write_data command

Syntax

write_data file keyword value ...
  • file = name of data file to write out
  • zero or more keyword/value pairs may be appended
  • keyword = pair
pair value = ii or ij
  ii = write one line of pair coefficient info per atom type
  ij = write one line of pair coefficient info per IJ atom type pair

Examples

write_data data.*

Description

Write a data file in text format of the current state of the simulation. Data files can be read by the read data command to begin a simulation. The read_data command also describes their format.

Similar to dump files, the data filename can contain a “*” wild-card character. The “*” is replaced with the current timestep value.

Warning

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 pair_coeff command. Second, a few of the atom styles (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.

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 new run will be slightly different than the final state of the old run (when the file was written) which was represented internally by LIGGGHTS(R)-PUBLIC in binary format. A new simulation which reads the data file will thus typically diverge from a simulation that continued in the original input script.

If you want to do more exact restarts, using binary files, see the restart, write_restart, and read_restart commands. You can also convert binary restart files to text data files, after a simulation has run, using the -r command-line switch.

Warning

Only limited information about a simulation is stored in a data file. For example, no information about atom groups and fixes are stored. Binary restart files store more information.

Bonds that are broken (e.g. by a bond-breaking potential) are not written to the data file. Thus these bonds will not exist when the data file is read.

The pair keyword lets you specify in what format the pair coefficient information is written into the data file. If the value is specified as ii, then one line per atom type is written, to specify the coefficients for each of the I=J interactions. This means that no cross-interactions for I != J will be specified in the data file and the pair style will apply its mixing rule, as documented on individual pair_style doc pages. Of course this behavior can be overridden in the input script after reading the data file, by specifying additional pair_coeff commands for any desired I,J pairs.

If the value is specified as ij, then one line of coefficients is written for all I,J pairs where I <= J. These coefficients will include any specific settings made in the input script up to that point. The presence of these I != J coefficients in the data file will effectively turn off the default mixing rule for the pair style. Again, the coefficient values in the data file can can be overridden in the input script after reading the data file, by specifying additional pair_coeff commands for any desired I,J pairs.

Restrictions

This command requires inter-processor communication to migrate atoms before the data file is written. This means that your system must be ready to perform a simulation before using this command (force fields setup, atom masses initialized, etc).

Default

The option defaults are pair = ii.