docs: update commands section
This commit is contained in:
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.. only:: html
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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@ -12,12 +14,14 @@
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`Dump styles <Commands_dump>`
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* :doc:`Dump styles <Commands_dump>`
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.. raw:: latex
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\clearpage
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General commands
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General commands
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================
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================
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An alphabetic list of general LAMMPS commands. Note that style
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An alphabetic list of general LAMMPS commands.
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commands with many variants, can be more easily accessed via the small
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table above.
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.. table_from_list::
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.. table_from_list::
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:columns: 5
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:columns: 5
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.. only:: html
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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@ -14,8 +16,8 @@
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.. _bond:
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.. _bond:
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Bond_style potentials
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Bonds styles
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=====================
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============
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All LAMMPS :doc:`bond_style <bond_style>` commands. Some styles have
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All LAMMPS :doc:`bond_style <bond_style>` commands. Some styles have
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accelerated versions. This is indicated by additional letters in
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accelerated versions. This is indicated by additional letters in
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@ -60,8 +62,8 @@ OPT.
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.. _angle:
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.. _angle:
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Angle_style potentials
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Angle styles
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======================
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============
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All LAMMPS :doc:`angle_style <angle_style>` commands. Some styles have
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All LAMMPS :doc:`angle_style <angle_style>` commands. Some styles have
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accelerated versions. This is indicated by additional letters in
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accelerated versions. This is indicated by additional letters in
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@ -106,8 +108,8 @@ OPT.
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.. _dihedral:
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.. _dihedral:
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Dihedral_style potentials
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Dihedral styles
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=========================
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===============
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All LAMMPS :doc:`dihedral_style <dihedral_style>` commands. Some styles
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All LAMMPS :doc:`dihedral_style <dihedral_style>` commands. Some styles
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have accelerated versions. This is indicated by additional letters in
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have accelerated versions. This is indicated by additional letters in
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@ -144,8 +146,8 @@ OPT.
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.. _improper:
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.. _improper:
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Improper_style potentials
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Improper styles
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=========================
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===============
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All LAMMPS :doc:`improper_style <improper_style>` commands. Some styles
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All LAMMPS :doc:`improper_style <improper_style>` commands. Some styles
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have accelerated versions. This is indicated by additional letters in
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have accelerated versions. This is indicated by additional letters in
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@ -1,3 +1,7 @@
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.. raw:: latex
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\clearpage
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Commands by category
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Commands by category
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====================
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====================
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@ -6,8 +10,8 @@ This page lists most of the LAMMPS commands, grouped by category. The
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alphabetically. Style options for entries like fix, compute, pair etc.
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alphabetically. Style options for entries like fix, compute, pair etc.
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have their own pages where they are listed alphabetically.
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have their own pages where they are listed alphabetically.
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Initialization:
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Initialization
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------------------------------
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--------------
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.. table_from_list::
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.. table_from_list::
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:columns: 5
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:columns: 5
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@ -18,8 +22,8 @@ Initialization:
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* :doc:`suffix <suffix>`
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* :doc:`suffix <suffix>`
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* :doc:`units <units>`
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* :doc:`units <units>`
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Setup simulation box:
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Setup simulation box
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------------------------------
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--------------------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -31,8 +35,8 @@ Setup simulation box:
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* :doc:`lattice <lattice>`
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* :doc:`lattice <lattice>`
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* :doc:`region <region>`
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* :doc:`region <region>`
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Setup atoms:
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Setup atoms
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------------------------------
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-----------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -55,8 +59,8 @@ Setup atoms:
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* :doc:`set <set>`
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* :doc:`set <set>`
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* :doc:`velocity <velocity>`
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* :doc:`velocity <velocity>`
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Force fields:
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Force fields
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------------------------------
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------------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -79,8 +83,8 @@ Force fields:
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* :doc:`pair_write <pair_write>`
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* :doc:`pair_write <pair_write>`
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* :doc:`special_bonds <special_bonds>`
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* :doc:`special_bonds <special_bonds>`
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Settings:
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Settings
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------------------------------
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--------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -98,8 +102,8 @@ Settings:
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* :doc:`timer <timer>`
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* :doc:`timer <timer>`
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* :doc:`timestep <timestep>`
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* :doc:`timestep <timestep>`
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Operations within timestepping (fixes) and diagnostics (computes):
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Operations within timestepping (fixes) and diagnostics (computes)
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------------------------------------------------------------------------------------------
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-----------------------------------------------------------------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -111,8 +115,8 @@ Operations within timestepping (fixes) and diagnostics (computes):
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* :doc:`uncompute <uncompute>`
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* :doc:`uncompute <uncompute>`
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* :doc:`unfix <unfix>`
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* :doc:`unfix <unfix>`
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Output:
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Output
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------------------------------
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------
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 4
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@ -131,8 +135,8 @@ Output:
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* :doc:`write_dump <write_dump>`
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* :doc:`write_dump <write_dump>`
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* :doc:`write_restart <write_restart>`
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* :doc:`write_restart <write_restart>`
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Actions:
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Actions
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------------------------------
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-------
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.. table_from_list::
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.. table_from_list::
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:columns: 6
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:columns: 6
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@ -146,8 +150,8 @@ Actions:
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* :doc:`tad <tad>`
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* :doc:`tad <tad>`
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* :doc:`temper <temper>`
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* :doc:`temper <temper>`
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Input script control:
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Input script control
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------------------------------
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--------------------
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.. table_from_list::
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.. table_from_list::
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:columns: 7
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:columns: 7
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@ -1,3 +1,5 @@
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.. only:: html
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`Dump styles <Commands_dump>`
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* :doc:`Dump styles <Commands_dump>`
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Compute commands
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Compute styles
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================
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==============
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An alphabetic list of all LAMMPS :doc:`compute <compute>` commands.
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An alphabetic list of all LAMMPS :doc:`compute <compute>` commands.
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Some styles have accelerated versions. This is indicated by
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Some styles have accelerated versions. This is indicated by
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@ -21,7 +23,7 @@ additional letters in parenthesis: g = GPU, i = INTEL, k =
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KOKKOS, o = OPENMP, t = OPT.
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KOKKOS, o = OPENMP, t = OPT.
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.. table_from_list::
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.. table_from_list::
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:columns: 5
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:columns: 4
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* :doc:`ackland/atom <compute_ackland_atom>`
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* :doc:`ackland/atom <compute_ackland_atom>`
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* :doc:`adf <compute_adf>`
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* :doc:`adf <compute_adf>`
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@ -1,3 +1,5 @@
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.. only:: html
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`Dump styles <Commands_dump>`
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* :doc:`Dump styles <Commands_dump>`
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Dump commands
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Dump styles
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=============
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===========
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An alphabetic list of all LAMMPS :doc:`dump <dump>` commands.
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An alphabetic list of all LAMMPS :doc:`dump <dump>` commands.
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@ -1,3 +1,5 @@
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.. only:: html
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`KSpace styles <Commands_kspace>`
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* :doc:`Dump styles <Commands_dump>`
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* :doc:`Dump styles <Commands_dump>`
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Fix commands
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Fix styles
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============
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==========
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An alphabetic list of all LAMMPS :doc:`fix <fix>` commands. Some styles
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An alphabetic list of all LAMMPS :doc:`fix <fix>` commands. Some styles
|
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have accelerated versions. This is indicated by additional letters in
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have accelerated versions. This is indicated by additional letters in
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@ -21,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t =
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OPT.
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OPT.
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.. table_from_list::
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.. table_from_list::
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:columns: 5
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:columns: 4
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* :doc:`accelerate/cos <fix_accelerate_cos>`
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* :doc:`accelerate/cos <fix_accelerate_cos>`
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* :doc:`acks2/reaxff (k) <fix_acks2_reaxff>`
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* :doc:`acks2/reaxff (k) <fix_acks2_reaxff>`
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@ -10,14 +10,14 @@ for any commands that may be processed later. Commands may set an
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internal variable, read in a file, or run a simulation. These actions
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internal variable, read in a file, or run a simulation. These actions
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can be grouped into three categories:
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can be grouped into three categories:
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a) commands that change a global setting (examples: timestep, newton,
|
a) commands that change a global setting (examples: :doc:`timestep <timestep>`, :doc:`newton <newton>`,
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echo, log, thermo, restart),
|
:doc:`echo <echo>`, :doc:`log <log>`, :doc:`thermo <thermo>`, :doc:`restart <restart>`),
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b) commands that add, modify, remove, or replace "styles" that are
|
b) commands that add, modify, remove, or replace "styles" that are
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executed during a "run" (examples: pair_style, fix, compute, dump,
|
executed during a "run" (examples: :doc:`pair_style <pair_style>`, :doc:`fix <fix>`, :doc:`compute <compute>`, :doc:`dump <dump>`,
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thermo_style, pair_modify), and
|
:doc:`thermo_style <thermo_style>`, :doc:`pair_modify <pair_modify>`), and
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c) commands that execute a "run" or perform some other computation or
|
c) commands that execute a "run" or perform some other computation or
|
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operation (examples: print, run, minimize, temper, write_dump, rerun,
|
operation (examples: :doc:`print <print>`, :doc:`run <run>`, :doc:`minimize <minimize>`, :doc:`temper <temper>`, :doc:`write_dump <write_dump>`, :doc:`rerun <rerun>`,
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read_data, read_restart)
|
:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`)
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|
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Commands in category a) have default settings, which means you only
|
Commands in category a) have default settings, which means you only
|
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need to use the command if you wish to change the defaults.
|
need to use the command if you wish to change the defaults.
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@ -61,7 +61,7 @@ between commands in the c) category. The following rules apply:
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<read_data>` command initializes the system by setting up the
|
<read_data>` command initializes the system by setting up the
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simulation box and assigning atoms to processors. If default values
|
simulation box and assigning atoms to processors. If default values
|
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are not desired, the :doc:`processors <processors>` and
|
are not desired, the :doc:`processors <processors>` and
|
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:doc:`boundary <boundary>` commands need to be used before read_data
|
:doc:`boundary <boundary>` commands need to be used before ``read_data``
|
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to tell LAMMPS how to map processors to the simulation box.
|
to tell LAMMPS how to map processors to the simulation box.
|
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|
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Many input script errors are detected by LAMMPS and an ERROR or
|
Many input script errors are detected by LAMMPS and an ERROR or
|
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@ -70,6 +70,6 @@ more information on what errors mean. The documentation for each
|
|||||||
command lists restrictions on how the command can be used.
|
command lists restrictions on how the command can be used.
|
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|
|
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You can use the :ref:`-skiprun <skiprun>` command line flag
|
You can use the :ref:`-skiprun <skiprun>` command line flag
|
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to have LAMMPS skip the execution of any "run", "minimize", or similar
|
to have LAMMPS skip the execution of any ``run``, ``minimize``, or similar
|
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commands to check the entire input for correct syntax to avoid crashes
|
commands to check the entire input for correct syntax to avoid crashes
|
||||||
on typos or syntax errors in long runs.
|
on typos or syntax errors in long runs.
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@ -1,3 +1,5 @@
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.. only:: html
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||||||
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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@ -12,8 +14,8 @@
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* :doc:`KSpace styles <Commands_kspace>`
|
* :doc:`KSpace styles <Commands_kspace>`
|
||||||
* :doc:`Dump styles <Commands_dump>`
|
* :doc:`Dump styles <Commands_dump>`
|
||||||
|
|
||||||
KSpace solvers
|
KSpace styles
|
||||||
==============
|
=============
|
||||||
|
|
||||||
All LAMMPS :doc:`kspace_style <kspace_style>` solvers. Some styles have
|
All LAMMPS :doc:`kspace_style <kspace_style>` solvers. Some styles have
|
||||||
accelerated versions. This is indicated by additional letters in
|
accelerated versions. This is indicated by additional letters in
|
||||||
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@ -1,3 +1,5 @@
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|
.. only:: html
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|
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.. table_from_list::
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.. table_from_list::
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:columns: 3
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:columns: 3
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|
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@ -12,8 +14,8 @@
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* :doc:`KSpace styles <Commands_kspace>`
|
* :doc:`KSpace styles <Commands_kspace>`
|
||||||
* :doc:`Dump styles <Commands_dump>`
|
* :doc:`Dump styles <Commands_dump>`
|
||||||
|
|
||||||
Pair_style potentials
|
Pair styles
|
||||||
======================
|
===========
|
||||||
|
|
||||||
All LAMMPS :doc:`pair_style <pair_style>` commands. Some styles have
|
All LAMMPS :doc:`pair_style <pair_style>` commands. Some styles have
|
||||||
accelerated versions. This is indicated by additional letters in
|
accelerated versions. This is indicated by additional letters in
|
||||||
@ -21,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t =
|
|||||||
OPT.
|
OPT.
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|
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.. table_from_list::
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.. table_from_list::
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:columns: 4
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:columns: 3
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|
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* :doc:`none <pair_none>`
|
* :doc:`none <pair_none>`
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* :doc:`zero <pair_zero>`
|
* :doc:`zero <pair_zero>`
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||||||
@ -35,10 +37,6 @@ OPT.
|
|||||||
*
|
*
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||||||
*
|
*
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||||||
*
|
*
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||||||
*
|
|
||||||
*
|
|
||||||
*
|
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||||||
*
|
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||||||
* :doc:`adp (ko) <pair_adp>`
|
* :doc:`adp (ko) <pair_adp>`
|
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* :doc:`agni (o) <pair_agni>`
|
* :doc:`agni (o) <pair_agni>`
|
||||||
* :doc:`aip/water/2dm (t) <pair_aip_water_2dm>`
|
* :doc:`aip/water/2dm (t) <pair_aip_water_2dm>`
|
||||||
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|||||||
@ -42,8 +42,8 @@ LAMMPS:
|
|||||||
If the $ is followed by text in curly brackets '{}', then the
|
If the $ is followed by text in curly brackets '{}', then the
|
||||||
variable name is the text inside the curly brackets. If no curly
|
variable name is the text inside the curly brackets. If no curly
|
||||||
brackets follow the $, then the variable name is the single character
|
brackets follow the $, then the variable name is the single character
|
||||||
immediately following the $. Thus ${myTemp} and $x refer to variables
|
immediately following the $. Thus ``${myTemp}`` and ``$x`` refer to variables
|
||||||
named "myTemp" and "x", while "$xx" will be interpreted as a variable
|
named "myTemp" and "x", while ``$xx`` will be interpreted as a variable
|
||||||
named "x" followed by an "x" character.
|
named "x" followed by an "x" character.
|
||||||
|
|
||||||
How the variable is converted to a text string depends on what style
|
How the variable is converted to a text string depends on what style
|
||||||
@ -79,10 +79,10 @@ LAMMPS:
|
|||||||
|
|
||||||
Additionally, the entire "immediate" variable expression may be
|
Additionally, the entire "immediate" variable expression may be
|
||||||
followed by a colon, followed by a C-style format string,
|
followed by a colon, followed by a C-style format string,
|
||||||
e.g. ":%f" or ":%.10g". The format string must be appropriate for
|
e.g. ``:%f`` or ``:%.10g``. The format string must be appropriate for
|
||||||
a double-precision floating-point value. The format string is used
|
a double-precision floating-point value. The format string is used
|
||||||
to output the result of the variable expression evaluation. If a
|
to output the result of the variable expression evaluation. If a
|
||||||
format string is not specified, a high-precision "%.20g" is used as
|
format string is not specified, a high-precision ``%.20g`` is used as
|
||||||
the default format.
|
the default format.
|
||||||
|
|
||||||
This can be useful for formatting print output to a desired precision:
|
This can be useful for formatting print output to a desired precision:
|
||||||
@ -101,8 +101,8 @@ LAMMPS:
|
|||||||
variable b2 equal 4
|
variable b2 equal 4
|
||||||
print "B2 = ${b$a}"
|
print "B2 = ${b$a}"
|
||||||
|
|
||||||
Nor can you specify an expression like "$($x-1.0)" for an immediate
|
Nor can you specify an expression like ``$($x-1.0)`` for an immediate
|
||||||
variable, but you could use $(v_x-1.0), since the latter is valid
|
variable, but you could use ``$(v_x-1.0)``, since the latter is valid
|
||||||
syntax for an :doc:`equal-style variable <variable>`.
|
syntax for an :doc:`equal-style variable <variable>`.
|
||||||
|
|
||||||
See the :doc:`variable <variable>` command for more details of how
|
See the :doc:`variable <variable>` command for more details of how
|
||||||
|
|||||||
@ -35,35 +35,35 @@ you **must** build LAMMPS from the source code.
|
|||||||
|
|
||||||
These are the files and subdirectories in the LAMMPS distribution:
|
These are the files and subdirectories in the LAMMPS distribution:
|
||||||
|
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| README | Short description of the LAMMPS package |
|
| ``README`` | Short description of the LAMMPS package |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| LICENSE | GNU General Public License (GPL) |
|
| ``LICENSE`` | GNU General Public License (GPL) |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| SECURITY.md| Security policy for the LAMMPS package |
|
| ``SECURITY.md`` | Security policy for the LAMMPS package |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| bench | benchmark inputs |
|
| ``bench`` | benchmark inputs |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| cmake | CMake build files |
|
| ``cmake`` | CMake build files |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| doc | documentation and tools to build the manual |
|
| ``doc`` | documentation and tools to build the manual |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| examples | example input files |
|
| ``examples`` | example input files |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| fortran | Fortran module for LAMMPS library interface |
|
| ``fortran`` | Fortran module for LAMMPS library interface |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| lib | additional provided or external libraries |
|
| ``lib`` | additional provided or external libraries |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| potentials | selected interatomic potential files |
|
| ``potentials`` | selected interatomic potential files |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| python | Python module for LAMMPS library interface |
|
| ``python`` | Python module for LAMMPS library interface |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| src | LAMMPS source files |
|
| ``src`` | LAMMPS source files |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| tools | pre- and post-processing tools |
|
| ``tools`` | pre- and post-processing tools |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
| unittest | source code and inputs for testing LAMMPS |
|
| ``unittest`` | source code and inputs for testing LAMMPS |
|
||||||
+------------+---------------------------------------------+
|
+-----------------+---------------------------------------------+
|
||||||
|
|
||||||
You will have all of these if you downloaded the LAMMPS source code.
|
You will have all of these if you downloaded the LAMMPS source code.
|
||||||
You will have only some of them if you downloaded executables, as
|
You will have only some of them if you downloaded executables, as
|
||||||
|
|||||||
Reference in New Issue
Block a user