque"_fix_addtorque.html,
|
|
"atc"_fix_atc.html,
|
|
"ave/correlate/long"_fix_ave_correlate_long.html,
|
|
"ave/spatial/sphere"_fix_ave_spatial_sphere.html,
|
|
"drude"_fix_drude.html,
|
|
"drude/transform/direct"_fix_drude_transform.html,
|
|
"drude/transform/reverse"_fix_drude_transform.html,
|
|
"colvars"_fix_colvars.html,
|
|
"gle"_fix_gle.html,
|
|
"imd"_fix_imd.html,
|
|
"ipi"_fix_ipi.html,
|
|
"langevin/drude"_fix_langevin_drude.html,
|
|
"langevin/eff"_fix_langevin_eff.html,
|
|
"lb/fluid"_fix_lb_fluid.html,
|
|
"lb/momentum"_fix_lb_momentum.html,
|
|
"lb/pc"_fix_lb_pc.html,
|
|
"lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html,
|
|
"lb/viscous"_fix_lb_viscous.html,
|
|
"meso"_fix_meso.html,
|
|
"meso/stationary"_fix_meso_stationary.html,
|
|
"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,
|
|
"phonon"_fix_phonon.html,
|
|
"pimd"_fix_pimd.html,
|
|
"qbmsst"_fix_qbmsst.html,
|
|
"qeq/reax"_fix_qeq_reax.html,
|
|
"qmmm"_fix_qmmm.html,
|
|
"qtb"_fix_qtb.html,
|
|
"reax/c/bonds"_fix_reax_bonds.html,
|
|
"reax/c/species"_fix_reaxc_species.html,
|
|
"saed/vtk"_fix_saed_vtk.html,
|
|
"smd"_fix_smd.html,
|
|
"smd/adjust/dt"_fix_smd_adjust_dt.html,
|
|
"smd/integrate/tlsph"_fix_smd_integrate_tlsph.html,
|
|
"smd/integrate/ulsph"_fix_smd_integrate_ulsph.html,
|
|
"smd/move/triangulated/surface"_fix_smd_move_triangulated_surface.html,
|
|
"smd/setvel"_fix_smd_setvel.html,
|
|
"smd/tlsph/reference/configuration"_fix_smd_tlsph_reference_configuration.html,
|
|
"smd/wall/surface"_fix_smd_wall_surface.html,
|
|
"temp/rescale/eff"_fix_temp_rescale_eff.html,
|
|
"ti/rs"_fix_ti_rs.html,
|
|
"ti/spring"_fix_ti_spring.html,
|
|
"ttm/mod"_fix_ttm.html :tb(c=6,ea=c)
|
|
|
|
:line
|
|
|
|
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. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"angle/local"_compute_angle_local.html,
|
|
"angmom/chunk"_compute_angmom_chunk.html,
|
|
"body/local"_compute_body_local.html,
|
|
"bond/local"_compute_bond_local.html,
|
|
"centro/atom"_compute_centro_atom.html,
|
|
"chunk/atom"_compute_chunk_atom.html,
|
|
"cluster/atom"_compute_cluster_atom.html,
|
|
"cna/atom"_compute_cna_atom.html,
|
|
"com"_compute_com.html,
|
|
"com/chunk"_compute_com_chunk.html,
|
|
"contact/atom"_compute_contact_atom.html,
|
|
"coord/atom"_compute_coord_atom.html,
|
|
"damage/atom"_compute_damage_atom.html,
|
|
"dihedral/local"_compute_dihedral_local.html,
|
|
"dilatation/atom"_compute_dilatation_atom.html,
|
|
"displace/atom"_compute_displace_atom.html,
|
|
"erotate/asphere"_compute_erotate_asphere.html,
|
|
"erotate/rigid"_compute_erotate_rigid.html,
|
|
"erotate/sphere"_compute_erotate_sphere.html,
|
|
"erotate/sphere/atom"_compute_erotate_sphere_atom.html,
|
|
"event/displace"_compute_event_displace.html,
|
|
"group/group"_compute_group_group.html,
|
|
"gyration"_compute_gyration.html,
|
|
"gyration/chunk"_compute_gyration_chunk.html,
|
|
"heat/flux"_compute_heat_flux.html,
|
|
"improper/local"_compute_improper_local.html,
|
|
"inertia/chunk"_compute_inertia_chunk.html,
|
|
"ke"_compute_ke.html,
|
|
"ke/atom"_compute_ke_atom.html,
|
|
"ke/rigid"_compute_ke_rigid.html,
|
|
"msd"_compute_msd.html,
|
|
"msd/chunk"_compute_msd_chunk.html,
|
|
"msd/nongauss"_compute_msd_nongauss.html,
|
|
"omega/chunk"_compute_omega_chunk.html,
|
|
"pair"_compute_pair.html,
|
|
"pair/local"_compute_pair_local.html,
|
|
"pe (c)"_compute_pe.html,
|
|
"pe/atom"_compute_pe_atom.html,
|
|
"plasticity/atom"_compute_plasticity_atom.html,
|
|
"pressure (c)"_compute_pressure.html,
|
|
"property/atom"_compute_property_atom.html,
|
|
"property/local"_compute_property_local.html,
|
|
"property/chunk"_compute_property_chunk.html,
|
|
"rdf"_compute_rdf.html,
|
|
"reduce"_compute_reduce.html,
|
|
"reduce/region"_compute_reduce.html,
|
|
"slice"_compute_slice.html,
|
|
"sna/atom"_compute_sna_atom.html,
|
|
"snad/atom"_compute_sna_atom.html,
|
|
"snav/atom"_compute_sna_atom.html,
|
|
"stress/atom"_compute_stress_atom.html,
|
|
"temp (ck)"_compute_temp.html,
|
|
"temp/asphere"_compute_temp_asphere.html,
|
|
"temp/com"_compute_temp_com.html,
|
|
"temp/chunk"_compute_temp_chunk.html,
|
|
"temp/deform"_compute_temp_deform.html,
|
|
"temp/partial (c)"_compute_temp_partial.html,
|
|
"temp/profile"_compute_temp_profile.html,
|
|
"temp/ramp"_compute_temp_ramp.html,
|
|
"temp/region"_compute_temp_region.html,
|
|
"temp/sphere"_compute_temp_sphere.html,
|
|
"ti"_compute_ti.html,
|
|
"torque/chunk"_compute_torque_chunk.html,
|
|
"vacf"_compute_vacf.html,
|
|
"vcm/chunk"_compute_vcm_chunk.html,
|
|
"voronoi/atom"_compute_voronoi_atom.html :tb(c=6,ea=c)
|
|
|
|
These are additional compute styles in USER packages, which can be
|
|
used if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"ackland/atom"_compute_ackland_atom.html,
|
|
"basal/atom"_compute_basal_atom.html,
|
|
"fep"_compute_fep.html,
|
|
"force/tally"_compute_tally.html,
|
|
"heat/flux/tally"_compute_tally.html,
|
|
"ke/eff"_compute_ke_eff.html,
|
|
"ke/atom/eff"_compute_ke_atom_eff.html,
|
|
"meso_e/atom"_compute_meso_e_atom.html,
|
|
"meso_rho/atom"_compute_meso_rho_atom.html,
|
|
"meso_t/atom"_compute_meso_t_atom.html,
|
|
"pe/tally"_compute_tally.html,
|
|
"saed"_compute_saed.html,
|
|
"smd/contact/radius"_compute_smd_contact_radius.html,
|
|
"smd/damage"_compute_smd_damage.html,
|
|
"smd/hourglass/error"_compute_smd_hourglass_error.html,
|
|
"smd/internal/energy"_compute_smd_internal_energy.html,
|
|
"smd/plastic/strain"_compute_smd_plastic_strain.html,
|
|
"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html,
|
|
"smd/rho"_compute_smd_rho.html,
|
|
"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html,
|
|
"smd/tlsph/dt"_compute_smd_tlsph_dt.html,
|
|
"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html,
|
|
"smd/tlsph/shape"_compute_smd_tlsph_shape.html,
|
|
"smd/tlsph/strain"_compute_smd_tlsph_strain.html,
|
|
"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html,
|
|
"smd/tlsph/stress"_compute_smd_tlsph_stress.html,
|
|
"smd/triangle/mesh/vertices"_compute_smd_triangle_mesh_vertices.html,
|
|
"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html,
|
|
"smd/ulsph/strain"_compute_smd_ulsph_strain.html,
|
|
"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html,
|
|
"smd/ulsph/stress"_compute_smd_ulsph_stress.html,
|
|
"smd/vol"_compute_smd_vol.html,
|
|
"stress/tally"_compute_tally.html,
|
|
"temp/drude"_compute_temp_drude.html,
|
|
"temp/eff"_compute_temp_eff.html,
|
|
"temp/deform/eff"_compute_temp_deform_eff.html,
|
|
"temp/region/eff"_compute_temp_region_eff.html,
|
|
"temp/rotate"_compute_temp_rotate.html,
|
|
"xrd"_compute_xrd.html :tb(c=6,ea=c)
|
|
|
|
:line
|
|
|
|
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. Many
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"none"_pair_none.html,
|
|
"hybrid"_pair_hybrid.html,
|
|
"hybrid/overlay"_pair_hybrid.html,
|
|
"adp (o)"_pair_adp.html,
|
|
"airebo (o)"_pair_airebo.html,
|
|
"beck (go)"_pair_beck.html,
|
|
"body"_pair_body.html,
|
|
"bop"_pair_bop.html,
|
|
"born (go)"_pair_born.html,
|
|
"born/coul/long (cgo)"_pair_born.html,
|
|
"born/coul/long/cs"_pair_born.html,
|
|
"born/coul/msm (o)"_pair_born.html,
|
|
"born/coul/wolf (go)"_pair_born.html,
|
|
"brownian (o)"_pair_brownian.html,
|
|
"brownian/poly (o)"_pair_brownian.html,
|
|
"buck (cgko)"_pair_buck.html,
|
|
"buck/coul/cut (cgko)"_pair_buck.html,
|
|
"buck/coul/long (cgko)"_pair_buck.html,
|
|
"buck/coul/long/cs"_pair_buck.html,
|
|
"buck/coul/msm (o)"_pair_buck.html,
|
|
"buck/long/coul/long (o)"_pair_buck_long.html,
|
|
"colloid (go)"_pair_colloid.html,
|
|
"comb (o)"_pair_comb.html,
|
|
"comb3"_pair_comb.html,
|
|
"coul/cut (gko)"_pair_coul.html,
|
|
"coul/debye (gko)"_pair_coul.html,
|
|
"coul/dsf (gko)"_pair_coul.html,
|
|
"coul/long (gko)"_pair_coul.html,
|
|
"coul/long/cs"_pair_coul.html,
|
|
"coul/msm"_pair_coul.html,
|
|
"coul/streitz"_pair_coul.html,
|
|
"coul/wolf (ko)"_pair_coul.html,
|
|
"dpd (o)"_pair_dpd.html,
|
|
"dpd/tstat (o)"_pair_dpd.html,
|
|
"dsmc"_pair_dsmc.html,
|
|
"eam (cgkot)"_pair_eam.html,
|
|
"eam/alloy (cgkot)"_pair_eam.html,
|
|
"eam/fs (cgkot)"_pair_eam.html,
|
|
"eim (o)"_pair_eim.html,
|
|
"gauss (go)"_pair_gauss.html,
|
|
"gayberne (gio)"_pair_gayberne.html,
|
|
"gran/hertz/history (o)"_pair_gran.html,
|
|
"gran/hooke (co)"_pair_gran.html,
|
|
"gran/hooke/history (o)"_pair_gran.html,
|
|
"hbond/dreiding/lj (o)"_pair_hbond_dreiding.html,
|
|
"hbond/dreiding/morse (o)"_pair_hbond_dreiding.html,
|
|
"kim"_pair_kim.html,
|
|
"lcbop"_pair_lcbop.html,
|
|
"line/lj (o)"_pair_line_lj.html,
|
|
"lj/charmm/coul/charmm (cko)"_pair_charmm.html,
|
|
"lj/charmm/coul/charmm/implicit (cko)"_pair_charmm.html,
|
|
"lj/charmm/coul/long (cgiko)"_pair_charmm.html,
|
|
"lj/charmm/coul/msm"_pair_charmm.html,
|
|
"lj/class2 (cgko)"_pair_class2.html,
|
|
"lj/class2/coul/cut (cko)"_pair_class2.html,
|
|
"lj/class2/coul/long (cgko)"_pair_class2.html,
|
|
"lj/cubic (go)"_pair_lj_cubic.html,
|
|
"lj/cut (cgikot)"_pair_lj.html,
|
|
"lj/cut/coul/cut (cgko)"_pair_lj.html,
|
|
"lj/cut/coul/debye (cgko)"_pair_lj.html,
|
|
"lj/cut/coul/dsf (gko)"_pair_lj.html,
|
|
"lj/cut/coul/long (cgikot)"_pair_lj.html,
|
|
"lj/cut/coul/long/cs"_pair_lj.html,
|
|
"lj/cut/coul/msm (go)"_pair_lj.html,
|
|
"lj/cut/dipole/cut (go)"_pair_dipole.html,
|
|
"lj/cut/dipole/long"_pair_dipole.html,
|
|
"lj/cut/tip4p/cut (o)"_pair_lj.html,
|
|
"lj/cut/tip4p/long (ot)"_pair_lj.html,
|
|
"lj/expand (cgko)"_pair_lj_expand.html,
|
|
"lj/gromacs (cgko)"_pair_gromacs.html,
|
|
"lj/gromacs/coul/gromacs (cko)"_pair_gromacs.html,
|
|
"lj/long/coul/long (o)"_pair_lj_long.html,
|
|
"lj/long/dipole/long"_pair_dipole.html,
|
|
"lj/long/tip4p/long"_pair_lj_long.html,
|
|
"lj/smooth (co)"_pair_lj_smooth.html,
|
|
"lj/smooth/linear (o)"_pair_lj_smooth_linear.html,
|
|
"lj96/cut (cgo)"_pair_lj96.html,
|
|
"lubricate (o)"_pair_lubricate.html,
|
|
"lubricate/poly (o)"_pair_lubricate.html,
|
|
"lubricateU"_pair_lubricateU.html,
|
|
"lubricateU/poly"_pair_lubricateU.html,
|
|
"meam (o)"_pair_meam.html,
|
|
"mie/cut (o)"_pair_mie.html,
|
|
"morse (cgot)"_pair_morse.html,
|
|
"nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
|
|
"nm/cut (o)"_pair_nm.html,
|
|
"nm/cut/coul/cut (o)"_pair_nm.html,
|
|
"nm/cut/coul/long (o)"_pair_nm.html,
|
|
"peri/eps"_pair_peri.html,
|
|
"peri/lps (o)"_pair_peri.html,
|
|
"peri/pmb (o)"_pair_peri.html,
|
|
"peri/ves"_pair_peri.html,
|
|
"polymorphic"_pair_polymorphic.html,
|
|
"reax"_pair_reax.html,
|
|
"rebo (o)"_pair_airebo.html,
|
|
"resquared (go)"_pair_resquared.html,
|
|
"snap"_pair_snap.html,
|
|
"soft (go)"_pair_soft.html,
|
|
"sw (cgkio)"_pair_sw.html,
|
|
"table (gko)"_pair_table.html,
|
|
"tersoff (cgko)"_pair_tersoff.html,
|
|
"tersoff/mod (ko)"_pair_tersoff_mod.html,
|
|
"tersoff/zbl (ko)"_pair_tersoff_zbl.html,
|
|
"tip4p/cut (o)"_pair_coul.html,
|
|
"tip4p/long (o)"_pair_coul.html,
|
|
"tri/lj (o)"_pair_tri_lj.html,
|
|
"vashishta (o)"_pair_vashishta.html,
|
|
"yukawa (go)"_pair_yukawa.html,
|
|
"yukawa/colloid (go)"_pair_yukawa_colloid.html,
|
|
"zbl (go)"_pair_zbl.html :tb(c=4,ea=c)
|
|
|
|
These are additional pair styles in USER packages, which can be used
|
|
if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"awpmd/cut"_pair_awpmd.html,
|
|
"coul/cut/soft (o)"_pair_lj_soft.html,
|
|
"coul/diel (o)"_pair_coul_diel.html,
|
|
"coul/long/soft (o)"_pair_lj_soft.html,
|
|
"eam/cd (o)"_pair_eam.html,
|
|
"edip (o)"_pair_edip.html,
|
|
"eff/cut"_pair_eff.html,
|
|
"gauss/cut"_pair_gauss.html,
|
|
"list"_pair_list.html,
|
|
"lj/charmm/coul/long/soft (o)"_pair_charmm.html,
|
|
"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html,
|
|
"lj/cut/coul/long/soft (o)"_pair_lj_soft.html,
|
|
"lj/cut/dipole/sf (go)"_pair_dipole.html,
|
|
"lj/cut/soft (o)"_pair_lj_soft.html,
|
|
"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html,
|
|
"lj/sdk (gko)"_pair_sdk.html,
|
|
"lj/sdk/coul/long (go)"_pair_sdk.html,
|
|
"lj/sdk/coul/msm (o)"_pair_sdk.html,
|
|
"lj/sf (o)"_pair_lj_sf.html,
|
|
"meam/spline"_pair_meam_spline.html,
|
|
"meam/sw/spline"_pair_meam_sw_spline.html,
|
|
"mgpt"_pair_mgpt.html,
|
|
"quip"_pair_quip.html,
|
|
"reax/c"_pair_reax_c.html,
|
|
"smd/hertz"_pair_smd_hertz.html,
|
|
"smd/tlsph"_pair_smd_tlsph.html,
|
|
"smd/triangulated/surface"_pair_smd_triangulated_surface.html,
|
|
"smd/ulsph"_pair_smd_ulsph.html,
|
|
"smtbq"_pair_smtbq.html,
|
|
"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,
|
|
"srp"_pair_srp.html,
|
|
"tersoff/table (o)"_pair_tersoff.html,
|
|
"thole"_pair_thole.html,
|
|
"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
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. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"none"_bond_none.html,
|
|
"hybrid"_bond_hybrid.html,
|
|
"class2 (o)"_bond_class2.html,
|
|
"fene (ko)"_bond_fene.html,
|
|
"fene/expand (o)"_bond_fene_expand.html,
|
|
"harmonic (ko)"_bond_harmonic.html,
|
|
"morse (o)"_bond_morse.html,
|
|
"nonlinear (o)"_bond_nonlinear.html,
|
|
"quartic (o)"_bond_quartic.html,
|
|
"table (o)"_bond_table.html :tb(c=4,ea=c)
|
|
|
|
These are additional bond styles in USER packages, which can be used
|
|
if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"harmonic/shift (o)"_bond_harmonic_shift.html,
|
|
"harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
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.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"none"_angle_none.html,
|
|
"hybrid"_angle_hybrid.html,
|
|
"charmm (ko)"_angle_charmm.html,
|
|
"class2 (o)"_angle_class2.html,
|
|
"cosine (o)"_angle_cosine.html,
|
|
"cosine/delta (o)"_angle_cosine_delta.html,
|
|
"cosine/periodic (o)"_angle_cosine_periodic.html,
|
|
"cosine/squared (o)"_angle_cosine_squared.html,
|
|
"harmonic (ko)"_angle_harmonic.html,
|
|
"table (o)"_angle_table.html :tb(c=4,ea=c)
|
|
|
|
These are additional angle styles in USER packages, which can be used
|
|
if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"cosine/shift (o)"_angle_cosine_shift.html,
|
|
"cosine/shift/exp (o)"_angle_cosine_shift_exp.html,
|
|
"dipole (o)"_angle_dipole.html,
|
|
"fourier (o)"_angle_fourier.html,
|
|
"fourier/simple (o)"_angle_fourier_simple.html,
|
|
"quartic (o)"_angle_quartic.html,
|
|
"sdk"_angle_sdk.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
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
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"none"_dihedral_none.html,
|
|
"hybrid"_dihedral_hybrid.html,
|
|
"charmm (ko)"_dihedral_charmm.html,
|
|
"class2 (o)"_dihedral_class2.html,
|
|
"harmonic (o)"_dihedral_harmonic.html,
|
|
"helix (o)"_dihedral_helix.html,
|
|
"multi/harmonic (o)"_dihedral_multi_harmonic.html,
|
|
"opls (ko)"_dihedral_opls.html :tb(c=4,ea=c)
|
|
|
|
These are additional dihedral styles in USER packages, which can be
|
|
used if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html,
|
|
"fourier (o)"_dihedral_fourier.html,
|
|
"nharmonic (o)"_dihedral_nharmonic.html,
|
|
"quadratic (o)"_dihedral_quadratic.html,
|
|
"table (o)"_dihedral_table.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
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
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"none"_improper_none.html,
|
|
"hybrid"_improper_hybrid.html,
|
|
"class2 (o)"_improper_class2.html,
|
|
"cvff (o)"_improper_cvff.html,
|
|
"harmonic (ko)"_improper_harmonic.html,
|
|
"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c)
|
|
|
|
These are additional improper styles in USER packages, which can be
|
|
used if "LAMMPS is built with the appropriate
|
|
package"_Section_start.html#start_3.
|
|
|
|
"cossq (o)"_improper_cossq.html,
|
|
"fourier (o)"_improper_fourier.html,
|
|
"ring (o)"_improper_ring.html :tb(c=4,ea=c)
|
|
|
|
:line
|
|
|
|
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.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the "appropriate accelerated
|
|
package"_Section_accelerate.html. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
"ewald (o)"_kspace_style.html,
|
|
"ewald/disp"_kspace_style.html,
|
|
"msm (o)"_kspace_style.html,
|
|
"msm/cg (o)"_kspace_style.html,
|
|
"pppm (cgo)"_kspace_style.html,
|
|
"pppm/cg (o)"_kspace_style.html,
|
|
"pppm/disp"_kspace_style.html,
|
|
"pppm/disp/tip4p"_kspace_style.html,
|
|
"pppm/tip4p (o)"_kspace_style.html :tb(c=4,ea=c)
|