Unverified Commit 5a7189e9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

update note for write_data command on missing coefficient data.

parent ce78be86
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+18 −10
Original line number Diff line number Diff line
@@ -42,16 +42,24 @@ Similar to :doc:`dump <dump>` files, the data filename can contain a "\*"
wild-card character.  The "\*" is replaced with the current timestep
value.

.. note::

   The write-data command is not yet fully implemented in two
   respects.  First, most pair styles do not yet write their coefficient
   information into the data file.  This means you will need to specify
   that information in your input script that reads the data file, via
   the :doc:`pair_coeff <pair_coeff>` command.  Second, a few of the :doc:`atom styles <atom_style>` (body, ellipsoid, line, tri) that store
   auxiliary "bonus" information about aspherical particles, do not yet
   write the bonus info into the data file.  Both these functionalities
   will be added to the write_data command later.
.. admonition:: Data in Coeff sections

   The write_data command may not always write all coefficient settings
   to the corresponding Coeff sections of the data file.  This can have
   one of multiple reasons. 1) A few styles may be missing the code that
   would writes those sections (if you come across one, please notify
   the LAMMPS developers). 2) Some pair styles require a single pair_coeff
   statement and those are not compatible with data files. 3) and finally
   the default for write_data is to write a PairCoeff section, which has
   only entries for atom types i == j. The remaining coefficients would
   be inferred through the currently selected mixing rule.  If there has
   been a pair_coeff command with i != j, this setting would be lost.
   LAMMPS will detect this and print a warning message unless *pair ij*
   is appended to the write_data command.  This will request writing a
   PairIJCoeff section which has information for all pairs of atom types.
   In cases where the coefficient data in the data file is incomplete,
   you will need to re-specify that information in your input script
   that reads the data file.

Because a data file is in text format, if you use a data file written
out by this command to restart a simulation, the initial state of the