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make compute msd (and msd/nongauss) error out immediately when used with a dynamic group

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This commit is contained in:
Axel Kohlmeyer
2022-04-02 17:13:30 -04:00
parent dab640220c
commit 93c67a3c07
3 changed files with 15 additions and 7 deletions
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12
doc/src/compute_msd.rst
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@ -75,10 +75,11 @@ solids undergoing thermal motion.
.. note:: .. note::
Initial coordinates are stored in "unwrapped" form, by using the Initial coordinates are stored in "unwrapped" form, by using the
image flags associated with each atom. See the :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates. image flags associated with each atom. See the :doc:`dump custom
See the Atoms section of the :doc:`read_data <read_data>` command for a <dump>` command for a discussion of "unwrapped" coordinates. See the
discussion of image flags and how they are set for each atom. You can Atoms section of the :doc:`read_data <read_data>` command for a
reset the image flags (e.g. to 0) before invoking this compute by discussion of image flags and how they are set for each atom. You
can reset the image flags (e.g. to 0) before invoking this compute by
using the :doc:`set image <set>` command. using the :doc:`set image <set>` command.
.. note:: .. note::
@ -108,7 +109,8 @@ distance\^2 :doc:`units <units>`.
Restrictions Restrictions
"""""""""""" """"""""""""
none
Compute *msd* cannot be used with a dynamic group.
Related commands Related commands
"""""""""""""""" """"""""""""""""

7
doc/src/compute_msd_nongauss.rst
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@ -74,8 +74,11 @@ the third is dimensionless.
Restrictions Restrictions
"""""""""""" """"""""""""
This compute is part of the EXTRA-COMPUTE package. It is only enabled if Compute *msd/nongauss* cannot be used with a dynamic group.
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
This compute is part of the EXTRA-COMPUTE package. It is only enabled
if LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

3
src/compute_msd.cpp
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@ -58,6 +58,9 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
} else error->all(FLERR,"Illegal compute msd command"); } else error->all(FLERR,"Illegal compute msd command");
} }
if (group->dynamic[igroup])
error->all(FLERR, "Compute {} is not compatible with dynamic groups", style);
// create a new fix STORE style for reference positions // create a new fix STORE style for reference positions
// id = compute-ID + COMPUTE_STORE, fix group = compute group // id = compute-ID + COMPUTE_STORE, fix group = compute group