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document additional pair style restrictions for /tally computes

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Axel Kohlmeyer
2023-04-26 14:57:50 -04:00
parent 9b9b14e614
commit 367b0afb17
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doc/src/compute_tally.rst
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@ -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 <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
<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 <pair_tersoff>` and
:doc:`Stillinger-Weber <pair_sw>` cannot be used. :doc:`EAM <pair_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 <pair_tersoff>` and :doc:`Stillinger-Weber <pair_sw>`
cannot be used. :doc:`EAM <pair_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 <run>` command needs to
be inserted in order to initialize the dynamic groups before accessing