The norm keyword determines whether the thermodynamic print-out is -normalized by the number of atoms or is the total summed across all -atoms. Different unit styles have different defaults for this -setting. +
The norm keyword determines whether various thermodynamic output +values are normalized by the number of atoms or not, depending on +whether it is set to yes or no. Different unit styles have +different defaults for this setting (see below). Even if norm is +set to yes, a value is only normalized if it is an "extensive" +quantity, meaning that it scales with the number of atoms in the +system. For the thermo keywords described by the doc page for the +thermo_style command, all energy-related keywords +are extensive, such as pe or ebond or enthalpy. Other keywords +such as temp or press are "intensive" meaning their value is +independent (in a statistical sense) of the number of atoms in the +system and thus are never normalized. For thermodynamic output values +extracted from fixes and computes in a thermo_style +custom command, the doc page for the individual +fix or compute lists whether the value is +"extensive" or "intensive" and thus whether it is normalized. +Thermodynamic output values calculated by a variable formula are +assumed to be "intensive" and thus are never normalized. You can +always include a divide by the number of atoms in the variable formula +if this is not the case.
The flush keyword invokes a flush operation after thermodynamic info is written to the log file. This insures the output in that file is diff --git a/doc/thermo_modify.txt b/doc/thermo_modify.txt index c3f0dbf7e9..bb259eafb0 100644 --- a/doc/thermo_modify.txt +++ b/doc/thermo_modify.txt @@ -50,10 +50,26 @@ If the value is {error} or {warn}, LAMMPS checks and either issues an error or warning. The code will exit with an error and continue with a warning. This can be a useful debugging option. -The {norm} keyword determines whether the thermodynamic print-out is -normalized by the number of atoms or is the total summed across all -atoms. Different unit styles have different defaults for this -setting. +The {norm} keyword determines whether various thermodynamic output +values are normalized by the number of atoms or not, depending on +whether it is set to {yes} or {no}. Different unit styles have +different defaults for this setting (see below). Even if {norm} is +set to {yes}, a value is only normalized if it is an "extensive" +quantity, meaning that it scales with the number of atoms in the +system. For the thermo keywords described by the doc page for the +"thermo_style"_thermo_style.html command, all energy-related keywords +are extensive, such as {pe} or {ebond} or {enthalpy}. Other keywords +such as {temp} or {press} are "intensive" meaning their value is +independent (in a statistical sense) of the number of atoms in the +system and thus are never normalized. For thermodynamic output values +extracted from fixes and computes in a "thermo_style +custom"_thermo_style.html command, the doc page for the individual +"fix"_fix.html or "compute"_compute.html lists whether the value is +"extensive" or "intensive" and thus whether it is normalized. +Thermodynamic output values calculated by a variable formula are +assumed to be "intensive" and thus are never normalized. You can +always include a divide by the number of atoms in the variable formula +if this is not the case. The {flush} keyword invokes a flush operation after thermodynamic info is written to the log file. This insures the output in that file is diff --git a/doc/thermo_style.html b/doc/thermo_style.html index c017628f69..1b97ce0401 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -102,12 +102,14 @@ f_ID keyword and accessing a fix that does time-averaging such as the
Options invoked by the thermo_modify command can be used to set the one- or multi-line format of the print-out, the -normalization of energy quantities (total or per-atom), and the -numeric precision of each printed value. +normalization of thermodynamic output (total values versus per-atom +values for "extensive quantities, meaning ones which scale with the +number of atoms in the system), and the numeric precision of each +printed value.
-IMPORTANT NOTE: When you specify a "thermo_style command, all
+ IMPORTANT NOTE: When you use a "thermo_style" command, all
thermodynamic settings are restored to their default values, including
-those previously set by a :thermo_modify