From 0505a48409ca1b3ca44de9fbbf2719e27ea2cf84 Mon Sep 17 00:00:00 2001 From: athomps Date: Mon, 16 Jul 2012 15:32:31 +0000 Subject: [PATCH] Added note on triclinic deformations and skew git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8485 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/change_box.html | 10 ++++++++++ doc/change_box.txt | 10 ++++++++++ 2 files changed, 20 insertions(+) diff --git a/doc/change_box.html b/doc/change_box.html index d48886abac..d3b73f822d 100644 --- a/doc/change_box.html +++ b/doc/change_box.html @@ -127,6 +127,16 @@ changed from its initial 3d configuration; see the changes dramatically, the mapping of processors to the simulation box may not end up as optimal as the initial mapping attempted to be.

+

IMPORTANT NOTE: Because the keywords used in this command are +applied sequentially to the simulation box and the atoms in it, +in the order specified, special care must be taken with triclinic +cells to avoid exceeding the limits on skew after each transformation +in the sequence. If skew is exceeded before the final transformation +this can be avoided by changing the order of the sequence, or breaking +the transformation up in to two or more smaller transformations. For more +information on the allowed limits for box skew see the +the doc page for fix deform. +


For the x, y, and z parameters, this is the meaning of their diff --git a/doc/change_box.txt b/doc/change_box.txt index 602d71b0cc..26d280ac2a 100644 --- a/doc/change_box.txt +++ b/doc/change_box.txt @@ -119,6 +119,16 @@ changed from its initial 3d configuration; see the changes dramatically, the mapping of processors to the simulation box may not end up as optimal as the initial mapping attempted to be. +IMPORTANT NOTE: Because the keywords used in this command are +applied sequentially to the simulation box and the atoms in it, +in the order specified, special care must be taken with triclinic +cells to avoid exceeding the limits on skew after each transformation +in the sequence. If skew is exceeded before the final transformation +this can be avoided by changing the order of the sequence, or breaking +the transformation up in to two or more smaller transformations. For more +information on the allowed limits for box skew see the +the doc page for "fix deform"_fix_deform.html. + :line For the {x}, {y}, and {z} parameters, this is the meaning of their