fix broken doc links
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@ -1964,10 +1964,10 @@ OPENMP package
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Apple offers the `Xcode package and IDE
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<https://developer.apple.com/xcode/>`_ for compiling software on
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macOS, so you have likely installed it to compile LAMMPS. Their
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compiler is based on `Clang <https://clang.llvm.org/>`, but while it
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compiler is based on `Clang <https://clang.llvm.org/>`_, but while it
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is capable of processing OpenMP directives, the necessary header
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files and OpenMP runtime library are missing. The `R developers
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<https://www.r-project.org/>` have figured out a way to build those
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<https://www.r-project.org/>`_ have figured out a way to build those
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in a compatible fashion. One can download them from
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`https://mac.r-project.org/openmp/
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<https://mac.r-project.org/openmp/>`_. Simply adding those files as
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@ -63,18 +63,18 @@ The package also provides a :doc:`mdi plugin <mdi>` command, which
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enables LAMMPS to operate as an MDI driver and load an MDI engine as a
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plugin library.
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The package furthermore includes a `fix mdi/qm <fix_mdi_qm>` command, in
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which LAMMPS operates as an MDI driver in conjunction with a quantum
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mechanics code as an MDI engine. The post_force() method of the
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``fix_mdi_qm.cpp`` file shows how a driver issues MDI commands to another
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code. This command can be used to couple to an MDI engine, which is
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either a stand-alone code or a plugin library.
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The package furthermore includes a :doc:`fix mdi/qm <fix_mdi_qm>`
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command, in which LAMMPS operates as an MDI driver in conjunction with a
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quantum mechanics code as an MDI engine. The post_force() method of the
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``fix_mdi_qm.cpp`` file shows how a driver issues MDI commands to
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another code. This command can be used to couple to an MDI engine,
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which is either a stand-alone code or a plugin library.
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As explained in the `fix mdi/qm <fix_mdi_qm>` command documentation, it
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can be used to perform *ab initio* MD simulations or energy
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minimizations, or to evaluate the quantum energy and forces for a series
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of independent systems. The ``examples/mdi`` directory has example
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input scripts for all of these use cases.
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As explained in the :doc:`fix mdi/qm <fix_mdi_qm>` command
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documentation, it can be used to perform *ab initio* MD simulations or
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energy minimizations, or to evaluate the quantum energy and forces for a
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series of independent systems. The ``examples/mdi`` directory has
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example input scripts for all of these use cases.
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----------
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@ -195,7 +195,7 @@ Multi-replica models
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* :doc:`parallel replica dynamics <prd>`
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* :doc:`temperature accelerated dynamics <tad>`
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* :doc:`parallel tempering <temper>`
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* path-integral MD: `first variant <fix_pimd>`, `second variant <fix_ipi>`
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* path-integral MD: :doc:`first variant <fix_pimd>`, :doc:`second variant <fix_ipi>`
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* multi-walker collective variables with :doc:`Colvars <fix_colvars>` and :doc:`Plumed <fix_plumed>`
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.. _prepost:
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@ -70,7 +70,7 @@ be specified even if the potential has a finite value at r = 0.0.
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Related commands
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""""""""""""""""
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:doc:`bond_style table <bond_table>`, `angle_write <angle_write>`,
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:doc:`bond_style table <bond_table>`, :doc:`angle_write <angle_write>`,
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:doc:`bond_style <bond_style>`, :doc:`bond_coeff <bond_coeff>`
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Default
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@ -375,7 +375,7 @@ output with each snapshot:
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nx ny nz
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The value dim will be 2 or 3 for 2d or 3d simulations. It is included
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so that post-processing tools like `OVITO <https://www.ovito.org>`,
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so that post-processing tools like `OVITO <https://www.ovito.org>`_,
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which can visualize grid-based quantities know how to draw each grid
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cell. The grid size will match the input script parameters for
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grid(s) created by the computes or fixes which are referenced by the
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@ -218,10 +218,11 @@ use :doc:`change_box <change_box>` before invoking the fix.
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Related commands
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""""""""""""""""
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:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, `fix nvt/sllod
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:doc:<fix_nvt_sllod>`, `compute temp/uef <compute_temp_uef>`,
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:doc::doc:`compute pressure/uef <compute_pressure_uef>`, `dump cfg/uef
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:doc:<dump_cfg_uef>`
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:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`,
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:doc:`fix nvt/sllod <fix_nvt_sllod>`,
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:doc:`compute temp/uef <compute_temp_uef>`,
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:doc:`compute pressure/uef <compute_pressure_uef>`,
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:doc:`dump cfg/uef <dump_cfg_uef>`
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Default
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"""""""
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@ -133,9 +133,9 @@ constraint lists atom types. All bonds connected to an atom of the
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specified type will be constrained. The *m* constraint lists atom
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masses. All bonds connected to atoms of the specified masses will be
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constrained (within a fudge factor of MASSDELTA specified in
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fix_shake.cpp). The *a* constraint lists angle types. If both bonds
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in the angle are constrained then the angle will also be constrained
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if its type is in the list.
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``src/RIGID/fix_shake.cpp``). The *a* constraint lists angle types. If
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both bonds in the angle are constrained then the angle will also be
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constrained if its type is in the list.
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For all constraints, a particular bond is only constrained if both
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atoms in the bond are in the group specified with the SHAKE fix.
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@ -205,11 +205,11 @@ LAMMPS closely follows (:ref:`Andersen (1983) <Andersen3>`).
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The *fix rattle* command modifies forces and velocities and thus
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should be defined after all other integration fixes in your input
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script. If you define other fixes that modify velocities or forces
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after *fix rattle* operates, then *fix rattle* will not take them into
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account and the overall time integration will typically not satisfy
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the RATTLE constraints. You can check whether the constraints work
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correctly by setting the value of RATTLE_DEBUG in src/fix_rattle.cpp
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to 1 and recompiling LAMMPS.
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after *fix rattle* operates, then *fix rattle* will not take them
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into account and the overall time integration will typically not
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satisfy the RATTLE constraints. You can check whether the
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constraints work correctly by setting the value of RATTLE_DEBUG in
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``src/RIGID/fix_rattle.cpp`` to 1 and recompiling LAMMPS.
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----------
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@ -49,19 +49,19 @@ and forces) by pushing the atoms off of each other.
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The distance that atoms can move during individual minimization steps
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can be quite large, especially at the beginning of a minimization.
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Thus `neighbor list settings <neigh_modify>` of *every = 1* and
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Thus :doc:`neighbor list settings <neigh_modify>` of *every = 1* and
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*delay = 0* are **required**. This may be combined with either
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*check = no* (always update the neighbor list) or *check = yes* (only
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update the neighbor list if at least one atom has moved more than
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half the `neighbor list skin <neighbor>` distance since the last
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half the :doc:`neighbor list skin <neighbor>` distance since the last
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reneighboring). Using *check = yes* is recommended since it avoids
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unneeded reneighboring steps when the system is closer to the minimum
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and thus atoms move only small distances. Using *check = no* may
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be required for debugging or when coupling LAMMPS with external
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codes that require a predictable sequence of neighbor list updates.
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and thus atoms move only small distances. Using *check = no* may be
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required for debugging or when coupling LAMMPS with external codes
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that require a predictable sequence of neighbor list updates.
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If the settings are **not** *every = 1* and *delay = 0*, LAMMPS
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will temporarily apply a `neigh_modify every 1 delay 0 check yes
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If the settings are **not** *every = 1* and *delay = 0*, LAMMPS will
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temporarily apply a :doc:`neigh_modify every 1 delay 0 check yes
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<neigh_modify>` setting during the minimization and restore the
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original setting at the end of the minimization. A corresponding
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message will be printed to the screen and log file, if this happens.
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@ -142,10 +142,11 @@ the :doc:`atom_style ellipsoid <atom_style>` command.
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`, :doc:`fix nve/asphere
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:doc:<fix_nve_asphere>`, `compute temp/asphere <compute_temp_asphere>`,
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:doc::doc:`pair_style resquared <pair_resquared>`, :doc:`pair_style
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:doc:gayberne <pair_gayberne>`
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:doc:`pair_coeff <pair_coeff>`,
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:doc:`fix nve/asphere <fix_nve_asphere>`,
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:doc:`compute temp/asphere <compute_temp_asphere>`,
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:doc:`pair_style resquared <pair_resquared>`,
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:doc:`pair_style gayberne <pair_gayberne>`
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Default
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"""""""
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