From bf08ca8970eaa6a6a51978dd0dda4ddaf3f30e3b Mon Sep 17 00:00:00 2001
From: sjplimp
The thermo keyword determines whether the potential energy contribution calculated by some fixes is added to the -potential energy calculated by the compute. Only the compute of style -pe uses this option. See the doc pages for individual -fixes for details. +potential energy calculated by the compute. Currently, only the +compute of style pe uses this option. See the doc pages for +individual fixes for details.
Restrictions: none
diff --git a/doc/compute_modify.txt b/doc/compute_modify.txt index 89566bfb78..2ab4a0aa31 100644 --- a/doc/compute_modify.txt +++ b/doc/compute_modify.txt @@ -51,9 +51,9 @@ temperature is correctly normalized. The {thermo} keyword determines whether the potential energy contribution calculated by some "fixes"_fix.html is added to the -potential energy calculated by the compute. Only the compute of style -{pe} uses this option. See the doc pages for "individual -fixes"_fix.html for details. +potential energy calculated by the compute. Currently, only the +compute of style {pe} uses this option. See the doc pages for +"individual fixes"_fix.html for details. [Restrictions:] none diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 2c29dc3fa5..3848ed32a7 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -105,9 +105,8 @@ f_ID keyword and accessing a fix that does time-averaging such as theOptions invoked by the thermo_modify command can be used to set the one- or multi-line format of the print-out, the 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. +values for extensive quantities (ones which scale with the number of +atoms in the system), and the numeric precision of each printed value.
IMPORTANT NOTE: When you use a "thermo_style" command, all thermodynamic settings are restored to their default values, including @@ -119,8 +118,8 @@ use the thermo_modify command after it.
Several of the thermodynamic quantities require a temperature to be computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By -default this is done by using the "thermo_temp" compute which is -created when LAMMPS starts up, as if this command had been issued: +default this is done by using a temperature compute which is created +when LAMMPS starts up, as if this command had been issued:
compute thermo_temp all temp@@ -135,7 +134,7 @@ This is done via the thermo_modify command.
Several of the thermodynamic quantities require a pressure to be computed: "press", "enthalpy", "pxx", etc. By default this is done by -using the pressure compute which is created when LAMMPS starts up, as +using a pressure compute which is created when LAMMPS starts up, as if this command had been issued:
compute thermo_press all pressure thermo_temp @@ -150,8 +149,8 @@ that requires a pressure. This is done via the thermo_modify command.Several of the thermodynamic quantities require a potential energy to -be computed: "pe", "etotal", "ebond", etc. This is done by using the -"thermo_pe" compute which is created when LAMMPS starts up, as if this +be computed: "pe", "etotal", "ebond", etc. This is done by using a +pe compute which is created when LAMMPS starts up, as if this command had been issued:
compute thermo_pe all pe diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index cc14b1ae11..bb77136c43 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -99,9 +99,8 @@ f_ID keyword and accessing a fix that does time-averaging such as the Options invoked by the "thermo_modify"_thermo_modify.html command can be used to set the one- or multi-line format of the print-out, the 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. +values for extensive quantities (ones which scale with the number of +atoms in the system), and the numeric precision of each printed value. IMPORTANT NOTE: When you use a "thermo_style" command, all thermodynamic settings are restored to their default values, including @@ -113,8 +112,8 @@ use the thermo_modify command after it. Several of the thermodynamic quantities require a temperature to be computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By -default this is done by using the "thermo_temp" compute which is -created when LAMMPS starts up, as if this command had been issued: +default this is done by using a {temperature} compute which is created +when LAMMPS starts up, as if this command had been issued: compute thermo_temp all temp :pre @@ -129,7 +128,7 @@ This is done via the "thermo_modify"_thermo_modify.html command. Several of the thermodynamic quantities require a pressure to be computed: "press", "enthalpy", "pxx", etc. By default this is done by -using the pressure compute which is created when LAMMPS starts up, as +using a {pressure} compute which is created when LAMMPS starts up, as if this command had been issued: compute thermo_press all pressure thermo_temp :pre @@ -144,8 +143,8 @@ that requires a pressure. This is done via the "thermo_modify"_thermo_modify.html command. Several of the thermodynamic quantities require a potential energy to -be computed: "pe", "etotal", "ebond", etc. This is done by using the -"thermo_pe" compute which is created when LAMMPS starts up, as if this +be computed: "pe", "etotal", "ebond", etc. This is done by using a +{pe} compute which is created when LAMMPS starts up, as if this command had been issued: compute thermo_pe all pe :pre