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clarified energy contribution to minimization energy

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2016-08-05 16:27:48 +00:00
parent 7541033246
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17
doc/src/fix_box_relax.txt
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@ -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.