ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

document UNITS: tag

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-06-14 06:42:10 -04:00
parent 41e050aa8a
commit f0fadc1342
1 changed files with 10 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
potentials/README
View File

@ -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 new log file and see that the potential file changed, which could
affect your simulation results. 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 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 in order to track the provenance of each file. The metadata is
indicated by a keyword followed by white space, followed by the indicated by a keyword followed by white space, followed by the
@ -42,12 +47,16 @@ metadata, followed by whitespace. The metadata is intended to be
straightforward and human-readable, while still conforming to a straightforward and human-readable, while still conforming to a
standard format. standard format.
DATE: Format is "yyyy-mm-dd". This indicates the date of a significant DATE: Format is "yyyy-mm-dd". This indicates the date of a significant
change to the file. Multiple entries can appear in reverse change to the file. Multiple entries can appear in reverse
chronological order. As described above, the first of these will be 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 printed to the screen and log file when it is read by a LAMMPS input
script. 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 CONTRIBUTOR: Format is "name[, email address]". This indicates the person
who contributed the file and/or who is best able to provide more details who contributed the file and/or who is best able to provide more details
about its provenance. about its provenance.