From 367b0afb17f79281f1c1ff2b912b27db5413e80c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Apr 2023 14:57:50 -0400 Subject: [PATCH] document additional pair style restrictions for /tally computes --- doc/src/compute_tally.rst | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 6eff1e186e..fe2cbe7cca 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -187,16 +187,22 @@ Both the scalar and vector values calculated by this compute are Restrictions """""""""""" -This compute is part of the TALLY package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute is part of the TALLY package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. Not all pair styles can be evaluated in a pairwise mode as required by -this compute. For example, 3-body and other many-body potentials, -such as :doc:`Tersoff ` and -:doc:`Stillinger-Weber ` cannot be used. :doc:`EAM ` -potentials only include the pair potential portion of the EAM -interaction when used by this compute, not the embedding term. Also -bonded or Kspace interactions do not contribute to this compute. +this compute. For example, 3-body and other many-body potentials, such +as :doc:`Tersoff ` and :doc:`Stillinger-Weber ` +cannot be used. :doc:`EAM ` potentials only include the pair +potential portion of the EAM interaction when used by this compute, not +the embedding term. Also bonded or Kspace interactions do not +contribute to this compute. + +These computes are not compatible with accelerated pair styles from the +GPU, INTEL, KOKKOS, or OPENMP packages. They will either create an error +or print a warning when required data was not tallied in the required way +and thus the data acquisition functions from these computes not called. When used with dynamic groups, a :doc:`run 0 ` command needs to be inserted in order to initialize the dynamic groups before accessing