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.