From a466d74f31c18be3c682b50b231ab36d56d48b84 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Feb 2024 04:34:22 -0500 Subject: [PATCH] document requirement of per-type masses --- doc/src/fix_charge_regulation.rst | 10 +++++----- doc/src/fix_gcmc.rst | 5 ++++- doc/src/fix_sgcmc.rst | 3 +++ doc/src/fix_widom.rst | 7 +++++-- doc/src/pair_dsmc.rst | 8 ++++++-- 5 files changed, 23 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index bc2651a55b..091eeae417 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -253,11 +253,11 @@ built with that package. See the :doc:`Build package ` page for more info. The :doc:`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 diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index 13ae509684..a21e85d803 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -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 ` doc page for more info. +This fix style requires an :doc:`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. diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index 63cfaf22da..bcdbdf2736 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -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 ` page for more info. +This fix style requires an :doc:`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 diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index ff66095db5..43e081800f 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -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 ` 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 diff --git a/doc/src/pair_dsmc.rst b/doc/src/pair_dsmc.rst index edac1d7a65..09bb5d90af 100644 --- a/doc/src/pair_dsmc.rst +++ b/doc/src/pair_dsmc.rst @@ -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 ` 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 +` page for more info. + +This pair style requires an :doc:`atom style ` with per +atom type masses. Related commands """"""""""""""""