From f0fadc1342f7faf98f685f2fb0e0a7965dfb3897 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Jun 2020 06:42:10 -0400 Subject: [PATCH] document UNITS: tag --- potentials/README | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/potentials/README b/potentials/README index f5a11ee042..63b32b6f4a 100644 --- a/potentials/README +++ b/potentials/README @@ -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 @@ -42,12 +47,16 @@ metadata, followed by whitespace. The metadata is intended to be straightforward and human-readable, while still conforming to a 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 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.