diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst index b555f77a66..c8804497e7 100644 --- a/doc/src/fix_acks2_reaxff.rst +++ b/doc/src/fix_acks2_reaxff.rst @@ -19,6 +19,12 @@ Syntax * cutlo,cuthi = lo and hi cutoff for Taper radius * tolerance = precision to which charges will be equilibrated * params = reaxff or a filename +* one or more keywords or keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = *maxiter* + *maxiter* N = limit the number of iterations to *N* Examples """""""" @@ -26,7 +32,7 @@ Examples .. code-block:: LAMMPS fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff - fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 param.acks2 + fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 param.acks2 maxiter 500 Description """"""""""" @@ -44,14 +50,14 @@ the charge equilibration performed by fix acks2/reaxff, see the The ACKS2 method minimizes the electrostatic energy of the system by adjusting the partial charge on individual atoms based on interactions -with their neighbors. It requires some parameters for each atom type. +with their neighbors. It requires some parameters for each atom type. If the *params* setting above is the word "reaxff", then these are extracted from the :doc:`pair_style reaxff ` command and the ReaxFF force field file it reads in. If a file name is specified -for *params*\ , then the parameters are taken from the specified file -and the file must contain one line for each atom type. The latter form -must be used when performing QeQ with a non-ReaxFF potential. The lines -should be formatted as follows: +for *params*, then the parameters are taken from the specified file +and the file must contain one line for each atom type. The latter +form must be used when performing QeQ with a non-ReaxFF potential. +The lines should be formatted as follows: .. parsed-literal:: @@ -67,13 +73,25 @@ ReaxFF potential file, except that eta is defined here as twice the eta value in the ReaxFF file. Note that unlike the rest of LAMMPS, the units of this fix are hard-coded to be A, eV, and electronic charge. -**Restart, fix_modify, output, run start/stop, minimize info:** +The optional *maxiter* keyword allows changing the max number +of iterations in the linear solver. The default value is 200. + +.. note:: + + In order to solve the self-consistent equations for electronegativity + equalization, LAMMPS imposes the additional constraint that all the + charges in the fix group must add up to zero. The initial charge + assignments should also satisfy this constraint. LAMMPS will print a + warning if that is not the case. + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" No information about this fix is written to :doc:`binary restart files -`. No global scalar or vector or per-atom quantities are -stored by this fix for access by various :doc:`output commands -`. No parameter of this fix can be used with the -*start/stop* keywords of the :doc:`run ` command. +`. This fix computes a global scalar (the number of +iterations) for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is invoked during :doc:`energy minimization `. @@ -86,12 +104,12 @@ This fix is invoked during :doc:`energy minimization `. Restrictions """""""""""" -This fix is part of the REAXFF package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package -` doc page for more info. +This fix is part of the REAXFF package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This fix does not correctly handle interactions involving multiple -periodic images of the same atom. Hence, it should not be used for +periodic images of the same atom. Hence, it should not be used for periodic cell dimensions less than 10 angstroms. This fix may be used in combination with :doc:`fix efield ` @@ -105,7 +123,10 @@ Related commands :doc:`pair_style reaxff `, :doc:`fix qeq/reaxff ` -**Default:** none +Default +""""""" + +maxiter 200 ----------