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document requirement of per-type masses

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This commit is contained in:
Axel Kohlmeyer
2024-02-22 04:34:22 -05:00
parent 2178ba2513
commit a7aacd2440
5 changed files with 23 additions and 10 deletions
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10
doc/src/fix_charge_regulation.rst
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@ -253,11 +253,11 @@ built with that package. See the :doc:`Build package <Build_package>`
page for more info.
The :doc:`atom_style <atom_style>`, used must contain the charge
property, for example, the style could be *charge* or *full*. Only
usable for 3D simulations. Atoms specified as free ions cannot be part
of rigid bodies or molecules and cannot have bonding interactions. The
scheme is limited to integer charges, any atoms with non-integer charges
will not be considered by the fix.
property and have per atom type masses, for example, the style could be
*charge* or *full*. Only usable for 3D simulations. Atoms specified as
free ions cannot be part of rigid bodies or molecules and cannot have
bonding interactions. The scheme is limited to integer charges, any
atoms with non-integer charges will not be considered by the fix.
All interaction potentials used must be continuous, otherwise the MD
integration and the particle exchange MC moves do not correspond to the

5
doc/src/fix_gcmc.rst
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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>`
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
called. Reneighboring is required.
called. Reneighboring is **required**.
Only usable for 3D simulations.

3
doc/src/fix_sgcmc.rst
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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>`
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
potentials (see above) that calculate potential energy changes due to
*local* atom type swaps very efficiently. Other potentials are

7
doc/src/fix_widom.rst
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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
called. Reneighboring is **required**.
Can be run in parallel, but aspects of the GCMC part will not scale well
in parallel. Only usable for 3D simulations.
This fix style requires an :doc:`atom style <atom_style>` with per atom
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

8
doc/src/pair_dsmc.rst
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@ -138,8 +138,12 @@ This pair style can only be used via the *pair* keyword of the
Restrictions
""""""""""""
This 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.
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.
This pair style requires an :doc:`atom style <atom_style>` with per
atom type masses.
Related commands
""""""""""""""""