Note that thermodynamic output values can be "extensive" or +"intensive". The former scale with the number of atoms in the system +(e.g. total energy), the latter do not (e.g. temperature). The +setting for thermo_modify norm determines whether +extensive quantities are normalized or not. Computes and fixes +produce either extensive or intensive values; see their individual doc +pages for details. Equal-style variables produce only +intensive values; you can include a division by "natoms" in the +formula if desired, to make an extensive calculation produce an +intensive result. +
Dump file output is specified by the dump and diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index f8254f90b9..49ad45fbda 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -1348,6 +1348,17 @@ output. In each case, the compute, fix, or variable must generate global values for input to the "thermo_style custom"_dump.html command. +Note that thermodynamic output values can be "extensive" or +"intensive". The former scale with the number of atoms in the system +(e.g. total energy), the latter do not (e.g. temperature). The +setting for "thermo_modify norm"_thermo_modify.html determines whether +extensive quantities are normalized or not. Computes and fixes +produce either extensive or intensive values; see their individual doc +pages for details. "Equal-style variables"_variable.html produce only +intensive values; you can include a division by "natoms" in the +formula if desired, to make an extensive calculation produce an +intensive result. + Dump file output :h5,link(dump) Dump file output is specified by the "dump"_dump.html and diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 78bcc3038e..fe94a4d8d5 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -308,10 +308,10 @@ equal-style variables can be referenced. See the or they can invoke other computes, fixes, or variables when evaluated, so this is a very general means of creating thermodynamic output.
-See Section_modify for information on how to add -new compute and fix styles to LAMMPS to calculate quantities that can -then be referenced with these keywords to generate thermodynamic -output. +
Note that equal-style variables are assumed to be "intensive" global +quantities, which are thus printed as-is, without normalization by +thermo_style custom. You can include a division by "natoms" in the +variable formula if this is not the case.