forked from lijiext/lammps
823 lines
86 KiB
Plaintext
823 lines
86 KiB
Plaintext
Commands
|
|
========
|
|
|
|
This section describes how a LAMMPS input script is formatted and the
|
|
input script commands used to define a LAMMPS simulation.
|
|
|
|
| 3.1 :ref:`LAMMPS input script <cmd_1>`
|
|
| 3.2 :ref:`Parsing rules <cmd_2>`
|
|
| 3.3 :ref:`Input script structure <cmd_3>`
|
|
| 3.4 :ref:`Commands listed by category <cmd_4>`
|
|
| 3.5 :ref:`Commands listed alphabetically <cmd_5>`
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. _cmd_1:
|
|
|
|
LAMMPS input script
|
|
-------------------
|
|
|
|
LAMMPS executes by reading commands from a input script (text file),
|
|
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
|
|
wish to change the default.
|
|
|
|
In many cases, the ordering of commands in an input script is not
|
|
important. However the following rules apply:
|
|
|
|
(1) LAMMPS does not read your entire input script and then perform a
|
|
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.
|
|
Thus this sequence of commands:
|
|
|
|
.. parsed-literal::
|
|
|
|
timestep 0.5
|
|
run 100
|
|
run 100
|
|
|
|
does something different than this sequence:
|
|
|
|
.. parsed-literal::
|
|
|
|
run 100
|
|
timestep 0.5
|
|
run 100
|
|
|
|
In the first case, the specified timestep (0.5 fmsec) is used for two
|
|
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
|
|
fmsec timestep is used for the 2nd one.
|
|
|
|
(2) Some commands are only valid when they follow other commands. For
|
|
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
|
|
belong to the group.
|
|
|
|
(3) Sometimes command B will use values that can be set by command A.
|
|
This means command A must precede command B in the input script if it
|
|
is to have the desired effect. For example, the
|
|
:doc:`read_data <read_data>` command initializes the system by setting
|
|
up the simulation box and assigning atoms to processors. If default
|
|
values are not desired, the :doc:`processors <processors>` and
|
|
:doc:`boundary <boundary>` commands need to be used before read_data to
|
|
tell LAMMPS how to map processors to the simulation box.
|
|
|
|
Many input script errors are detected by LAMMPS and an ERROR or
|
|
WARNING message is printed. :doc:`This section <Section_errors>` gives
|
|
more information on what errors mean. The documentation for each
|
|
command lists restrictions on how the command can be used.
|
|
|
|
|
|
----------
|
|
|
|
|
|
.. _cmd_2:
|
|
|
|
Parsing rules
|
|
-------------
|
|
|
|
Each non-blank line in the input script is treated as a command.
|
|
LAMMPS commands are case sensitive. Command names are lower-case, as
|
|
are specified command arguments. Upper case letters may be used in
|
|
file names or user-chosen ID strings.
|
|
|
|
Here is how each line in the input script is parsed by LAMMPS:
|
|
|
|
(1) If the last printable character on the line is a "&" character,
|
|
the command is assumed to continue on the next line. The next line is
|
|
concatenated to the previous line by removing the "&" character and
|
|
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
|
|
continue a command across multiple line without using "&" characters.
|
|
|
|
(2) All characters from the first "#" character onward are treated as
|
|
comment and discarded. See an exception in (6). Note that a
|
|
comment after a trailing "&" character will prevent the command from
|
|
continuing on the next line. Also note that for multi-line commands a
|
|
single leading "#" will comment out the entire command.
|
|
|
|
(3) The line is searched repeatedly for $ characters, which indicate
|
|
variables that are replaced with a text string. See an exception in
|
|
(6).
|
|
|
|
If the $ is followed by curly brackets, then the variable name is the
|
|
text inside the curly brackets. If no curly brackets follow the $,
|
|
then the variable name is the single character immediately following
|
|
the $. Thus ${myTemp} and $x refer to variable names "myTemp" and
|
|
"x".
|
|
|
|
How the variable is converted to a text string depends on what style
|
|
of variable it is; see the `variable <variable>`_ doc page for details.
|
|
It can be a variable that stores multiple text strings, and return one
|
|
of them. The returned text string can be multiple "words" (space
|
|
separated) which will then be interpreted as multiple arguments in the
|
|
input command. The variable can also store a numeric formula which
|
|
will be evaluated and its numeric result returned as a string.
|
|
|
|
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 :doc:`equal-style variable <variable>`. This is a way
|
|
to use numeric formulas in an input script without having to assign
|
|
them to variable names. For example, these 3 input script lines:
|
|
|
|
.. parsed-literal::
|
|
|
|
variable X equal (xlo+xhi)/2+sqrt(v_area)
|
|
region 1 block $X 2 INF INF EDGE EDGE
|
|
variable X delete
|
|
|
|
can be replaced by
|
|
|
|
.. parsed-literal::
|
|
|
|
region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE
|
|
|
|
so that you do not have to define (or discard) a temporary variable X.
|
|
|
|
Note that neither the curly-bracket or immediate form of variables can
|
|
contain nested $ characters for other variables to substitute for.
|
|
Thus you cannot do this:
|
|
|
|
.. parsed-literal::
|
|
|
|
variable a equal 2
|
|
variable b2 equal 4
|
|
print "B2 = ${b$a}"
|
|
|
|
Nor can you specify this $($x-1.0) for an immediate variable, but
|
|
you could use $(v_x-1.0), since the latter is valid syntax for an
|
|
:doc:`equal-style variable <variable>`.
|
|
|
|
See the :doc:`variable <variable>` command for more details of how
|
|
strings are assigned to variables and evaluated, and how they can be
|
|
used in input script commands.
|
|
|
|
(4) The line is broken into "words" separated by whitespace (tabs,
|
|
spaces). Note that words can thus contain letters, digits,
|
|
underscores, or punctuation characters.
|
|
|
|
(5) The first word is the command name. All successive words in the
|
|
line are arguments.
|
|
|
|
(6) If you want text with spaces to be treated as a single argument,
|
|
it can be enclosed in either single or double or triple quotes. A
|
|
long single argument enclosed in single or double quotes can span
|
|
multiple lines if the "&" character is used, as described above. When
|
|
the lines are concatenated together (and the "&" characters and line
|
|
breaks removed), the text will become a single line. If you want
|
|
multiple lines of an argument to retain their line breaks, the text
|
|
can be enclosed in triple quotes, in which case "&" characters are not
|
|
needed. For example:
|
|
|
|
.. parsed-literal::
|
|
|
|
print "Volume = $v"
|
|
print 'Volume = $v'
|
|
if "${steps} > 1000" then quit
|
|
variable a string "red green blue &
|
|
purple orange cyan"
|
|
print """
|
|
System volume = $v
|
|
System temperature = $t
|
|
"""
|
|
|
|
In each case, the single, double, or triple quotes are removed when
|
|
the single argument they enclose is stored internally.
|
|
|
|
See the :doc:`dump modify format <dump_modify>`, :doc:`print <print>`,
|
|
:doc:`if <if>`, and :doc:`python <python>` commands for examples.
|
|
|
|
A "#" or "$" character that is between quotes will not be treated as a
|
|
comment indicator in (2) or substituted for as a variable in (3).
|
|
|
|
.. note::
|
|
|
|
If the argument is itself a command that requires a quoted
|
|
argument (e.g. using a :doc:`print <print>` command as part of an
|
|
:doc:`if <if>` or :doc:`run every <run>` command), then single, double, or
|
|
triple quotes can be nested in the usual manner. See the doc pages
|
|
for those commands for examples. Only one of level of nesting is
|
|
allowed, but that should be sufficient for most use cases.
|
|
|
|
|
|
----------
|
|
|
|
|
|
.. _cmd_3:
|
|
|
|
Input script structure
|
|
----------------------------------
|
|
|
|
This section describes the structure of a typical LAMMPS input script.
|
|
The "examples" directory in the LAMMPS distribution contains many
|
|
sample input scripts; the corresponding problems are discussed in
|
|
:doc:`Section_example <Section_example>`, and animated on the `LAMMPS WWW Site <lws_>`_.
|
|
|
|
A LAMMPS input script typically has 4 parts:
|
|
|
|
1. Initialization
|
|
2. Atom definition
|
|
3. Settings
|
|
4. Run a simulation
|
|
|
|
The last 2 parts can be repeated as many times as desired. I.e. run a
|
|
simulation, change some settings, run some more, etc. Each of the 4
|
|
parts is now described in more detail. Remember that almost all the
|
|
commands need only be used if a non-default value is desired.
|
|
|
|
(1) Initialization
|
|
|
|
Set parameters that need to be defined before atoms are created or
|
|
read-in from a file.
|
|
|
|
The relevant commands are :doc:`units <units>`,
|
|
:doc:`dimension <dimension>`, :doc:`newton <newton>`,
|
|
:doc:`processors <processors>`, :doc:`boundary <boundary>`,
|
|
:doc:`atom_style <atom_style>`, :doc:`atom_modify <atom_modify>`.
|
|
|
|
If force-field parameters appear in the files that will be read, these
|
|
commands tell LAMMPS what kinds of force fields are being used:
|
|
:doc:`pair_style <pair_style>`, :doc:`bond_style <bond_style>`,
|
|
:doc:`angle_style <angle_style>`, :doc:`dihedral_style <dihedral_style>`,
|
|
:doc:`improper_style <improper_style>`.
|
|
|
|
(2) Atom definition
|
|
|
|
There are 3 ways to define atoms in LAMMPS. Read them in from a data
|
|
or restart file via the :doc:`read_data <read_data>` or
|
|
:doc:`read_restart <read_restart>` commands. These files can contain
|
|
molecular topology information. Or create atoms on a lattice (with no
|
|
molecular topology), using these commands: :doc:`lattice <lattice>`,
|
|
:doc:`region <region>`, :doc:`create_box <create_box>`,
|
|
:doc:`create_atoms <create_atoms>`. The entire set of atoms can be
|
|
duplicated to make a larger simulation using the
|
|
:doc:`replicate <replicate>` command.
|
|
|
|
(3) Settings
|
|
|
|
Once atoms and molecular topology are defined, a variety of settings
|
|
can be specified: force field coefficients, simulation parameters,
|
|
output options, etc.
|
|
|
|
Force field coefficients are set by these commands (they can also be
|
|
set in the read-in files): :doc:`pair_coeff <pair_coeff>`,
|
|
:doc:`bond_coeff <bond_coeff>`, :doc:`angle_coeff <angle_coeff>`,
|
|
:doc:`dihedral_coeff <dihedral_coeff>`,
|
|
:doc:`improper_coeff <improper_coeff>`,
|
|
:doc:`kspace_style <kspace_style>`, :doc:`dielectric <dielectric>`,
|
|
:doc:`special_bonds <special_bonds>`.
|
|
|
|
Various simulation parameters are set by these commands:
|
|
:doc:`neighbor <neighbor>`, :doc:`neigh_modify <neigh_modify>`,
|
|
:doc:`group <group>`, :doc:`timestep <timestep>`,
|
|
:doc:`reset_timestep <reset_timestep>`, :doc:`run_style <run_style>`,
|
|
:doc:`min_style <min_style>`, :doc:`min_modify <min_modify>`.
|
|
|
|
Fixes impose a variety of boundary conditions, time integration, and
|
|
diagnostic options. The :doc:`fix <fix>` command comes in many flavors.
|
|
|
|
Various computations can be specified for execution during a
|
|
simulation using the :doc:`compute <compute>`,
|
|
:doc:`compute_modify <compute_modify>`, and :doc:`variable <variable>`
|
|
commands.
|
|
|
|
Output options are set by the :doc:`thermo <thermo>`, :doc:`dump <dump>`,
|
|
and :doc:`restart <restart>` commands.
|
|
|
|
(4) Run a simulation
|
|
|
|
A molecular dynamics simulation is run using the :doc:`run <run>`
|
|
command. Energy minimization (molecular statics) is performed using
|
|
the :doc:`minimize <minimize>` command. A parallel tempering
|
|
(replica-exchange) simulation can be run using the
|
|
:doc:`temper <temper>` command.
|
|
|
|
|
|
----------
|
|
|
|
|
|
.. _cmd_4:
|
|
|
|
Commands listed by category
|
|
---------------------------
|
|
|
|
This section lists all LAMMPS commands, grouped by category. The
|
|
:ref:`next section <cmd_5>` lists the same commands alphabetically. Note
|
|
that some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command's documentation.
|
|
|
|
Initialization:
|
|
|
|
:doc:`atom_modify <atom_modify>`, :doc:`atom_style <atom_style>`,
|
|
:doc:`boundary <boundary>`, :doc:`dimension <dimension>`,
|
|
:doc:`newton <newton>`, :doc:`processors <processors>`, :doc:`units <units>`
|
|
|
|
Atom definition:
|
|
|
|
:doc:`create_atoms <create_atoms>`, :doc:`create_box <create_box>`,
|
|
:doc:`lattice <lattice>`, :doc:`read_data <read_data>`,
|
|
:doc:`read_dump <read_dump>`, :doc:`read_restart <read_restart>`,
|
|
:doc:`region <region>`, :doc:`replicate <replicate>`
|
|
|
|
Force fields:
|
|
|
|
:doc:`angle_coeff <angle_coeff>`, :doc:`angle_style <angle_style>`,
|
|
:doc:`bond_coeff <bond_coeff>`, :doc:`bond_style <bond_style>`,
|
|
:doc:`dielectric <dielectric>`, :doc:`dihedral_coeff <dihedral_coeff>`,
|
|
:doc:`dihedral_style <dihedral_style>`,
|
|
:doc:`improper_coeff <improper_coeff>`,
|
|
:doc:`improper_style <improper_style>`,
|
|
:doc:`kspace_modify <kspace_modify>`, :doc:`kspace_style <kspace_style>`,
|
|
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_modify <pair_modify>`,
|
|
:doc:`pair_style <pair_style>`, :doc:`pair_write <pair_write>`,
|
|
:doc:`special_bonds <special_bonds>`
|
|
|
|
Settings:
|
|
|
|
:doc:`comm_style <comm_style>`, :doc:`group <group>`, :doc:`mass <mass>`,
|
|
:doc:`min_modify <min_modify>`, :doc:`min_style <min_style>`,
|
|
:doc:`neigh_modify <neigh_modify>`, :doc:`neighbor <neighbor>`,
|
|
:doc:`reset_timestep <reset_timestep>`, :doc:`run_style <run_style>`,
|
|
:doc:`set <set>`, :doc:`timestep <timestep>`, :doc:`velocity <velocity>`
|
|
|
|
Fixes:
|
|
|
|
:doc:`fix <fix>`, :doc:`fix_modify <fix_modify>`, :doc:`unfix <unfix>`
|
|
|
|
Computes:
|
|
|
|
:doc:`compute <compute>`, :doc:`compute_modify <compute_modify>`,
|
|
:doc:`uncompute <uncompute>`
|
|
|
|
Output:
|
|
|
|
:doc:`dump <dump>`, :doc:`dump image <dump_image>`,
|
|
:doc:`dump_modify <dump_modify>`, :doc:`dump movie <dump_image>`,
|
|
:doc:`restart <restart>`, :doc:`thermo <thermo>`,
|
|
:doc:`thermo_modify <thermo_modify>`, :doc:`thermo_style <thermo_style>`,
|
|
:doc:`undump <undump>`, :doc:`write_data <write_data>`,
|
|
:doc:`write_dump <write_dump>`, :doc:`write_restart <write_restart>`
|
|
|
|
Actions:
|
|
|
|
:doc:`delete_atoms <delete_atoms>`, :doc:`delete_bonds <delete_bonds>`,
|
|
:doc:`displace_atoms <displace_atoms>`, :doc:`change_box <change_box>`,
|
|
:doc:`minimize <minimize>`, :doc:`neb <neb>` :doc:`prd <prd>`,
|
|
:doc:`rerun <rerun>`, :doc:`run <run>`, :doc:`temper <temper>`
|
|
|
|
Miscellaneous:
|
|
|
|
:doc:`clear <clear>`, :doc:`echo <echo>`, :doc:`if <if>`,
|
|
:doc:`include <include>`, :doc:`jump <jump>`, :doc:`label <label>`,
|
|
:doc:`log <log>`, :doc:`next <next>`, :doc:`print <print>`,
|
|
:doc:`shell <shell>`, :doc:`variable <variable>`
|
|
|
|
|
|
----------
|
|
|
|
|
|
.. _cmd_5:
|
|
|
|
.. _comm:
|
|
|
|
Individual commands
|
|
------------------------------------------
|
|
|
|
This section lists all LAMMPS commands alphabetically, with a separate
|
|
listing below of styles within certain commands. The :ref:`previous section <cmd_4>` lists the same commands, grouped by category. Note
|
|
that some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command's documentation.
|
|
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`angle_coeff <angle_coeff>` | :doc:`angle_style <angle_style>` | :doc:`atom_modify <atom_modify>` | :doc:`atom_style <atom_style>` | :doc:`balance <balance>` | :doc:`bond_coeff <bond_coeff>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`bond_style <bond_style>` | :doc:`bond_write <bond_write>` | :doc:`boundary <boundary>` | :doc:`box <box>` | :doc:`change_box <change_box>` | :doc:`clear <clear>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`comm_modify <comm_modify>` | :doc:`comm_style <comm_style>` | :doc:`compute <compute>` | :doc:`compute_modify <compute_modify>` | :doc:`create_atoms <create_atoms>` | :doc:`create_bonds <create_bonds>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`create_box <create_box>` | :doc:`delete_atoms <delete_atoms>` | :doc:`delete_bonds <delete_bonds>` | :doc:`dielectric <dielectric>` | :doc:`dihedral_coeff <dihedral_coeff>` | :doc:`dihedral_style <dihedral_style>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`dimension <dimension>` | :doc:`displace_atoms <displace_atoms>` | :doc:`dump <dump>` | :doc:`dump image <dump_image>` | :doc:`dump_modify <dump_modify>` | :doc:`dump movie <dump_image>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`echo <echo>` | :doc:`fix <fix>` | :doc:`fix_modify <fix_modify>` | :doc:`group <group>` | :doc:`if <if>` | :doc:`info <info>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`improper_coeff <improper_coeff>` | :doc:`improper_style <improper_style>` | :doc:`include <include>` | :doc:`jump <jump>` | :doc:`kspace_modify <kspace_modify>` | :doc:`kspace_style <kspace_style>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`label <label>` | :doc:`lattice <lattice>` | :doc:`log <log>` | :doc:`mass <mass>` | :doc:`minimize <minimize>` | :doc:`min_modify <min_modify>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`min_style <min_style>` | :doc:`molecule <molecule>` | :doc:`neb <neb>` | :doc:`neigh_modify <neigh_modify>` | :doc:`neighbor <neighbor>` | :doc:`newton <newton>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`next <next>` | :doc:`package <package>` | :doc:`pair_coeff <pair_coeff>` | :doc:`pair_modify <pair_modify>` | :doc:`pair_style <pair_style>` | :doc:`pair_write <pair_write>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`partition <partition>` | :doc:`prd <prd>` | :doc:`print <print>` | :doc:`processors <processors>` | :doc:`python <python>` | :doc:`quit <quit>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`read_data <read_data>` | :doc:`read_dump <read_dump>` | :doc:`read_restart <read_restart>` | :doc:`region <region>` | :doc:`replicate <replicate>` | :doc:`rerun <rerun>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`reset_timestep <reset_timestep>` | :doc:`restart <restart>` | :doc:`run <run>` | :doc:`run_style <run_style>` | :doc:`set <set>` | :doc:`shell <shell>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`special_bonds <special_bonds>` | :doc:`suffix <suffix>` | :doc:`tad <tad>` | :doc:`temper <temper>` | :doc:`thermo <thermo>` | :doc:`thermo_modify <thermo_modify>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`thermo_style <thermo_style>` | :doc:`timer <timer>` | :doc:`timestep <timestep>` | :doc:`uncompute <uncompute>` | :doc:`undump <undump>` | :doc:`unfix <unfix>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`units <units>` | :doc:`variable <variable>` | :doc:`velocity <velocity>` | :doc:`write_coeff <write_coeff>` | :doc:`write_data <write_data>` | :doc:`write_dump <write_dump>` |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
| :doc:`write_restart <write_restart>` | | | | | |
|
|
+----------------------------------------+----------------------------------------+------------------------------------+----------------------------------------+----------------------------------------+----------------------------------------+
|
|
|
|
These are additional commands in USER packages, which can be used if
|
|
:ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+------------------------------------------+------------------------------+------------------------------+
|
|
| :doc:`dump custom/vtk <dump_custom_vtk>` | :doc:`group2ndx <group2ndx>` | :doc:`ndx2group <group2ndx>` |
|
|
+------------------------------------------+------------------------------+------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Fix styles
|
|
----------
|
|
|
|
See the :doc:`fix <fix>` command for one-line descriptions of each style
|
|
or click on the style itself for a full description. Some of the
|
|
styles have accelerated versions, which can be used if LAMMPS is built
|
|
with the :doc:`appropriate accelerated package <Section_accelerate>`.
|
|
This is indicated by additional letters in parenthesis: g = GPU, i =
|
|
USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`adapt <fix_adapt>` | :doc:`addforce <fix_addforce>` | :doc:`append/atoms <fix_append_atoms>` | :doc:`atom/swap <fix_atom_swap>` | :doc:`aveforce <fix_aveforce>` | :doc:`ave/atom <fix_ave_atom>` | :doc:`ave/chunk <fix_ave_chunk>` | :doc:`ave/correlate <fix_ave_correlate>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`ave/histo <fix_ave_histo>` | :doc:`ave/histo/weight <fix_ave_histo>` | :doc:`ave/time <fix_ave_time>` | :doc:`balance <fix_balance>` | :doc:`bond/break <fix_bond_break>` | :doc:`bond/create <fix_bond_create>` | :doc:`bond/swap <fix_bond_swap>` | :doc:`box/relax <fix_box_relax>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`deform (k) <fix_deform>` | :doc:`deposit <fix_deposit>` | :doc:`drag <fix_drag>` | :doc:`dt/reset <fix_dt_reset>` | :doc:`efield <fix_efield>` | :doc:`ehex <fix_ehex>` | :doc:`enforce2d <fix_enforce2d>` | :doc:`evaporate <fix_evaporate>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`external <fix_external>` | :doc:`freeze <fix_freeze>` | :doc:`gcmc <fix_gcmc>` | :doc:`gld <fix_gld>` | :doc:`gravity (o) <fix_gravity>` | :doc:`heat <fix_heat>` | :doc:`indent <fix_indent>` | :doc:`langevin (k) <fix_langevin>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`lineforce <fix_lineforce>` | :doc:`momentum <fix_momentum>` | :doc:`move <fix_move>` | :doc:`msst <fix_msst>` | :doc:`neb <fix_neb>` | :doc:`nph (ko) <fix_nh>` | :doc:`nphug (o) <fix_nphug>` | :doc:`nph/asphere (o) <fix_nph_asphere>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`nph/body <fix_nph_body>` | :doc:`nph/sphere (o) <fix_nph_sphere>` | :doc:`npt (kio) <fix_nh>` | :doc:`npt/asphere (o) <fix_npt_asphere>` | :doc:`npt/body <fix_npt_body>` | :doc:`npt/sphere (o) <fix_npt_sphere>` | :doc:`nve (kio) <fix_nve>` | :doc:`nve/asphere (i) <fix_nve_asphere>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` | :doc:`nve/body <fix_nve_body>` | :doc:`nve/limit <fix_nve_limit>` | :doc:`nve/line <fix_nve_line>` | :doc:`nve/noforce <fix_nve_noforce>` | :doc:`nve/sphere (o) <fix_nve_sphere>` | :doc:`nve/tri <fix_nve_tri>` | :doc:`nvt (iko) <fix_nh>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`nvt/asphere (o) <fix_nvt_asphere>` | :doc:`nvt/body <fix_nvt_body>` | :doc:`nvt/sllod (io) <fix_nvt_sllod>` | :doc:`nvt/sphere (o) <fix_nvt_sphere>` | :doc:`oneway <fix_oneway>` | :doc:`orient/bcc <fix_orient>` | :doc:`orient/fcc <fix_orient>` | :doc:`planeforce <fix_planeforce>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`poems <fix_poems>` | :doc:`pour <fix_pour>` | :doc:`press/berendsen <fix_press_berendsen>` | :doc:`print <fix_print>` | :doc:`property/atom <fix_property_atom>` | :doc:`qeq/comb (o) <fix_qeq_comb>` | :doc:`qeq/dynamic <fix_qeq>` | :doc:`qeq/fire <fix_qeq>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`qeq/point <fix_qeq>` | :doc:`qeq/shielded <fix_qeq>` | :doc:`qeq/slater <fix_qeq>` | :doc:`rattle <fix_shake>` | :doc:`reax/bonds <fix_reax_bonds>` | :doc:`recenter <fix_recenter>` | :doc:`restrain <fix_restrain>` | :doc:`rigid (o) <fix_rigid>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`rigid/nph (o) <fix_rigid>` | :doc:`rigid/npt (o) <fix_rigid>` | :doc:`rigid/nve (o) <fix_rigid>` | :doc:`rigid/nvt (o) <fix_rigid>` | :doc:`rigid/small (o) <fix_rigid>` | :doc:`rigid/small/nph <fix_rigid>` | :doc:`rigid/small/npt <fix_rigid>` | :doc:`rigid/small/nve <fix_rigid>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`rigid/small/nvt <fix_rigid>` | :doc:`setforce (k) <fix_setforce>` | :doc:`shake <fix_shake>` | :doc:`spring <fix_spring>` | :doc:`spring/chunk <fix_spring_chunk>` | :doc:`spring/rg <fix_spring_rg>` | :doc:`spring/self <fix_spring_self>` | :doc:`srd <fix_srd>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`store/force <fix_store_force>` | :doc:`store/state <fix_store_state>` | :doc:`temp/berendsen <fix_temp_berendsen>` | :doc:`temp/csld <fix_temp_csvr>` | :doc:`temp/csvr <fix_temp_csvr>` | :doc:`temp/rescale <fix_temp_rescale>` | :doc:`tfmc <fix_tfmc>` | :doc:`thermal/conductivity <fix_thermal_conductivity>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`tmd <fix_tmd>` | :doc:`ttm <fix_ttm>` | :doc:`tune/kspace <fix_tune_kspace>` | :doc:`vector <fix_vector>` | :doc:`viscosity <fix_viscosity>` | :doc:`viscous <fix_viscous>` | :doc:`wall/colloid <fix_wall>` | :doc:`wall/gran <fix_wall_gran>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
| :doc:`wall/harmonic <fix_wall>` | :doc:`wall/lj1043 <fix_wall>` | :doc:`wall/lj126 <fix_wall>` | :doc:`wall/lj93 <fix_wall>` | :doc:`wall/piston <fix_wall_piston>` | :doc:`wall/reflect (k) <fix_wall_reflect>` | :doc:`wall/region <fix_wall_region>` | :doc:`wall/srd <fix_wall_srd>` |
|
|
+------------------------------------------------------+-----------------------------------------+----------------------------------------------+------------------------------------------+------------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+
|
|
|
|
These are additional fix styles in USER packages, which can be used if
|
|
:ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`adapt/fep <fix_adapt_fep>` | :doc:`addtorque <fix_addtorque>` | :doc:`atc <fix_atc>` | :doc:`ave/correlate/long <fix_ave_correlate_long>` | :doc:`colvars <fix_colvars>` | :doc:`drude <fix_drude>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`drude/transform/direct <fix_drude_transform>` | :doc:`drude/transform/reverse <fix_drude_transform>` | :doc:`eos/cv <fix_eos_cv>` | :doc:`eos/table <fix_eos_table>` | :doc:`eos/table/rx <fix_eos_table_rx>` | :doc:`gle <fix_gle>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`imd <fix_imd>` | :doc:`ipi <fix_ipi>` | :doc:`langevin/drude <fix_langevin_drude>` | :doc:`langevin/eff <fix_langevin_eff>` | :doc:`lb/fluid <fix_lb_fluid>` | :doc:`lb/momentum <fix_lb_momentum>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`lb/pc <fix_lb_pc>` | :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` | :doc:`lb/viscous <fix_lb_viscous>` | :doc:`meso <fix_meso>` | :doc:`manifoldforce <fix_manifoldforce>` | :doc:`meso/stationary <fix_meso_stationary>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` | :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` | :doc:`nph/eff <fix_nh_eff>` | :doc:`npt/eff <fix_nh_eff>` | :doc:`nve/eff <fix_nve_eff>` | :doc:`nvt/eff <fix_nh_eff>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>` | :doc:`phonon <fix_phonon>` | :doc:`pimd <fix_pimd>` | :doc:`qbmsst <fix_qbmsst>` | :doc:`qeq/reax <fix_qeq_reax>` | :doc:`qmmm <fix_qmmm>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`qtb <fix_qtb>` | :doc:`reax/c/bonds <fix_reax_bonds>` | :doc:`reax/c/species <fix_reaxc_species>` | :doc:`rx <fix_rx>` | :doc:`saed/vtk <fix_saed_vtk>` | :doc:`shardlow <fix_shardlow>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`smd <fix_smd>` | :doc:`smd/adjust/dt <fix_smd_adjust_dt>` | :doc:`smd/integrate/tlsph <fix_smd_integrate_tlsph>` | :doc:`smd/integrate/ulsph <fix_smd_integrate_ulsph>` | :doc:`smd/move/triangulated/surface <fix_smd_move_triangulated_surface>` | :doc:`smd/setvel <fix_smd_setvel>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
| :doc:`smd/tlsph/reference/configuration <fix_smd_tlsph_reference_configuration>` | :doc:`smd/wall/surface <fix_smd_wall_surface>` | :doc:`temp/rescale/eff <fix_temp_rescale_eff>` | :doc:`ti/rs <fix_ti_rs>` | :doc:`ti/spring <fix_ti_spring>` | :doc:`ttm/mod <fix_ttm>` |
|
|
+----------------------------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Compute styles
|
|
--------------
|
|
|
|
See the :doc:`compute <compute>` command for one-line descriptions of
|
|
each style or click on the style itself for a full description. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`angle <compute_angle>` | :doc:`angle/local <compute_angle_local>` | :doc:`angmom/chunk <compute_angmom_chunk>` | :doc:`body/local <compute_body_local>` | :doc:`bond <compute_bond>` | :doc:`bond/local <compute_bond_local>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`centro/atom <compute_centro_atom>` | :doc:`chunk/atom <compute_chunk_atom>` | :doc:`cluster/atom <compute_cluster_atom>` | :doc:`cna/atom <compute_cna_atom>` | :doc:`com <compute_com>` | :doc:`com/chunk <compute_com_chunk>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`contact/atom <compute_contact_atom>` | :doc:`coord/atom <compute_coord_atom>` | :doc:`damage/atom <compute_damage_atom>` | :doc:`dihedral <compute_dihedral>` | :doc:`dihedral/local <compute_dihedral_local>` | :doc:`dilatation/atom <compute_dilatation_atom>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`dipole/chunk <compute_dipole_chunk>` | :doc:`displace/atom <compute_displace_atom>` | :doc:`erotate/asphere <compute_erotate_asphere>` | :doc:`erotate/rigid <compute_erotate_rigid>` | :doc:`erotate/sphere <compute_erotate_sphere>` | :doc:`erotate/sphere/atom <compute_erotate_sphere_atom>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`event/displace <compute_event_displace>` | :doc:`group/group <compute_group_group>` | :doc:`gyration <compute_gyration>` | :doc:`gyration/chunk <compute_gyration_chunk>` | :doc:`heat/flux <compute_heat_flux>` | :doc:`hexorder/atom <compute_hexorder_atom>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`improper <compute_improper>` | :doc:`improper/local <compute_improper_local>` | :doc:`inertia/chunk <compute_inertia_chunk>` | :doc:`ke <compute_ke>` | :doc:`ke/atom <compute_ke_atom>` | :doc:`ke/rigid <compute_ke_rigid>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`msd <compute_msd>` | :doc:`msd/chunk <compute_msd_chunk>` | :doc:`msd/nongauss <compute_msd_nongauss>` | :doc:`omega/chunk <compute_omega_chunk>` | :doc:`orientorder/atom <compute_orientorder_atom>` | :doc:`pair <compute_pair>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`pair/local <compute_pair_local>` | :doc:`pe <compute_pe>` | :doc:`pe/atom <compute_pe_atom>` | :doc:`plasticity/atom <compute_plasticity_atom>` | :doc:`pressure <compute_pressure>` | :doc:`property/atom <compute_property_atom>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`property/local <compute_property_local>` | :doc:`property/chunk <compute_property_chunk>` | :doc:`rdf <compute_rdf>` | :doc:`reduce <compute_reduce>` | :doc:`reduce/region <compute_reduce>` | :doc:`rigid/local <compute_rigid_local>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`slice <compute_slice>` | :doc:`sna/atom <compute_sna_atom>` | :doc:`snad/atom <compute_sna_atom>` | :doc:`snav/atom <compute_sna_atom>` | :doc:`stress/atom <compute_stress_atom>` | :doc:`temp (k) <compute_temp>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`temp/asphere <compute_temp_asphere>` | :doc:`temp/body <compute_temp_body>` | :doc:`temp/chunk <compute_temp_chunk>` | :doc:`temp/com <compute_temp_com>` | :doc:`temp/deform <compute_temp_deform>` | :doc:`temp/partial <compute_temp_partial>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`temp/profile <compute_temp_profile>` | :doc:`temp/ramp <compute_temp_ramp>` | :doc:`temp/region <compute_temp_region>` | :doc:`temp/sphere <compute_temp_sphere>` | :doc:`ti <compute_ti>` | :doc:`torque/chunk <compute_torque_chunk>` |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
| :doc:`vacf <compute_vacf>` | :doc:`vcm/chunk <compute_vcm_chunk>` | :doc:`voronoi/atom <compute_voronoi_atom>` | | | |
|
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
|
|
|
These are additional compute styles in USER packages, which can be
|
|
used if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`ackland/atom <compute_ackland_atom>` | :doc:`basal/atom <compute_basal_atom>` | :doc:`dpd <compute_dpd>` | :doc:`dpd/atom <compute_dpd_atom>` | :doc:`fep <compute_fep>` | :doc:`force/tally <compute_tally>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`heat/flux/tally <compute_tally>` | :doc:`ke/eff <compute_ke_eff>` | :doc:`ke/atom/eff <compute_ke_atom_eff>` | :doc:`meso/e/atom <compute_meso_e_atom>` | :doc:`meso/rho/atom <compute_meso_rho_atom>` | :doc:`meso/t/atom <compute_meso_t_atom>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`pe/tally <compute_tally>` | :doc:`pe/mol/tally <compute_tally>` | :doc:`saed <compute_saed>` | :doc:`smd/contact/radius <compute_smd_contact_radius>` | :doc:`smd/damage <compute_smd_damage>` | :doc:`smd/hourglass/error <compute_smd_hourglass_error>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`smd/internal/energy <compute_smd_internal_energy>` | :doc:`smd/plastic/strain <compute_smd_plastic_strain>` | :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>` | :doc:`smd/rho <compute_smd_rho>` | :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>` | :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` | :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` | :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` | :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` | :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>` | :doc:`smd/triangle/mesh/vertices <compute_smd_triangle_mesh_vertices>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` | :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` | :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` | :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` | :doc:`smd/vol <compute_smd_vol>` | :doc:`stress/tally <compute_tally>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
| :doc:`temp/drude <compute_temp_drude>` | :doc:`temp/eff <compute_temp_eff>` | :doc:`temp/deform/eff <compute_temp_deform_eff>` | :doc:`temp/region/eff <compute_temp_region_eff>` | :doc:`temp/rotate <compute_temp_rotate>` | :doc:`xrd <compute_xrd>` |
|
|
+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+------------------------------------------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Pair_style potentials
|
|
---------------------
|
|
|
|
See the :doc:`pair_style <pair_style>` command for an overview of pair
|
|
potentials. Click on the style itself for a full description. Many
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`none <pair_none>` | :doc:`zero <pair_zero>` | :doc:`hybrid <pair_hybrid>` | :doc:`hybrid/overlay <pair_hybrid>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`adp (o) <pair_adp>` | :doc:`airebo (o) <pair_airebo>` | :doc:`airebo/morse (o) <pair_airebo>` | :doc:`beck (go) <pair_beck>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`body <pair_body>` | :doc:`bop <pair_bop>` | :doc:`born (go) <pair_born>` | :doc:`born/coul/long (go) <pair_born>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`born/coul/long/cs <pair_born>` | :doc:`born/coul/msm (o) <pair_born>` | :doc:`born/coul/wolf (go) <pair_born>` | :doc:`brownian (o) <pair_brownian>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`brownian/poly (o) <pair_brownian>` | :doc:`buck (gkio) <pair_buck>` | :doc:`buck/coul/cut (gkio) <pair_buck>` | :doc:`buck/coul/long (gkio) <pair_buck>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`buck/coul/long/cs <pair_buck>` | :doc:`buck/coul/msm (o) <pair_buck>` | :doc:`buck/long/coul/long (o) <pair_buck_long>` | :doc:`colloid (go) <pair_colloid>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`comb (o) <pair_comb>` | :doc:`comb3 <pair_comb>` | :doc:`coul/cut (gko) <pair_coul>` | :doc:`coul/debye (gko) <pair_coul>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`coul/dsf (gko) <pair_coul>` | :doc:`coul/long (gko) <pair_coul>` | :doc:`coul/long/cs <pair_coul>` | :doc:`coul/msm <pair_coul>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`coul/streitz <pair_coul>` | :doc:`coul/wolf (ko) <pair_coul>` | :doc:`dpd (o) <pair_dpd>` | :doc:`dpd/tstat (o) <pair_dpd>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`dsmc <pair_dsmc>` | :doc:`eam (gkot) <pair_eam>` | :doc:`eam/alloy (gkot) <pair_eam>` | :doc:`eam/fs (gkot) <pair_eam>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`eim (o) <pair_eim>` | :doc:`gauss (go) <pair_gauss>` | :doc:`gayberne (gio) <pair_gayberne>` | :doc:`gran/hertz/history (o) <pair_gran>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`gran/hooke (o) <pair_gran>` | :doc:`gran/hooke/history (o) <pair_gran>` | :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>` | :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`kim <pair_kim>` | :doc:`lcbop <pair_lcbop>` | :doc:`line/lj <pair_line_lj>` | :doc:`lj/charmm/coul/charmm (ko) <pair_charmm>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>` | :doc:`lj/charmm/coul/long (giko) <pair_charmm>` | :doc:`lj/charmm/coul/msm <pair_charmm>` | :doc:`lj/class2 (gko) <pair_class2>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/class2/coul/cut (ko) <pair_class2>` | :doc:`lj/class2/coul/long (gko) <pair_class2>` | :doc:`lj/cubic (go) <pair_lj_cubic>` | :doc:`lj/cut (gikot) <pair_lj>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/cut/coul/cut (gko) <pair_lj>` | :doc:`lj/cut/coul/debye (gko) <pair_lj>` | :doc:`lj/cut/coul/dsf (gko) <pair_lj>` | :doc:`lj/cut/coul/long (gikot) <pair_lj>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/cut/coul/long/cs <pair_lj>` | :doc:`lj/cut/coul/msm (go) <pair_lj>` | :doc:`lj/cut/dipole/cut (go) <pair_dipole>` | :doc:`lj/cut/dipole/long <pair_dipole>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/cut/tip4p/cut (o) <pair_lj>` | :doc:`lj/cut/tip4p/long (ot) <pair_lj>` | :doc:`lj/expand (gko) <pair_lj_expand>` | :doc:`lj/gromacs (gko) <pair_gromacs>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/gromacs/coul/gromacs (ko) <pair_gromacs>` | :doc:`lj/long/coul/long (o) <pair_lj_long>` | :doc:`lj/long/dipole/long <pair_dipole>` | :doc:`lj/long/tip4p/long <pair_lj_long>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lj/smooth (o) <pair_lj_smooth>` | :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>` | :doc:`lj96/cut (go) <pair_lj96>` | :doc:`lubricate (o) <pair_lubricate>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`lubricate/poly (o) <pair_lubricate>` | :doc:`lubricateU <pair_lubricateU>` | :doc:`lubricateU/poly <pair_lubricateU>` | :doc:`meam (o) <pair_meam>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`mie/cut (o) <pair_mie>` | :doc:`morse (got) <pair_morse>` | :doc:`nb3b/harmonic (o) <pair_nb3b_harmonic>` | :doc:`nm/cut (o) <pair_nm>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`nm/cut/coul/cut (o) <pair_nm>` | :doc:`nm/cut/coul/long (o) <pair_nm>` | :doc:`peri/eps <pair_peri>` | :doc:`peri/lps (o) <pair_peri>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`peri/pmb (o) <pair_peri>` | :doc:`peri/ves <pair_peri>` | :doc:`polymorphic <pair_polymorphic>` | :doc:`reax <pair_reax>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`rebo (o) <pair_airebo>` | :doc:`resquared (go) <pair_resquared>` | :doc:`snap <pair_snap>` | :doc:`soft (go) <pair_soft>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`sw (gkio) <pair_sw>` | :doc:`table (gko) <pair_table>` | :doc:`tersoff (gkio) <pair_tersoff>` | :doc:`tersoff/mod (gko) <pair_tersoff_mod>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>` | :doc:`tip4p/cut (o) <pair_coul>` | :doc:`tip4p/long (o) <pair_coul>` | :doc:`tri/lj <pair_tri_lj>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
| :doc:`vashishta (o) <pair_vashishta>` | :doc:`yukawa (go) <pair_yukawa>` | :doc:`yukawa/colloid (go) <pair_yukawa_colloid>` | :doc:`zbl (go) <pair_zbl>` |
|
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
|
|
|
These are additional pair styles in USER packages, which can be used
|
|
if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`awpmd/cut <pair_awpmd>` | :doc:`buck/mdf <pair_mdf>` | :doc:`coul/cut/soft (o) <pair_lj_soft>` | :doc:`coul/diel (o) <pair_coul_diel>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`coul/long/soft (o) <pair_lj_soft>` | :doc:`dpd/fdt <pair_dpd_fdt>` | :doc:`dpd/fdt/energy <pair_dpd_fdt>` | :doc:`eam/cd (o) <pair_eam>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`edip (o) <pair_edip>` | :doc:`eff/cut <pair_eff>` | :doc:`exp6/rx <pair_exp6_rx>` | :doc:`gauss/cut <pair_gauss>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`lennard/mdf <pair_mdf>` | :doc:`list <pair_list>` | :doc:`lj/charmm/coul/long/soft (o) <pair_charmm>` | :doc:`lj/cut/coul/cut/soft (o) <pair_lj_soft>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`lj/cut/coul/long/soft (o) <pair_lj_soft>` | :doc:`lj/cut/dipole/sf (go) <pair_dipole>` | :doc:`lj/cut/soft (o) <pair_lj_soft>` | :doc:`lj/cut/thole/long (o) <pair_thole>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`lj/cut/tip4p/long/soft (o) <pair_lj_soft>` | :doc:`lj/mdf <pair_mdf>` | :doc:`lj/sdk (gko) <pair_sdk>` | :doc:`lj/sdk/coul/long (go) <pair_sdk>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`lj/sdk/coul/msm (o) <pair_sdk>` | :doc:`lj/sf (o) <pair_lj_sf>` | :doc:`meam/spline <pair_meam_spline>` | :doc:`meam/sw/spline <pair_meam_sw_spline>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`mgpt <pair_mgpt>` | :doc:`morse/smooth/linear <pair_morse>` | :doc:`morse/soft <pair_morse>` | :doc:`multi/lucy <pair_multi_lucy>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`multi/lucy/rx <pair_multi_lucy_rx>` | :doc:`quip <pair_quip>` | :doc:`reax/c <pair_reax_c>` | :doc:`smd/hertz <pair_smd_hertz>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`smd/tlsph <pair_smd_tlsph>` | :doc:`smd/triangulated/surface <pair_smd_triangulated_surface>` | :doc:`smd/ulsph <pair_smd_ulsph>` | :doc:`smtbq <pair_smtbq>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`sph/heatconduction <pair_sph_heatconduction>` | :doc:`sph/idealgas <pair_sph_idealgas>` | :doc:`sph/lj <pair_sph_lj>` | :doc:`sph/rhosum <pair_sph_rhosum>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`sph/taitwater <pair_sph_taitwater>` | :doc:`sph/taitwater/morris <pair_sph_taitwater_morris>` | :doc:`srp <pair_srp>` | :doc:`table/rx <pair_table_rx>` |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
| :doc:`tersoff/table (o) <pair_tersoff>` | :doc:`thole <pair_thole>` | :doc:`tip4p/long/soft (o) <pair_lj_soft>` | |
|
|
+-----------------------------------------------------+-----------------------------------------------------------------+---------------------------------------------------+------------------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Bond_style potentials
|
|
---------------------
|
|
|
|
See the :doc:`bond_style <bond_style>` command for an overview of bond
|
|
potentials. Click on the style itself for a full description. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.
|
|
|
|
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
|
| :doc:`none <bond_none>` | :doc:`zero <bond_zero>` | :doc:`hybrid <bond_hybrid>` | :doc:`class2 (o) <bond_class2>` |
|
|
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
|
| :doc:`fene (iko) <bond_fene>` | :doc:`fene/expand (o) <bond_fene_expand>` | :doc:`harmonic (ko) <bond_harmonic>` | :doc:`morse (o) <bond_morse>` |
|
|
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
|
| :doc:`nonlinear (o) <bond_nonlinear>` | :doc:`quartic (o) <bond_quartic>` | :doc:`table (o) <bond_table>` | |
|
|
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
|
|
|
These are additional bond styles in USER packages, which can be used
|
|
if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+-------------------------------------------------+---------------------------------------------------------+
|
|
| :doc:`harmonic/shift (o) <bond_harmonic_shift>` | :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>` |
|
|
+-------------------------------------------------+---------------------------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Angle_style potentials
|
|
----------------------
|
|
|
|
See the :doc:`angle_style <angle_style>` command for an overview of
|
|
angle potentials. Click on the style itself for a full description.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.
|
|
|
|
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
|
| :doc:`none <angle_none>` | :doc:`zero <angle_zero>` | :doc:`hybrid <angle_hybrid>` | :doc:`charmm (ko) <angle_charmm>` |
|
|
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
|
| :doc:`class2 (o) <angle_class2>` | :doc:`cosine (o) <angle_cosine>` | :doc:`cosine/delta (o) <angle_cosine_delta>` | :doc:`cosine/periodic (o) <angle_cosine_periodic>` |
|
|
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
|
| :doc:`cosine/squared (o) <angle_cosine_squared>` | :doc:`harmonic (iko) <angle_harmonic>` | :doc:`table (o) <angle_table>` | |
|
|
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
|
|
|
These are additional angle styles in USER packages, which can be used
|
|
if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+--------------------------------------------------+------------------------------------------------------+----------------------------------+------------------------------------+
|
|
| :doc:`cosine/shift (o) <angle_cosine_shift>` | :doc:`cosine/shift/exp (o) <angle_cosine_shift_exp>` | :doc:`dipole (o) <angle_dipole>` | :doc:`fourier (o) <angle_fourier>` |
|
|
+--------------------------------------------------+------------------------------------------------------+----------------------------------+------------------------------------+
|
|
| :doc:`fourier/simple (o) <angle_fourier_simple>` | :doc:`quartic (o) <angle_quartic>` | :doc:`sdk <angle_sdk>` | |
|
|
+--------------------------------------------------+------------------------------------------------------+----------------------------------+------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Dihedral_style potentials
|
|
-------------------------
|
|
|
|
See the :doc:`dihedral_style <dihedral_style>` command for an overview
|
|
of dihedral potentials. Click on the style itself for a full
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.
|
|
|
|
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
|
| :doc:`none <dihedral_none>` | :doc:`zero <dihedral_zero>` | :doc:`hybrid <dihedral_hybrid>` | :doc:`charmm (ko) <dihedral_charmm>` |
|
|
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
|
| :doc:`class2 (o) <dihedral_class2>` | :doc:`harmonic (io) <dihedral_harmonic>` | :doc:`helix (o) <dihedral_helix>` | :doc:`multi/harmonic (o) <dihedral_multi_harmonic>` |
|
|
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
|
| :doc:`opls (iko) <dihedral_opls>` | | | |
|
|
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
|
|
|
These are additional dihedral styles in USER packages, which can be
|
|
used if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+---------------------------------------------------------+---------------------------------------+-------------------------------------------+-------------------------------------------+
|
|
| :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>` | :doc:`fourier (o) <dihedral_fourier>` | :doc:`nharmonic (o) <dihedral_nharmonic>` | :doc:`quadratic (o) <dihedral_quadratic>` |
|
|
+---------------------------------------------------------+---------------------------------------+-------------------------------------------+-------------------------------------------+
|
|
| :doc:`table (o) <dihedral_table>` | | | |
|
|
+---------------------------------------------------------+---------------------------------------+-------------------------------------------+-------------------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Improper_style potentials
|
|
-------------------------
|
|
|
|
See the :doc:`improper_style <improper_style>` command for an overview
|
|
of improper potentials. Click on the style itself for a full
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.
|
|
|
|
+----------------------------------+------------------------------------------+-----------------------------------------+-------------------------------------+
|
|
| :doc:`none <improper_none>` | :doc:`zero <improper_zero>` | :doc:`hybrid <improper_hybrid>` | :doc:`class2 (o) <improper_class2>` |
|
|
+----------------------------------+------------------------------------------+-----------------------------------------+-------------------------------------+
|
|
| :doc:`cvff (io) <improper_cvff>` | :doc:`harmonic (ko) <improper_harmonic>` | :doc:`umbrella (o) <improper_umbrella>` | |
|
|
+----------------------------------+------------------------------------------+-----------------------------------------+-------------------------------------+
|
|
|
|
These are additional improper styles in USER packages, which can be
|
|
used if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
|
|
|
+-----------------------------------+-------------------------------------+---------------------------------------+---------------------------------+
|
|
| :doc:`cossq (o) <improper_cossq>` | :doc:`distance <improper_distance>` | :doc:`fourier (o) <improper_fourier>` | :doc:`ring (o) <improper_ring>` |
|
|
+-----------------------------------+-------------------------------------+---------------------------------------+---------------------------------+
|
|
|
|
|
|
----------
|
|
|
|
|
|
Kspace solvers
|
|
--------------
|
|
|
|
See the :doc:`kspace_style <kspace_style>` command for an overview of
|
|
Kspace solvers. Click on the style itself for a full description.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.
|
|
|
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
|
| :doc:`ewald (o) <kspace_style>` | :doc:`ewald/disp <kspace_style>` | :doc:`msm (o) <kspace_style>` | :doc:`msm/cg (o) <kspace_style>` |
|
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
|
| :doc:`pppm (go) <kspace_style>` | :doc:`pppm/cg (o) <kspace_style>` | :doc:`pppm/disp <kspace_style>` | :doc:`pppm/disp/tip4p <kspace_style>` |
|
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
|
| :doc:`pppm/stagger <kspace_style>` | :doc:`pppm/tip4p (o) <kspace_style>` | | |
|
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|