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get access to the applied external force from the fix

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This commit is contained in:
Axel Kohlmeyer
2024-11-24 22:22:13 -05:00
parent 6c333837e0
commit 3f78ee72c6
4 changed files with 88 additions and 11 deletions
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14
doc/src/fix_external.rst
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@ -173,9 +173,17 @@ stress/atom <compute_stress_atom>` commands. The former can be
accessed by :doc:`thermodynamic output <thermo_style>`. The default
setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
This fix computes a global scalar which can be accessed by various
:doc:`output commands <Howto_output>`. The scalar is the potential
energy discussed above. The scalar stored by this fix is "extensive".
This fix computes a global scalar, a global vector, and a per-atom array
which can be accessed by various :doc:`output commands <Howto_output>`.
The scalar is the potential energy discussed above. The scalar stored
by this fix is "extensive". The vector is a custom vector set by the
external program using the :cpp:func:`lammps_fix_external_set_vector()
<lammps_fix_external_set_vector>` and
:cpp:func:`lammps_fix_external_set_vector_length()
<lammps_fix_external_set_vector_length>` calls of the LAMMPS library
interface or the equivalent call of the Python or Fortran modules. The
per-atom array has 3 column for each atom and is the applied external
force.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command.