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error out when reduced units are used with fix ipi or fix pimd

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This commit is contained in:
Axel Kohlmeyer
2022-11-24 10:14:09 -05:00
parent 7a4e1ed5bf
commit e36a360891
4 changed files with 71 additions and 55 deletions
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6
doc/src/fix_ipi.rst
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@ -90,6 +90,12 @@ coordinates are transferred. However, one could use this strategy to
define an external potential acting on the atoms that are moved by
i-PI.
Since the i-PI code uses atomic units internally, this fix needs to
convert LAMMPS data to and from its :doc:`specified units <units>`
accordingly when communicating with i-PI. This is not possible for
reduced units ("units lj") and thus *fix ipi* will stop with an error in
this case.
This fix is part of the MISC package. It is only enabled if
LAMMPS was built with that package. See the
:doc:`Build package <Build_package>` page for more info.

2
doc/src/fix_pimd.rst
View File

@ -156,6 +156,8 @@ This fix is part of the REPLICA package. It is only enabled if
LAMMPS was built with that package. See the
:doc:`Build package <Build_package>` page for more info.
Fix pid cannot be used with :doc:`lj units <units>`.
A PIMD simulation can be initialized with a single data file read via
the :doc:`read_data <read_data>` command. However, this means all
quasi-beads in a ring polymer will have identical positions and