document requirement of per-type masses
This commit is contained in:
@ -253,11 +253,11 @@ built with that package. See the :doc:`Build package <Build_package>`
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page for more info.
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page for more info.
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The :doc:`atom_style <atom_style>`, used must contain the charge
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The :doc:`atom_style <atom_style>`, used must contain the charge
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property, for example, the style could be *charge* or *full*. Only
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property and have per atom type masses, for example, the style could be
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usable for 3D simulations. Atoms specified as free ions cannot be part
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*charge* or *full*. Only usable for 3D simulations. Atoms specified as
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of rigid bodies or molecules and cannot have bonding interactions. The
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free ions cannot be part of rigid bodies or molecules and cannot have
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scheme is limited to integer charges, any atoms with non-integer charges
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bonding interactions. The scheme is limited to integer charges, any
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will not be considered by the fix.
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atoms with non-integer charges will not be considered by the fix.
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All interaction potentials used must be continuous, otherwise the MD
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All interaction potentials used must be continuous, otherwise the MD
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integration and the particle exchange MC moves do not correspond to the
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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
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built with that package. See the :doc:`Build package <Build_package>`
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built with that package. See the :doc:`Build package <Build_package>`
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doc page for more info.
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doc page for more info.
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This fix style requires an :doc:`atom style <atom_style>` with per atom
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type masses.
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Do not set "neigh_modify once yes" or else this fix will never be
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Do not set "neigh_modify once yes" or else this fix will never be
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called. Reneighboring is required.
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called. Reneighboring is **required**.
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Only usable for 3D simulations.
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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
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built with that package. See the :doc:`Build package <Build_package>`
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built with that package. See the :doc:`Build package <Build_package>`
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page for more info.
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page for more info.
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This fix style requires an :doc:`atom style <atom_style>` with per atom
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type masses.
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At present the fix provides optimized subroutines for EAM type
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At present the fix provides optimized subroutines for EAM type
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potentials (see above) that calculate potential energy changes due to
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potentials (see above) that calculate potential energy changes due to
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*local* atom type swaps very efficiently. Other potentials are
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*local* atom type swaps very efficiently. Other potentials are
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@ -195,8 +195,11 @@ doc page for more info.
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Do not set "neigh_modify once yes" or else this fix will never be
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Do not set "neigh_modify once yes" or else this fix will never be
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called. Reneighboring is **required**.
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called. Reneighboring is **required**.
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Can be run in parallel, but aspects of the GCMC part will not scale well
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This fix style requires an :doc:`atom style <atom_style>` with per atom
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in parallel. Only usable for 3D simulations.
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type masses.
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Can be run in parallel, but some aspects of the insertion procedure
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will not scale well in parallel. Only usable for 3D simulations.
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Related commands
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Related commands
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@ -138,8 +138,12 @@ This pair style can only be used via the *pair* keyword of the
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Restrictions
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Restrictions
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""""""""""""
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""""""""""""
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This style is part of the MC package. It is only enabled if LAMMPS
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This pair style is part of the MC package. It is only enabled if LAMMPS
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was built with that package. See the :doc:`Build package <Build_package>` page for more info.
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was built with that package. See the :doc:`Build package
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<Build_package>` page for more info.
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This pair style requires an :doc:`atom style <atom_style>` with per
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atom type masses.
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Related commands
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Related commands
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""""""""""""""""
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""""""""""""""""
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