From 32c8c9d63e4ed32513e76f7beea0ff9292843ef5 Mon Sep 17 00:00:00 2001 From: athomps Date: Fri, 5 Aug 2016 16:27:48 +0000 Subject: [PATCH] clarified energy contribution to minimization energy git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15448 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/src/fix_box_relax.txt | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_box_relax.txt b/doc/src/fix_box_relax.txt index ecbca75908..4430e95a20 100644 --- a/doc/src/fix_box_relax.txt +++ b/doc/src/fix_box_relax.txt @@ -315,9 +315,24 @@ specified by the {press} keyword will be unaffected by the {temp} setting. This fix computes a global scalar which can be accessed by various -"output commands"_Section_howto.html#howto_15. The scalar is the +"output commands"_Section_howto.html#howto_15. The scalar is the pressure-volume energy, plus the strain energy, if it exists. +This fix computes a global scalar which can be accessed by various +"output commands"_Section_howto.html#howto_15. The scalar is given +by the energy expression shown above. The energy values reported +at the end of a minimization run under "Minimization stats" include +this energy, and so differ from what LAMMPS normally reports as +potential energy. This fix does not support the +"fix_modify"_fix_modify.html {energy} option, +because that would result in double-counting of the fix energy in the +minimization energy. Instead, the fix energy can be explicitly +added to the potential energy using one of these two variants: + +variable emin equal pe+f_1 :pre + +variable emin equal pe+f_1/atoms :pre + No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command.