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document UNITS: tag

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Axel Kohlmeyer 2020-06-14 06:42:10 -04:00
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@ -35,6 +35,11 @@ DATE will be added to the file. This means you can "diff" an old and
new log file and see that the potential file changed, which could
affect your simulation results.
3rd IMPORTANT NOTE: The UNITS field in the first line of these files
is parsed and checked against the current units setting in LAMMPS.
If there is a mismatch, LAMMPS will stop with an error. If there is
no UNITS field provided, there is no check.
A small amount of metadata is included in the first line of each file
in order to track the provenance of each file. The metadata is
indicated by a keyword followed by white space, followed by the
@ -48,6 +53,10 @@ chronological order. As described above, the first of these will be
printed to the screen and log file when it is read by a LAMMPS input
script.
UNITS: Format is "unit". This indicates the LAMMPS unit style this
potential was parameterized for. Any difference to the currently used
unit style in a LAMMPS simulation will cause termination with an error.
CONTRIBUTOR: Format is "name[, email address]". This indicates the person
who contributed the file and/or who is best able to provide more details
about its provenance.