document requirement of per-type masses

This commit is contained in:
Axel Kohlmeyer
2024-02-22 04:34:22 -05:00
parent 14348a599c
commit a466d74f31
5 changed files with 23 additions and 10 deletions

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@ -253,11 +253,11 @@ built with that package. See the :doc:`Build package <Build_package>`
page for more info. page for more info.
The :doc:`atom_style <atom_style>`, used must contain the charge The :doc:`atom_style <atom_style>`, used must contain the charge
property, for example, the style could be *charge* or *full*. Only property and have per atom type masses, for example, the style could be
usable for 3D simulations. Atoms specified as free ions cannot be part *charge* or *full*. Only usable for 3D simulations. Atoms specified as
of rigid bodies or molecules and cannot have bonding interactions. The free ions cannot be part of rigid bodies or molecules and cannot have
scheme is limited to integer charges, any atoms with non-integer charges bonding interactions. The scheme is limited to integer charges, any
will not be considered by the fix. atoms with non-integer charges will not be considered by the fix.
All interaction potentials used must be continuous, otherwise the MD All interaction potentials used must be continuous, otherwise the MD
integration and the particle exchange MC moves do not correspond to the integration and the particle exchange MC moves do not correspond to the

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@ -440,8 +440,11 @@ This fix is part of the MC package. It is only enabled if LAMMPS was
built with that package. See the :doc:`Build package <Build_package>` built with that package. See the :doc:`Build package <Build_package>`
doc page for more info. doc page for more info.
This fix style requires an :doc:`atom style <atom_style>` with per atom
type masses.
Do not set "neigh_modify once yes" or else this fix will never be Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required. called. Reneighboring is **required**.
Only usable for 3D simulations. Only usable for 3D simulations.

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@ -155,6 +155,9 @@ This fix is part of the MC package. It is only enabled if LAMMPS was
built with that package. See the :doc:`Build package <Build_package>` built with that package. See the :doc:`Build package <Build_package>`
page for more info. page for more info.
This fix style requires an :doc:`atom style <atom_style>` with per atom
type masses.
At present the fix provides optimized subroutines for EAM type At present the fix provides optimized subroutines for EAM type
potentials (see above) that calculate potential energy changes due to potentials (see above) that calculate potential energy changes due to
*local* atom type swaps very efficiently. Other potentials are *local* atom type swaps very efficiently. Other potentials are

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@ -195,8 +195,11 @@ doc page for more info.
Do not set "neigh_modify once yes" or else this fix will never be Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is **required**. called. Reneighboring is **required**.
Can be run in parallel, but aspects of the GCMC part will not scale well This fix style requires an :doc:`atom style <atom_style>` with per atom
in parallel. Only usable for 3D simulations. type masses.
Can be run in parallel, but some aspects of the insertion procedure
will not scale well in parallel. Only usable for 3D simulations.
Related commands Related commands

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@ -138,8 +138,12 @@ This pair style can only be used via the *pair* keyword of the
Restrictions Restrictions
"""""""""""" """"""""""""
This style is part of the MC package. It is only enabled if LAMMPS This pair style is part of the MC package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package <Build_package>` page for more info. was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
This pair style requires an :doc:`atom style <atom_style>` with per
atom type masses.
Related commands Related commands
"""""""""""""""" """"""""""""""""