diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst index 13a6476ac4..0df3f7e4b2 100644 --- a/doc/src/write_data.rst +++ b/doc/src/write_data.rst @@ -42,16 +42,24 @@ Similar to :doc:`dump ` files, the data filename can contain a "\*" wild-card character. The "\*" is replaced with the current timestep value. -.. note:: +.. admonition:: Data in Coeff sections - 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 ` command. Second, a few of the :doc:`atom styles ` (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. + 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