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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
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< li class = "toctree-l1 current" > < a class = "current reference internal" href = "" > 3. Commands< / a > < ul >
< li class = "toctree-l2" > < a class = "reference internal" href = "#lammps-input-script" > 3.1. LAMMPS input script< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#parsing-rules" > 3.2. Parsing rules< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#input-script-structure" > 3.3. Input script structure< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#commands-listed-by-category" > 3.4. Commands listed by category< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#individual-commands" > 3.5. Individual commands< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#fix-styles" > 3.6. Fix styles< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#compute-styles" > 3.7. Compute styles< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#pair-style-potentials" > 3.8. Pair_style potentials< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#bond-style-potentials" > 3.9. Bond_style potentials< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#angle-style-potentials" > 3.10. Angle_style potentials< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#dihedral-style-potentials" > 3.11. Dihedral_style potentials< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "#improper-style-potentials" > 3.12. Improper_style potentials< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
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< h1 > 3. Commands< a class = "headerlink" href = "#commands" title = "Permalink to this headline" > ¶< / a > < / h1 >
< p > This section describes how a LAMMPS input script is formatted and the
input script commands used to define a LAMMPS simulation.< / p >
< div class = "line-block" >
< div class = "line" > 3.1 < a class = "reference internal" href = "#cmd-1" > < span > LAMMPS input script< / span > < / a > < / div >
< div class = "line" > 3.2 < a class = "reference internal" href = "#cmd-2" > < span > Parsing rules< / span > < / a > < / div >
< div class = "line" > 3.3 < a class = "reference internal" href = "#cmd-3" > < span > Input script structure< / span > < / a > < / div >
< div class = "line" > 3.4 < a class = "reference internal" href = "#cmd-4" > < span > Commands listed by category< / span > < / a > < / div >
< div class = "line" > 3.5 < a class = "reference internal" href = "#cmd-5" > < span > Commands listed alphabetically< / span > < / a > < / div >
< div class = "line" > < br / > < / div >
< / div >
< div class = "section" id = "lammps-input-script" >
< span id = "cmd-1" > < / span > < h2 > 3.1. LAMMPS input script< a class = "headerlink" href = "#lammps-input-script" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > 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
command causes LAMMPS to take some action. It may set an internal
variable, read in a file, or run a simulation. Most commands have
default settings, which means you only need to use the command if you
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wish to change the default.< / p >
< p > In many cases, the ordering of commands in an input script is not
important. However the following rules apply:< / p >
< p > (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
one line at a time and each command takes effect when it is read.
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Thus this sequence of commands:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > timestep 0.5
run 100
run 100
< / pre > < / div >
< / div >
< p > does something different than this sequence:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > run 100
timestep 0.5
run 100
< / pre > < / div >
< / div >
< p > 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
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.< / p >
< p > (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
have been defined and a group command is used to define which atoms
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belong to the group.< / p >
< p > (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
is to have the desired effect. For example, the
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< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > 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 < a class = "reference internal" href = "processors.html" > < em > processors< / em > < / a > and
< a class = "reference internal" href = "boundary.html" > < em > boundary< / em > < / a > commands need to be used before read_data to
tell LAMMPS how to map processors to the simulation box.< / p >
< p > Many input script errors are detected by LAMMPS and an ERROR or
WARNING message is printed. < a class = "reference internal" href = "Section_errors.html" > < em > This section< / em > < / a > 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.< / p >
< hr class = "docutils" / >
< / div >
< div class = "section" id = "parsing-rules" >
< span id = "cmd-2" > < / span > < h2 > 3.2. Parsing rules< a class = "headerlink" href = "#parsing-rules" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > 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
are specified command arguments. Upper case letters may be used in
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file names or user-chosen ID strings.< / p >
< p > Here is how each line in the input script is parsed by LAMMPS:< / p >
< p > (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
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.< / p >
< p > (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.< / p >
< p > (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).< / p >
< p > 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 $,
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
“ x” .< / p >
< p > How the variable is converted to a text string depends on what style
of variable it is; see the < a class = "reference external" href = "variable" > variable< / a > 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
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.< / p >
< p > As a special case, if the $ is followed by parenthesis, then the text
inside the parenthesis is treated as an “ immediate” variable and
evaluated as an < a class = "reference internal" href = "variable.html" > < em > equal-style variable< / em > < / a > . 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:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > 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 > < / div >
< / div >
< p > can be replaced by< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE
< / pre > < / div >
< / div >
< p > so that you do not have to define (or discard) a temporary variable X.< / p >
< p > 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:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > variable a equal 2
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variable b2 equal 4
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print " B2 = ${b$a}"
< / pre > < / div >
< / div >
< p > 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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< a class = "reference internal" href = "variable.html" > < em > equal-style variable< / em > < / a > .< / p >
< p > See the < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a > 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.< / p >
< p > (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.< / p >
< p > (5) The first word is the command name. All successive words in the
line are arguments.< / p >
< p > (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
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
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
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
needed. For example:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > print " Volume = $v"
print ' Volume = $v'
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if " ${steps} > 1000" then quit
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variable a string " red green blue &
purple orange cyan"
print " " "
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System volume = $v
System temperature = $t
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" " "
< / pre > < / div >
< / div >
< p > In each case, the single, double, or triple quotes are removed when
the single argument they enclose is stored internally.< / p >
< p > See the < a class = "reference internal" href = "dump_modify.html" > < em > dump modify format< / em > < / a > , < a class = "reference internal" href = "print.html" > < em > print< / em > < / a > ,
< a class = "reference internal" href = "if.html" > < em > if< / em > < / a > , and < a class = "reference internal" href = "python.html" > < em > python< / em > < / a > commands for examples.< / p >
< p > A “ #” or “ $” character that is between quotes will not be treated as a
comment indicator in (2) or substituted for as a variable in (3).< / p >
< div class = "admonition warning" >
< p class = "first admonition-title" > Warning< / p >
< p class = "last" > If the argument is itself a command that requires a
quoted argument (e.g. using a < a class = "reference internal" href = "print.html" > < em > print< / em > < / a > command as part of an
< a class = "reference internal" href = "if.html" > < em > if< / em > < / a > or < a class = "reference internal" href = "run.html" > < em > run every< / em > < / a > 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.< / p >
< / div >
< hr class = "docutils" / >
< / div >
< div class = "section" id = "input-script-structure" >
< span id = "cmd-3" > < / span > < h2 > 3.3. Input script structure< a class = "headerlink" href = "#input-script-structure" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This section describes the structure of a typical LAMMPS input script.
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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< a class = "reference internal" href = "Section_example.html" > < em > Section_example< / em > < / a > , and animated on the < a class = "reference external" href = "http://lammps.sandia.gov" > LAMMPS WWW Site< / a > .< / p >
< p > A LAMMPS input script typically has 4 parts:< / p >
< ol class = "arabic simple" >
< li > Initialization< / li >
< li > Atom definition< / li >
< li > Settings< / li >
< li > Run a simulation< / li >
< / ol >
< p > 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
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.< / p >
< ol class = "arabic simple" >
< li > Initialization< / li >
< / ol >
< p > Set parameters that need to be defined before atoms are created or
read-in from a file.< / p >
< p > The relevant commands are < a class = "reference internal" href = "units.html" > < em > units< / em > < / a > ,
< a class = "reference internal" href = "dimension.html" > < em > dimension< / em > < / a > , < a class = "reference internal" href = "newton.html" > < em > newton< / em > < / a > ,
< a class = "reference internal" href = "processors.html" > < em > processors< / em > < / a > , < a class = "reference internal" href = "boundary.html" > < em > boundary< / em > < / a > ,
< a class = "reference internal" href = "atom_style.html" > < em > atom_style< / em > < / a > , < a class = "reference internal" href = "atom_modify.html" > < em > atom_modify< / em > < / a > .< / p >
< p > 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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< a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > , < a class = "reference internal" href = "bond_style.html" > < em > bond_style< / em > < / a > ,
< a class = "reference internal" href = "angle_style.html" > < em > angle_style< / em > < / a > , < a class = "reference internal" href = "dihedral_style.html" > < em > dihedral_style< / em > < / a > ,
< a class = "reference internal" href = "improper_style.html" > < em > improper_style< / em > < / a > .< / p >
< ol class = "arabic simple" start = "2" >
< li > Atom definition< / li >
< / ol >
< p > There are 3 ways to define atoms in LAMMPS. Read them in from a data
or restart file via the < a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > or
< a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > 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: < a class = "reference internal" href = "lattice.html" > < em > lattice< / em > < / a > ,
< a class = "reference internal" href = "region.html" > < em > region< / em > < / a > , < a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > ,
< a class = "reference internal" href = "create_atoms.html" > < em > create_atoms< / em > < / a > . The entire set of atoms can be
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duplicated to make a larger simulation using the
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< a class = "reference internal" href = "replicate.html" > < em > replicate< / em > < / a > command.< / p >
< ol class = "arabic simple" start = "3" >
< li > Settings< / li >
< / ol >
< p > 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.< / p >
< p > Force field coefficients are set by these commands (they can also be
set in the read-in files): < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > ,
< a class = "reference internal" href = "bond_coeff.html" > < em > bond_coeff< / em > < / a > , < a class = "reference internal" href = "angle_coeff.html" > < em > angle_coeff< / em > < / a > ,
< a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > ,
< a class = "reference internal" href = "improper_coeff.html" > < em > improper_coeff< / em > < / a > ,
< a class = "reference internal" href = "kspace_style.html" > < em > kspace_style< / em > < / a > , < a class = "reference internal" href = "dielectric.html" > < em > dielectric< / em > < / a > ,
< a class = "reference internal" href = "special_bonds.html" > < em > special_bonds< / em > < / a > .< / p >
< p > Various simulation parameters are set by these commands:
< a class = "reference internal" href = "neighbor.html" > < em > neighbor< / em > < / a > , < a class = "reference internal" href = "neigh_modify.html" > < em > neigh_modify< / em > < / a > ,
< a class = "reference internal" href = "group.html" > < em > group< / em > < / a > , < a class = "reference internal" href = "timestep.html" > < em > timestep< / em > < / a > ,
< a class = "reference internal" href = "reset_timestep.html" > < em > reset_timestep< / em > < / a > , < a class = "reference internal" href = "run_style.html" > < em > run_style< / em > < / a > ,
< a class = "reference internal" href = "min_style.html" > < em > min_style< / em > < / a > , < a class = "reference internal" href = "min_modify.html" > < em > min_modify< / em > < / a > .< / p >
< p > Fixes impose a variety of boundary conditions, time integration, and
diagnostic options. The < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > command comes in many flavors.< / p >
< p > Various computations can be specified for execution during a
simulation using the < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / a > ,
< a class = "reference internal" href = "compute_modify.html" > < em > compute_modify< / em > < / a > , and < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a >
commands.< / p >
< p > Output options are set by the < a class = "reference internal" href = "thermo.html" > < em > thermo< / em > < / a > , < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > ,
and < a class = "reference internal" href = "restart.html" > < em > restart< / em > < / a > commands.< / p >
< ol class = "arabic simple" start = "4" >
< li > Run a simulation< / li >
< / ol >
< p > A molecular dynamics simulation is run using the < a class = "reference internal" href = "run.html" > < em > run< / em > < / a >
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command. Energy minimization (molecular statics) is performed using
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the < a class = "reference internal" href = "minimize.html" > < em > minimize< / em > < / a > command. A parallel tempering
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(replica-exchange) simulation can be run using the
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< a class = "reference internal" href = "temper.html" > < em > temper< / em > < / a > command.< / p >
< hr class = "docutils" / >
< / div >
< div class = "section" id = "commands-listed-by-category" >
< span id = "cmd-4" > < / span > < h2 > 3.4. Commands listed by category< a class = "headerlink" href = "#commands-listed-by-category" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This section lists all LAMMPS commands, grouped by category. The
< a class = "reference internal" href = "#cmd-5" > < span > next section< / span > < / a > 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
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
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in the command’ s documentation.< / p >
< p > Initialization:< / p >
< p > < a class = "reference internal" href = "atom_modify.html" > < em > atom_modify< / em > < / a > , < a class = "reference internal" href = "atom_style.html" > < em > atom_style< / em > < / a > ,
< a class = "reference internal" href = "boundary.html" > < em > boundary< / em > < / a > , < a class = "reference internal" href = "dimension.html" > < em > dimension< / em > < / a > ,
< a class = "reference internal" href = "newton.html" > < em > newton< / em > < / a > , < a class = "reference internal" href = "processors.html" > < em > processors< / em > < / a > , < a class = "reference internal" href = "units.html" > < em > units< / em > < / a > < / p >
< p > Atom definition:< / p >
< p > < a class = "reference internal" href = "create_atoms.html" > < em > create_atoms< / em > < / a > , < a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > ,
< a class = "reference internal" href = "lattice.html" > < em > lattice< / em > < / a > , < a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > ,
< a class = "reference internal" href = "read_dump.html" > < em > read_dump< / em > < / a > , < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > ,
< a class = "reference internal" href = "region.html" > < em > region< / em > < / a > , < a class = "reference internal" href = "replicate.html" > < em > replicate< / em > < / a > < / p >
< p > Force fields:< / p >
< p > < a class = "reference internal" href = "angle_coeff.html" > < em > angle_coeff< / em > < / a > , < a class = "reference internal" href = "angle_style.html" > < em > angle_style< / em > < / a > ,
< a class = "reference internal" href = "bond_coeff.html" > < em > bond_coeff< / em > < / a > , < a class = "reference internal" href = "bond_style.html" > < em > bond_style< / em > < / a > ,
< a class = "reference internal" href = "dielectric.html" > < em > dielectric< / em > < / a > , < a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > ,
< a class = "reference internal" href = "dihedral_style.html" > < em > dihedral_style< / em > < / a > ,
< a class = "reference internal" href = "improper_coeff.html" > < em > improper_coeff< / em > < / a > ,
< a class = "reference internal" href = "improper_style.html" > < em > improper_style< / em > < / a > ,
< a class = "reference internal" href = "kspace_modify.html" > < em > kspace_modify< / em > < / a > , < a class = "reference internal" href = "kspace_style.html" > < em > kspace_style< / em > < / a > ,
< a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > , < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > ,
< a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > , < a class = "reference internal" href = "pair_write.html" > < em > pair_write< / em > < / a > ,
< a class = "reference internal" href = "special_bonds.html" > < em > special_bonds< / em > < / a > < / p >
< p > Settings:< / p >
< p > < a class = "reference internal" href = "comm_style.html" > < em > comm_style< / em > < / a > , < a class = "reference internal" href = "group.html" > < em > group< / em > < / a > , < a class = "reference internal" href = "mass.html" > < em > mass< / em > < / a > ,
< a class = "reference internal" href = "min_modify.html" > < em > min_modify< / em > < / a > , < a class = "reference internal" href = "min_style.html" > < em > min_style< / em > < / a > ,
< a class = "reference internal" href = "neigh_modify.html" > < em > neigh_modify< / em > < / a > , < a class = "reference internal" href = "neighbor.html" > < em > neighbor< / em > < / a > ,
< a class = "reference internal" href = "reset_timestep.html" > < em > reset_timestep< / em > < / a > , < a class = "reference internal" href = "run_style.html" > < em > run_style< / em > < / a > ,
< a class = "reference internal" href = "set.html" > < em > set< / em > < / a > , < a class = "reference internal" href = "timestep.html" > < em > timestep< / em > < / a > , < a class = "reference internal" href = "velocity.html" > < em > velocity< / em > < / a > < / p >
< p > Fixes:< / p >
< p > < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > , < a class = "reference internal" href = "fix_modify.html" > < em > fix_modify< / em > < / a > , < a class = "reference internal" href = "unfix.html" > < em > unfix< / em > < / a > < / p >
< p > Computes:< / p >
< p > < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / a > , < a class = "reference internal" href = "compute_modify.html" > < em > compute_modify< / em > < / a > ,
< a class = "reference internal" href = "uncompute.html" > < em > uncompute< / em > < / a > < / p >
< p > Output:< / p >
< p > < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > , < a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > ,
< a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > , < a class = "reference internal" href = "dump_image.html" > < em > dump movie< / em > < / a > ,
< a class = "reference internal" href = "restart.html" > < em > restart< / em > < / a > , < a class = "reference internal" href = "thermo.html" > < em > thermo< / em > < / a > ,
< a class = "reference internal" href = "thermo_modify.html" > < em > thermo_modify< / em > < / a > , < a class = "reference internal" href = "thermo_style.html" > < em > thermo_style< / em > < / a > ,
< a class = "reference internal" href = "undump.html" > < em > undump< / em > < / a > , < a class = "reference internal" href = "write_data.html" > < em > write_data< / em > < / a > ,
< a class = "reference internal" href = "write_dump.html" > < em > write_dump< / em > < / a > , < a class = "reference internal" href = "write_restart.html" > < em > write_restart< / em > < / a > < / p >
< p > Actions:< / p >
< p > < a class = "reference internal" href = "delete_atoms.html" > < em > delete_atoms< / em > < / a > , < a class = "reference internal" href = "delete_bonds.html" > < em > delete_bonds< / em > < / a > ,
< a class = "reference internal" href = "displace_atoms.html" > < em > displace_atoms< / em > < / a > , < a class = "reference internal" href = "change_box.html" > < em > change_box< / em > < / a > ,
< a class = "reference internal" href = "minimize.html" > < em > minimize< / em > < / a > , < a class = "reference internal" href = "neb.html" > < em > neb< / em > < / a > < a class = "reference internal" href = "prd.html" > < em > prd< / em > < / a > ,
< a class = "reference internal" href = "rerun.html" > < em > rerun< / em > < / a > , < a class = "reference internal" href = "run.html" > < em > run< / em > < / a > , < a class = "reference internal" href = "temper.html" > < em > temper< / em > < / a > < / p >
< p > Miscellaneous:< / p >
< p > < a class = "reference internal" href = "clear.html" > < em > clear< / em > < / a > , < a class = "reference internal" href = "echo.html" > < em > echo< / em > < / a > , < a class = "reference internal" href = "if.html" > < em > if< / em > < / a > ,
< a class = "reference internal" href = "include.html" > < em > include< / em > < / a > , < a class = "reference internal" href = "jump.html" > < em > jump< / em > < / a > , < a class = "reference internal" href = "label.html" > < em > label< / em > < / a > ,
< a class = "reference internal" href = "log.html" > < em > log< / em > < / a > , < a class = "reference internal" href = "next.html" > < em > next< / em > < / a > , < a class = "reference internal" href = "print.html" > < em > print< / em > < / a > ,
< a class = "reference internal" href = "shell.html" > < em > shell< / em > < / a > , < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a > < / p >
< hr class = "docutils" / >
< / div >
< div class = "section" id = "individual-commands" >
< span id = "comm" > < / span > < span id = "cmd-5" > < / span > < h2 > 3.5. Individual commands< a class = "headerlink" href = "#individual-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This section lists all LAMMPS commands alphabetically, with a separate
listing below of styles within certain commands. The < a class = "reference internal" href = "#cmd-4" > < span > previous section< / span > < / a > 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
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
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in the command’ s documentation.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "17%" / >
< col width = "15%" / >
< col width = "17%" / >
< col width = "17%" / >
< col width = "17%" / >
< col width = "17%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "angle_coeff.html" > < em > angle_coeff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_style.html" > < em > angle_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "atom_modify.html" > < em > atom_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "atom_style.html" > < em > atom_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "balance.html" > < em > balance< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_coeff.html" > < em > bond_coeff< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "bond_style.html" > < em > bond_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "boundary.html" > < em > boundary< / em > < / a > < / td >
< td > < a class = "reference internal" href = "box.html" > < em > box< / em > < / a > < / td >
< td > < a class = "reference internal" href = "change_box.html" > < em > change_box< / em > < / a > < / td >
< td > < a class = "reference internal" href = "clear.html" > < em > clear< / em > < / a > < / td >
< td > < a class = "reference internal" href = "comm_modify.html" > < em > comm_modify< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "comm_style.html" > < em > comm_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_modify.html" > < em > compute_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "create_atoms.html" > < em > create_atoms< / em > < / a > < / td >
< td > < a class = "reference internal" href = "create_bonds.html" > < em > create_bonds< / em > < / a > < / td >
< td > < a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "delete_atoms.html" > < em > delete_atoms< / em > < / a > < / td >
< td > < a class = "reference internal" href = "delete_bonds.html" > < em > delete_bonds< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dielectric.html" > < em > dielectric< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_style.html" > < em > dihedral_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dimension.html" > < em > dimension< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "displace_atoms.html" > < em > displace_atoms< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dump.html" > < em > dump< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dump_image.html" > < em > dump image< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dump_modify.html" > < em > dump_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dump_image.html" > < em > dump movie< / em > < / a > < / td >
< td > < a class = "reference internal" href = "echo.html" > < em > echo< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_modify.html" > < em > fix_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "group.html" > < em > group< / em > < / a > < / td >
< td > < a class = "reference internal" href = "if.html" > < em > if< / em > < / a > < / td >
< td > < a class = "reference internal" href = "info.html" > < em > info< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_coeff.html" > < em > improper_coeff< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "improper_style.html" > < em > improper_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "include.html" > < em > include< / em > < / a > < / td >
< td > < a class = "reference internal" href = "jump.html" > < em > jump< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_modify.html" > < em > kspace_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > kspace_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "label.html" > < em > label< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "lattice.html" > < em > lattice< / em > < / a > < / td >
< td > < a class = "reference internal" href = "log.html" > < em > log< / em > < / a > < / td >
< td > < a class = "reference internal" href = "mass.html" > < em > mass< / em > < / a > < / td >
< td > < a class = "reference internal" href = "minimize.html" > < em > minimize< / em > < / a > < / td >
< td > < a class = "reference internal" href = "min_modify.html" > < em > min_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "min_style.html" > < em > min_style< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "molecule.html" > < em > molecule< / em > < / a > < / td >
< td > < a class = "reference internal" href = "neb.html" > < em > neb< / em > < / a > < / td >
< td > < a class = "reference internal" href = "neigh_modify.html" > < em > neigh_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "neighbor.html" > < em > neighbor< / em > < / a > < / td >
< td > < a class = "reference internal" href = "newton.html" > < em > newton< / em > < / a > < / td >
< td > < a class = "reference internal" href = "next.html" > < em > next< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "package.html" > < em > package< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_write.html" > < em > pair_write< / em > < / a > < / td >
< td > < a class = "reference internal" href = "partition.html" > < em > partition< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "prd.html" > < em > prd< / em > < / a > < / td >
< td > < a class = "reference internal" href = "print.html" > < em > print< / em > < / a > < / td >
< td > < a class = "reference internal" href = "processors.html" > < em > processors< / em > < / a > < / td >
< td > < a class = "reference internal" href = "python.html" > < em > python< / em > < / a > < / td >
< td > < a class = "reference internal" href = "quit.html" > < em > quit< / em > < / a > < / td >
< td > < a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "read_dump.html" > < em > read_dump< / em > < / a > < / td >
< td > < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > < / td >
< td > < a class = "reference internal" href = "region.html" > < em > region< / em > < / a > < / td >
< td > < a class = "reference internal" href = "replicate.html" > < em > replicate< / em > < / a > < / td >
< td > < a class = "reference internal" href = "rerun.html" > < em > rerun< / em > < / a > < / td >
< td > < a class = "reference internal" href = "reset_timestep.html" > < em > reset_timestep< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "restart.html" > < em > restart< / em > < / a > < / td >
< td > < a class = "reference internal" href = "run.html" > < em > run< / em > < / a > < / td >
< td > < a class = "reference internal" href = "run_style.html" > < em > run_style< / em > < / a > < / td >
< td > < a class = "reference internal" href = "set.html" > < em > set< / em > < / a > < / td >
< td > < a class = "reference internal" href = "shell.html" > < em > shell< / em > < / a > < / td >
< td > < a class = "reference internal" href = "special_bonds.html" > < em > special_bonds< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "suffix.html" > < em > suffix< / em > < / a > < / td >
< td > < a class = "reference internal" href = "tad.html" > < em > tad< / em > < / a > < / td >
< td > < a class = "reference internal" href = "temper.html" > < em > temper< / em > < / a > < / td >
< td > < a class = "reference internal" href = "thermo.html" > < em > thermo< / em > < / a > < / td >
< td > < a class = "reference internal" href = "thermo_modify.html" > < em > thermo_modify< / em > < / a > < / td >
< td > < a class = "reference internal" href = "thermo_style.html" > < em > thermo_style< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "timer.html" > < em > timer< / em > < / a > < / td >
< td > < a class = "reference internal" href = "timestep.html" > < em > timestep< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "uncompute.html" > < em > uncompute< / em > < / a > < / td >
< td > < a class = "reference internal" href = "undump.html" > < em > undump< / em > < / a > < / td >
< td > < a class = "reference internal" href = "unfix.html" > < em > unfix< / em > < / a > < / td >
< td > < a class = "reference internal" href = "units.html" > < em > units< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a > < / td >
< td > < a class = "reference internal" href = "velocity.html" > < em > velocity< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "write_data.html" > < em > write_data< / em > < / a > < / td >
< td > < a class = "reference internal" href = "write_dump.html" > < em > write_dump< / em > < / a > < / td >
< td > < a class = "reference internal" href = "write_restart.html" > < em > write_restart< / em > < / a > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional commands in USER packages, which can be used if
< a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "100%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "group2ndx.html" > < em > group2ndx< / em > < / a > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "fix-styles" >
< h2 > 3.6. Fix styles< a class = "headerlink" href = "#fix-styles" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > command for one-line descriptions of each style
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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
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with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > .
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This is indicated by additional letters in parenthesis: c = USER-CUDA,
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g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "16%" / >
< col width = "11%" / >
< col width = "12%" / >
< col width = "13%" / >
< col width = "10%" / >
< col width = "11%" / >
< col width = "15%" / >
< col width = "12%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_adapt.html" > < em > adapt< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_addforce.html" > < em > addforce (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_append_atoms.html" > < em > append/atoms< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_atom_swap.html" > < em > atom/swap< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_aveforce.html" > < em > aveforce (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_atom.html" > < em > ave/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_chunk.html" > < em > ave/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_correlate.html" > < em > ave/correlate< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_ave_histo.html" > < em > ave/histo< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_histo.html" > < em > ave/histo/weight< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_spatial.html" > < em > ave/spatial< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ave_time.html" > < em > ave/time< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_balance.html" > < em > balance< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_bond_break.html" > < em > bond/break< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_bond_create.html" > < em > bond/create< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_bond_swap.html" > < em > bond/swap< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_box_relax.html" > < em > box/relax< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_deform.html" > < em > deform (k)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_deposit.html" > < em > deposit< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_drag.html" > < em > drag< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_dt_reset.html" > < em > dt/reset< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_efield.html" > < em > efield< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_enforce2d.html" > < em > enforce2d (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_evaporate.html" > < em > evaporate< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_external.html" > < em > external< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_freeze.html" > < em > freeze (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_gcmc.html" > < em > gcmc< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_gld.html" > < em > gld< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_gravity.html" > < em > gravity (co)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_heat.html" > < em > heat< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_indent.html" > < em > indent< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_langevin.html" > < em > langevin (k)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_lineforce.html" > < em > lineforce< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_momentum.html" > < em > momentum< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_move.html" > < em > move< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_msst.html" > < em > msst< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_neb.html" > < em > neb< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_nh.html" > < em > nph (ko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_nphug.html" > < em > nphug (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nph_asphere.html" > < em > nph/asphere (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_nph_sphere.html" > < em > nph/sphere (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_nh.html" > < em > npt (cko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_npt_asphere.html" > < em > npt/asphere (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_npt_sphere.html" > < em > npt/sphere (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve.html" > < em > nve (cko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_asphere.html" > < em > nve/asphere< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_asphere_noforce.html" > < em > nve/asphere/noforce< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_body.html" > < em > nve/body< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_nve_limit.html" > < em > nve/limit< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_line.html" > < em > nve/line< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_noforce.html" > < em > nve/noforce< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_sphere.html" > < em > nve/sphere (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_tri.html" > < em > nve/tri< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_nh.html" > < em > nvt (cko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_nvt_asphere.html" > < em > nvt/asphere (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nvt_sllod.html" > < em > nvt/sllod (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_nvt_sphere.html" > < em > nvt/sphere (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_oneway.html" > < em > oneway< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_orient_fcc.html" > < em > orient/fcc< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_planeforce.html" > < em > planeforce< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_poems.html" > < em > poems< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_pour.html" > < em > pour< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_press_berendsen.html" > < em > press/berendsen< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_print.html" > < em > print< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_property_atom.html" > < em > property/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq_comb.html" > < em > qeq/comb (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq.html" > < em > qeq/dynamic< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq.html" > < em > qeq/point< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq.html" > < em > qeq/shielded< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq.html" > < em > qeq/slater< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_reax_bonds.html" > < em > reax/bonds< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_recenter.html" > < em > recenter< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_restrain.html" > < em > restrain< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/nph (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/npt (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/nve (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/nvt (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/small (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/small/nph< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/small/npt< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/small/nve< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_rigid.html" > < em > rigid/small/nvt< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_setforce.html" > < em > setforce (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_shake.html" > < em > shake (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_spring.html" > < em > spring< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_spring_rg.html" > < em > spring/rg< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_spring_self.html" > < em > spring/self< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_srd.html" > < em > srd< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_store_force.html" > < em > store/force< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_store_state.html" > < em > store/state< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_temp_berendsen.html" > < em > temp/berendsen (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_temp_csvr.html" > < em > temp/csld< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_temp_csvr.html" > < em > temp/csvr< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_temp_rescale.html" > < em > temp/rescale (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_tfmc.html" > < em > tfmc< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_thermal_conductivity.html" > < em > thermal/conductivity< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_tmd.html" > < em > tmd< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ttm.html" > < em > ttm< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_tune_kspace.html" > < em > tune/kspace< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_vector.html" > < em > vector< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_viscosity.html" > < em > viscosity< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_viscous.html" > < em > viscous (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall.html" > < em > wall/colloid< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_wall_gran.html" > < em > wall/gran< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall.html" > < em > wall/harmonic< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall.html" > < em > wall/lj1043< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall.html" > < em > wall/lj126< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall.html" > < em > wall/lj93< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_wall_piston.html" > < em > wall/piston< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_wall_reflect.html" > < em > wall/reflect (k)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_wall_region.html" > < em > wall/region< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_wall_srd.html" > < em > wall/srd< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional fix styles in USER packages, which can be used if
< a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
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< col width = "14%" / >
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< col width = "15%" / >
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< col width = "15%" / >
< col width = "20%" / >
< col width = "14%" / >
< col width = "22%" / >
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< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_adapt_fep.html" > < em > adapt/fep< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_addtorque.html" > < em > addtorque< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_atc.html" > < em > atc< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_ave_correlate_long.html" > < em > ave/correlate/long< / em > < / a > < / td >
2015-07-30 22:53:28 +08:00
< td > < a class = "reference internal" href = "fix_ave_spatial_sphere.html" > < em > ave/spatial/sphere< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_drude.html" > < em > drude< / em > < / a > < / td >
< / tr >
2015-10-22 03:30:46 +08:00
< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_drude_transform.html" > < em > drude/transform/direct< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_drude_transform.html" > < em > drude/transform/reverse< / em > < / a > < / td >
2015-07-30 22:53:28 +08:00
< td > < a class = "reference internal" href = "fix_colvars.html" > < em > colvars< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_gle.html" > < em > gle< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_imd.html" > < em > imd< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ipi.html" > < em > ipi< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_langevin_drude.html" > < em > langevin/drude< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_langevin_eff.html" > < em > langevin/eff< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_lb_fluid.html" > < em > lb/fluid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_lb_momentum.html" > < em > lb/momentum< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_lb_pc.html" > < em > lb/pc< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_lb_rigid_pc_sphere.html" > < em > lb/rigid/pc/sphere< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_lb_viscous.html" > < em > lb/viscous< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_meso.html" > < em > meso< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_meso_stationary.html" > < em > meso/stationary< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nh_eff.html" > < em > nph/eff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nh_eff.html" > < em > npt/eff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nve_eff.html" > < em > nve/eff< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_nh_eff.html" > < em > nvt/eff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_nvt_sllod_eff.html" > < em > nvt/sllod/eff< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_phonon.html" > < em > phonon< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_pimd.html" > < em > pimd< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qbmsst.html" > < em > qbmsst< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qeq_reax.html" > < em > qeq/reax< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_qmmm.html" > < em > qmmm< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_qtb.html" > < em > qtb< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_reax_bonds.html" > < em > reax/c/bonds< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_reaxc_species.html" > < em > reax/c/species< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_saed_vtk.html" > < em > saed/vtk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_smd.html" > < em > smd< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "fix_smd_adjust_dt.html" > < em > smd/adjust/dt< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_smd_integrate_tlsph.html" > < em > smd/integrate/tlsph< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_smd_integrate_ulsph.html" > < em > smd/integrate/ulsph< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_smd_move_triangulated_surface.html" > < em > smd/move/triangulated/surface< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_smd_setvel.html" > < em > smd/setvel< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_smd_tlsph_reference_configuration.html" > < em > smd/tlsph/reference/configuration< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "fix_smd_wall_surface.html" > < em > smd/wall/surface< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_temp_rescale_eff.html" > < em > temp/rescale/eff< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_ti_rs.html" > < em > ti/rs< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "fix_ti_spring.html" > < em > ti/spring< / em > < / a > < / td >
< td > < a class = "reference internal" href = "fix_ttm.html" > < em > ttm/mod< / em > < / a > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "compute-styles" >
< h2 > 3.7. Compute styles< a class = "headerlink" href = "#compute-styles" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / a > command for one-line descriptions of
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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
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is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
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letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
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KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "16%" / >
< col width = "19%" / >
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< col width = "16%" / >
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< col width = "15%" / >
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< col width = "16%" / >
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< col width = "17%" / >
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< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_angle_local.html" > < em > angle/local< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_angmom_chunk.html" > < em > angmom/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_body_local.html" > < em > body/local< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_bond_local.html" > < em > bond/local< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_centro_atom.html" > < em > centro/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_chunk_atom.html" > < em > chunk/atom< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_cluster_atom.html" > < em > cluster/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_cna_atom.html" > < em > cna/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_com.html" > < em > com< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_com_chunk.html" > < em > com/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_contact_atom.html" > < em > contact/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_coord_atom.html" > < em > coord/atom< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_damage_atom.html" > < em > damage/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_dihedral_local.html" > < em > dihedral/local< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_dilatation_atom.html" > < em > dilatation/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_displace_atom.html" > < em > displace/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_erotate_asphere.html" > < em > erotate/asphere< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_erotate_rigid.html" > < em > erotate/rigid< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_erotate_sphere.html" > < em > erotate/sphere< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_erotate_sphere_atom.html" > < em > erotate/sphere/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_event_displace.html" > < em > event/displace< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_group_group.html" > < em > group/group< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_gyration.html" > < em > gyration< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_gyration_chunk.html" > < em > gyration/chunk< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_heat_flux.html" > < em > heat/flux< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_hexorder_atom.html" > < em > hexorder/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_improper_local.html" > < em > improper/local< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_inertia_chunk.html" > < em > inertia/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_ke.html" > < em > ke< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_ke_atom.html" > < em > ke/atom< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_ke_rigid.html" > < em > ke/rigid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_msd.html" > < em > msd< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_msd_chunk.html" > < em > msd/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_msd_nongauss.html" > < em > msd/nongauss< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_omega_chunk.html" > < em > omega/chunk< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_orientorder_atom.html" > < em > orientorder/atom< / em > < / a > < / td >
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< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_pair.html" > < em > pair< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_pair_local.html" > < em > pair/local< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_pe.html" > < em > pe (c)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_pe_atom.html" > < em > pe/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_plasticity_atom.html" > < em > plasticity/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_pressure.html" > < em > pressure (c)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_property_atom.html" > < em > property/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_property_local.html" > < em > property/local< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_property_chunk.html" > < em > property/chunk< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_rdf.html" > < em > rdf< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_reduce.html" > < em > reduce< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_reduce.html" > < em > reduce/region< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_slice.html" > < em > slice< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_sna_atom.html" > < em > sna/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_sna_atom.html" > < em > snad/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_sna_atom.html" > < em > snav/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_stress_atom.html" > < em > stress/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp.html" > < em > temp (ck)< / em > < / a > < / td >
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< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_temp_asphere.html" > < em > temp/asphere< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_chunk.html" > < em > temp/chunk< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_com.html" > < em > temp/com< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_deform.html" > < em > temp/deform< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_temp_partial.html" > < em > temp/partial (c)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_temp_profile.html" > < em > temp/profile< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_temp_ramp.html" > < em > temp/ramp< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_temp_region.html" > < em > temp/region< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_sphere.html" > < em > temp/sphere< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_ti.html" > < em > ti< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_torque_chunk.html" > < em > torque/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_vacf.html" > < em > vacf< / em > < / a > < / td >
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< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_vcm_chunk.html" > < em > vcm/chunk< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_voronoi_atom.html" > < em > voronoi/atom< / em > < / a > < / td >
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< td > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
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< / tr >
< / tbody >
< / table >
< p > These are additional compute styles in USER packages, which can be
used if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "17%" / >
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< col width = "15%" / >
< col width = "19%" / >
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< col width = "16%" / >
< col width = "15%" / >
< col width = "18%" / >
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< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_ackland_atom.html" > < em > ackland/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_basal_atom.html" > < em > basal/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_fep.html" > < em > fep< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_tally.html" > < em > force/tally< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_tally.html" > < em > heat/flux/tally< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_ke_eff.html" > < em > ke/eff< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_ke_atom_eff.html" > < em > ke/atom/eff< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_meso_e_atom.html" > < em > meso_e/atom< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_meso_rho_atom.html" > < em > meso_rho/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_meso_t_atom.html" > < em > meso_t/atom< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_tally.html" > < em > pe/tally< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_saed.html" > < em > saed< / em > < / a > < / td >
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< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_smd_contact_radius.html" > < em > smd/contact/radius< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_damage.html" > < em > smd/damage< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_hourglass_error.html" > < em > smd/hourglass/error< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_internal_energy.html" > < em > smd/internal/energy< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_plastic_strain.html" > < em > smd/plastic/strain< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_plastic_strain_rate.html" > < em > smd/plastic/strain/rate< / em > < / a > < / td >
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< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_smd_rho.html" > < em > smd/rho< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_tlsph_defgrad.html" > < em > smd/tlsph/defgrad< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_tlsph_dt.html" > < em > smd/tlsph/dt< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_tlsph_num_neighs.html" > < em > smd/tlsph/num/neighs< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_tlsph_shape.html" > < em > smd/tlsph/shape< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_tlsph_strain.html" > < em > smd/tlsph/strain< / em > < / a > < / td >
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< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_smd_tlsph_strain_rate.html" > < em > smd/tlsph/strain/rate< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_tlsph_stress.html" > < em > smd/tlsph/stress< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_triangle_mesh_vertices.html" > < em > smd/triangle/mesh/vertices< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_ulsph_num_neighs.html" > < em > smd/ulsph/num/neighs< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_ulsph_strain.html" > < em > smd/ulsph/strain< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_smd_ulsph_strain_rate.html" > < em > smd/ulsph/strain/rate< / em > < / a > < / td >
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< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "compute_smd_ulsph_stress.html" > < em > smd/ulsph/stress< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_smd_vol.html" > < em > smd/vol< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_tally.html" > < em > stress/tally< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_temp_drude.html" > < em > temp/drude< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_eff.html" > < em > temp/eff< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_deform_eff.html" > < em > temp/deform/eff< / em > < / a > < / td >
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< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "compute_temp_region_eff.html" > < em > temp/region/eff< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "compute_temp_rotate.html" > < em > temp/rotate< / em > < / a > < / td >
< td > < a class = "reference internal" href = "compute_xrd.html" > < em > xrd< / em > < / a > < / td >
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< td > < / td >
< td > < / td >
< td > < / td >
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< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "pair-style-potentials" >
< h2 > 3.8. Pair_style potentials< a class = "headerlink" href = "#pair-style-potentials" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > command for an overview of pair
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potentials. Click on the style itself for a full description. Many
of the styles have accelerated versions, which can be used if LAMMPS
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is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
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letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
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KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "24%" / >
< col width = "25%" / >
< col width = "27%" / >
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< col width = "24%" / >
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< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_none.html" > < em > none< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_hybrid.html" > < em > hybrid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_hybrid.html" > < em > hybrid/overlay< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_adp.html" > < em > adp (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_airebo.html" > < em > airebo (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_beck.html" > < em > beck (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_body.html" > < em > body< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_bop.html" > < em > bop< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_born.html" > < em > born (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_born.html" > < em > born/coul/long (cgo)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_born.html" > < em > born/coul/long/cs< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_born.html" > < em > born/coul/msm (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_born.html" > < em > born/coul/wolf (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_brownian.html" > < em > brownian (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_brownian.html" > < em > brownian/poly (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_buck.html" > < em > buck (cgko)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_buck.html" > < em > buck/coul/cut (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_buck.html" > < em > buck/coul/long (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_buck.html" > < em > buck/coul/long/cs< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_buck.html" > < em > buck/coul/msm (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_buck_long.html" > < em > buck/long/coul/long (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_colloid.html" > < em > colloid (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_comb.html" > < em > comb (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_comb.html" > < em > comb3< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/cut (gko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/debye (gko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/dsf (gko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/long (gko)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/long/cs< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/msm< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/streitz< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul.html" > < em > coul/wolf (ko)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_dpd.html" > < em > dpd (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_dpd.html" > < em > dpd/tstat (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_dsmc.html" > < em > dsmc< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_eam.html" > < em > eam (cgkot)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_eam.html" > < em > eam/alloy (cgkot)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_eam.html" > < em > eam/fs (cgkot)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_eim.html" > < em > eim (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gauss.html" > < em > gauss (go)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_gayberne.html" > < em > gayberne (gio)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gran.html" > < em > gran/hertz/history (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gran.html" > < em > gran/hooke (co)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gran.html" > < em > gran/hooke/history (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_hbond_dreiding.html" > < em > hbond/dreiding/lj (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_hbond_dreiding.html" > < em > hbond/dreiding/morse (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_kim.html" > < em > kim< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lcbop.html" > < em > lcbop< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_line_lj.html" > < em > line/lj (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_charmm.html" > < em > lj/charmm/coul/charmm (cko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_charmm.html" > < em > lj/charmm/coul/charmm/implicit (cko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_charmm.html" > < em > lj/charmm/coul/long (cgiko)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_charmm.html" > < em > lj/charmm/coul/msm< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_class2.html" > < em > lj/class2 (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_class2.html" > < em > lj/class2/coul/cut (cko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_class2.html" > < em > lj/class2/coul/long (cgko)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_lj_cubic.html" > < em > lj/cubic (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut (cgikot)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/cut (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/debye (cgko)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/dsf (gko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/long (cgikot)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/long/cs< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/coul/msm (go)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_dipole.html" > < em > lj/cut/dipole/cut (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_dipole.html" > < em > lj/cut/dipole/long< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/tip4p/cut (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut/tip4p/long (ot)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_lj_expand.html" > < em > lj/expand (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gromacs.html" > < em > lj/gromacs (cgko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_gromacs.html" > < em > lj/gromacs/coul/gromacs (cko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj_long.html" > < em > lj/long/coul/long (o)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_dipole.html" > < em > lj/long/dipole/long< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_long.html" > < em > lj/long/tip4p/long< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj_smooth.html" > < em > lj/smooth (co)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lj_smooth_linear.html" > < em > lj/smooth/linear (o)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_lj96.html" > < em > lj96/cut (cgo)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lubricate.html" > < em > lubricate (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lubricate.html" > < em > lubricate/poly (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_lubricateU.html" > < em > lubricateU< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_lubricateU.html" > < em > lubricateU/poly< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_meam.html" > < em > meam (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_mie.html" > < em > mie/cut (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_morse.html" > < em > morse (cgot)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_nb3b_harmonic.html" > < em > nb3b/harmonic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_nm.html" > < em > nm/cut (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_nm.html" > < em > nm/cut/coul/cut (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_nm.html" > < em > nm/cut/coul/long (o)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_peri.html" > < em > peri/eps< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_peri.html" > < em > peri/lps (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_peri.html" > < em > peri/pmb (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_peri.html" > < em > peri/ves< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_polymorphic.html" > < em > polymorphic< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_reax.html" > < em > reax< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_airebo.html" > < em > rebo (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_resquared.html" > < em > resquared (go)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_snap.html" > < em > snap< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_soft.html" > < em > soft (go)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_sw.html" > < em > sw (cgkio)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_table.html" > < em > table (gko)< / em > < / a > < / td >
< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_tersoff.html" > < em > tersoff (cgko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_tersoff_mod.html" > < em > tersoff/mod (ko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_tersoff_zbl.html" > < em > tersoff/zbl (ko)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_coul.html" > < em > tip4p/cut (o)< / em > < / a > < / td >
< / tr >
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< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_coul.html" > < em > tip4p/long (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_tri_lj.html" > < em > tri/lj (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_vashishta.html" > < em > vashishta (o)< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_yukawa.html" > < em > yukawa (go)< / em > < / a > < / td >
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< / tr >
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< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_yukawa_colloid.html" > < em > yukawa/colloid (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_zbl.html" > < em > zbl (go)< / em > < / a > < / td >
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< td > < / td >
< td > < / td >
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< / tr >
< / tbody >
< / table >
< p > These are additional pair styles in USER packages, which can be used
if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
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< col width = "21%" / >
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< col width = "25%" / >
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< col width = "31%" / >
< col width = "23%" / >
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< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_awpmd.html" > < em > awpmd/cut< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > coul/cut/soft (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_coul_diel.html" > < em > coul/diel (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > coul/long/soft (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_eam.html" > < em > eam/cd (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_edip.html" > < em > edip (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_eff.html" > < em > eff/cut< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_gauss.html" > < em > gauss/cut< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_list.html" > < em > list< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_charmm.html" > < em > lj/charmm/coul/long/soft (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > lj/cut/coul/cut/soft (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > lj/cut/coul/long/soft (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_dipole.html" > < em > lj/cut/dipole/sf (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > lj/cut/soft (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > lj/cut/tip4p/long/soft (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sdk.html" > < em > lj/sdk (gko)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_sdk.html" > < em > lj/sdk/coul/long (go)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sdk.html" > < em > lj/sdk/coul/msm (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_sf.html" > < em > lj/sf (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_meam_spline.html" > < em > meam/spline< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_meam_sw_spline.html" > < em > meam/sw/spline< / em > < / a > < / td >
2015-10-23 08:23:13 +08:00
< td > < a class = "reference internal" href = "pair_mgpt.html" > < em > mgpt< / em > < / a > < / td >
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< td > < a class = "reference internal" href = "pair_quip.html" > < em > quip< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_reax_c.html" > < em > reax/c< / em > < / a > < / td >
2015-08-05 08:29:31 +08:00
< / tr >
2015-10-23 08:23:13 +08:00
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_smd_hertz.html" > < em > smd/hertz< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_smd_tlsph.html" > < em > smd/tlsph< / em > < / a > < / td >
2015-08-05 08:29:31 +08:00
< td > < a class = "reference internal" href = "pair_smd_triangulated_surface.html" > < em > smd/triangulated/surface< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_smd_ulsph.html" > < em > smd/ulsph< / em > < / a > < / td >
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< / tr >
2015-10-23 08:23:13 +08:00
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_smtbq.html" > < em > smtbq< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sph_heatconduction.html" > < em > sph/heatconduction< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sph_idealgas.html" > < em > sph/idealgas< / em > < / a > < / td >
2015-07-30 22:53:28 +08:00
< td > < a class = "reference internal" href = "pair_sph_lj.html" > < em > sph/lj< / em > < / a > < / td >
< / tr >
2015-10-23 08:23:13 +08:00
< tr class = "row-odd" > < td > < a class = "reference internal" href = "pair_sph_rhosum.html" > < em > sph/rhosum< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sph_taitwater.html" > < em > sph/taitwater< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_sph_taitwater_morris.html" > < em > sph/taitwater/morris< / em > < / a > < / td >
2015-07-30 22:53:28 +08:00
< td > < a class = "reference internal" href = "pair_srp.html" > < em > srp< / em > < / a > < / td >
< / tr >
2015-10-23 08:23:13 +08:00
< tr class = "row-even" > < td > < a class = "reference internal" href = "pair_tersoff.html" > < em > tersoff/table (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_thole.html" > < em > thole< / em > < / a > < / td >
< td > < a class = "reference internal" href = "pair_lj_soft.html" > < em > tip4p/long/soft (o)< / em > < / a > < / td >
2015-07-30 22:53:28 +08:00
< td > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "bond-style-potentials" >
< h2 > 3.9. Bond_style potentials< a class = "headerlink" href = "#bond-style-potentials" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "bond_style.html" > < em > bond_style< / em > < / a > command for an overview of bond
2014-08-28 01:36:43 +08:00
potentials. Click on the style itself for a full description. Some
of the styles have accelerated versions, which can be used if LAMMPS
2015-07-30 22:53:28 +08:00
is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
2014-08-28 01:36:43 +08:00
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
2015-07-30 22:53:28 +08:00
KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "28%" / >
< col width = "25%" / >
< col width = "22%" / >
< col width = "25%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "bond_none.html" > < em > none< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_hybrid.html" > < em > hybrid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_class2.html" > < em > class2 (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_fene.html" > < em > fene (ko)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "bond_fene_expand.html" > < em > fene/expand (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_harmonic.html" > < em > harmonic (ko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_morse.html" > < em > morse (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_nonlinear.html" > < em > nonlinear (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "bond_quartic.html" > < em > quartic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_table.html" > < em > table (o)< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional bond styles in USER packages, which can be used
if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "46%" / >
< col width = "54%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "bond_harmonic_shift.html" > < em > harmonic/shift (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "bond_harmonic_shift_cut.html" > < em > harmonic/shift/cut (o)< / em > < / a > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "angle-style-potentials" >
< h2 > 3.10. Angle_style potentials< a class = "headerlink" href = "#angle-style-potentials" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "angle_style.html" > < em > angle_style< / em > < / a > command for an overview of
2014-08-28 01:36:43 +08:00
angle potentials. Click on the style itself for a full description.
Some of the styles have accelerated versions, which can be used if
2015-07-30 22:53:28 +08:00
LAMMPS is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
2014-08-28 01:36:43 +08:00
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
2015-07-30 22:53:28 +08:00
KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "21%" / >
< col width = "25%" / >
< col width = "28%" / >
< col width = "27%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "angle_none.html" > < em > none< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_hybrid.html" > < em > hybrid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_charmm.html" > < em > charmm (ko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_class2.html" > < em > class2 (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "angle_cosine.html" > < em > cosine (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_cosine_delta.html" > < em > cosine/delta (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_cosine_periodic.html" > < em > cosine/periodic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_cosine_squared.html" > < em > cosine/squared (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "angle_harmonic.html" > < em > harmonic (ko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_table.html" > < em > table (o)< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional angle styles in USER packages, which can be used
if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "29%" / >
< col width = "31%" / >
< col width = "20%" / >
< col width = "21%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "angle_cosine_shift.html" > < em > cosine/shift (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_cosine_shift_exp.html" > < em > cosine/shift/exp (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_dipole.html" > < em > dipole (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_fourier.html" > < em > fourier (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "angle_fourier_simple.html" > < em > fourier/simple (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_quartic.html" > < em > quartic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "angle_sdk.html" > < em > sdk< / em > < / a > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "dihedral-style-potentials" >
< h2 > 3.11. Dihedral_style potentials< a class = "headerlink" href = "#dihedral-style-potentials" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "dihedral_style.html" > < em > dihedral_style< / em > < / a > command for an overview
2009-11-05 06:17:11 +08:00
of dihedral potentials. Click on the style itself for a full
2014-08-28 01:36:43 +08:00
description. Some of the styles have accelerated versions, which can
2015-07-30 22:53:28 +08:00
be used if LAMMPS is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
2014-08-28 01:36:43 +08:00
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
2015-07-30 22:53:28 +08:00
KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "25%" / >
< col width = "21%" / >
< col width = "32%" / >
< col width = "22%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "dihedral_none.html" > < em > none< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_hybrid.html" > < em > hybrid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_charmm.html" > < em > charmm (ko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_class2.html" > < em > class2 (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "dihedral_harmonic.html" > < em > harmonic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_helix.html" > < em > helix (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_multi_harmonic.html" > < em > multi/harmonic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_opls.html" > < em > opls (ko)< / em > < / a > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional dihedral styles in USER packages, which can be
used if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "31%" / >
< col width = "21%" / >
< col width = "24%" / >
< col width = "24%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "dihedral_cosine_shift_exp.html" > < em > cosine/shift/exp (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_fourier.html" > < em > fourier (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_nharmonic.html" > < em > nharmonic (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "dihedral_quadratic.html" > < em > quadratic (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "dihedral_table.html" > < em > table (o)< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "improper-style-potentials" >
< h2 > 3.12. Improper_style potentials< a class = "headerlink" href = "#improper-style-potentials" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "improper_style.html" > < em > improper_style< / em > < / a > command for an overview
2009-11-05 06:17:11 +08:00
of improper potentials. Click on the style itself for a full
2014-08-28 01:36:43 +08:00
description. Some of the styles have accelerated versions, which can
2015-07-30 22:53:28 +08:00
be used if LAMMPS is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
2014-08-28 01:36:43 +08:00
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
2015-07-30 22:53:28 +08:00
KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "27%" / >
< col width = "27%" / >
< col width = "24%" / >
< col width = "22%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "improper_none.html" > < em > none< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_hybrid.html" > < em > hybrid< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_class2.html" > < em > class2 (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_cvff.html" > < em > cvff (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "improper_harmonic.html" > < em > harmonic (ko)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_umbrella.html" > < em > umbrella (o)< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< p > These are additional improper styles in USER packages, which can be
used if < a class = "reference internal" href = "Section_start.html#start-3" > < span > LAMMPS is built with the appropriate package< / span > < / a > .< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "33%" / >
< col width = "36%" / >
< col width = "31%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "improper_cossq.html" > < em > cossq (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_fourier.html" > < em > fourier (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "improper_ring.html" > < em > ring (o)< / em > < / a > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "kspace-solvers" >
< h2 > 3.13. Kspace solvers< a class = "headerlink" href = "#kspace-solvers" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > See the < a class = "reference internal" href = "kspace_style.html" > < em > kspace_style< / em > < / a > command for an overview of
2014-08-28 01:36:43 +08:00
Kspace solvers. Click on the style itself for a full description.
Some of the styles have accelerated versions, which can be used if
2015-07-30 22:53:28 +08:00
LAMMPS is built with the < a class = "reference internal" href = "Section_accelerate.html" > < em > appropriate accelerated package< / em > < / a > . This is indicated by additional
2014-08-28 01:36:43 +08:00
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
2015-07-30 22:53:28 +08:00
KOKKOS, o = USER-OMP, t = OPT.< / p >
< table border = "1" class = "docutils" >
< colgroup >
< col width = "26%" / >
< col width = "24%" / >
< col width = "23%" / >
< col width = "27%" / >
< / colgroup >
< tbody valign = "top" >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "kspace_style.html" > < em > ewald (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > ewald/disp< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > msm (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > msm/cg (o)< / em > < / a > < / td >
< / tr >
< tr class = "row-even" > < td > < a class = "reference internal" href = "kspace_style.html" > < em > pppm (cgo)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > pppm/cg (o)< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > pppm/disp< / em > < / a > < / td >
< td > < a class = "reference internal" href = "kspace_style.html" > < em > pppm/disp/tip4p< / em > < / a > < / td >
< / tr >
< tr class = "row-odd" > < td > < a class = "reference internal" href = "kspace_style.html" > < em > pppm/tip4p (o)< / em > < / a > < / td >
< td > < / td >
< td > < / td >
< td > < / td >
< / tr >
< / tbody >
< / table >
< / div >
< / div >
< / div >
< / div >
< footer >
< div class = "rst-footer-buttons" role = "navigation" aria-label = "footer navigation" >
< a href = "Section_packages.html" class = "btn btn-neutral float-right" title = "4. Packages" accesskey = "n" > Next < span class = "fa fa-arrow-circle-right" > < / span > < / a >
< a href = "Section_start.html" class = "btn btn-neutral" title = "2. Getting Started" accesskey = "p" > < span class = "fa fa-arrow-circle-left" > < / span > Previous< / a >
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< p >
© Copyright .
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Built with < a href = "http://sphinx-doc.org/" > Sphinx< / a > using a < a href = "https://github.com/snide/sphinx_rtd_theme" > theme< / a > provided by < a href = "https://readthedocs.org" > Read the Docs< / a > .
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