From c851b4ac548f699218ff7fcec4d0f26e95b58c53 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Aug 2010 15:27:57 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4476 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/thermo.html | 4 ++++ doc/thermo.txt | 4 ++++ doc/thermo_modify.html | 38 ++++++++++++++++++++++++++++++++++---- doc/thermo_modify.txt | 36 +++++++++++++++++++++++++++++++++--- 4 files changed, 75 insertions(+), 7 deletions(-) diff --git a/doc/thermo.html b/doc/thermo.html index 3884116f01..3255ee61bf 100644 --- a/doc/thermo.html +++ b/doc/thermo.html @@ -32,6 +32,10 @@ at the beginning and end. thermo_style and thermo_modify commands.

+

The timesteps on which thermo output is written can also be controlled +by a variable. See the thermo_modify +every command. +

Restrictions: none

Related commands: diff --git a/doc/thermo.txt b/doc/thermo.txt index 4fa05eb862..345637a904 100644 --- a/doc/thermo.txt +++ b/doc/thermo.txt @@ -29,6 +29,10 @@ The content and format of what is printed is controlled by the "thermo_style"_thermo_style.html and "thermo_modify"_thermo_modify.html commands. +The timesteps on which thermo output is written can also be controlled +by a "variable"_variable.html. See the "thermo_modify +every"_thermo_modify.html command. + [Restrictions:] none [Related commands:] diff --git a/doc/thermo_modify.html b/doc/thermo_modify.html index 5f87f8a7c5..92f530d6be 100644 --- a/doc/thermo_modify.html +++ b/doc/thermo_modify.html @@ -17,7 +17,8 @@

Examples: @@ -133,6 +135,33 @@ the temp keyword comes before the press keyword, then the new pressure compute specified by the press keyword will be unaffected by the temp setting.

+

The every keyword allows a variable to be specified which will +determine which timesteps thermodynamic output is generated. The +variable must be an equal-style variable, and is +specified as v_name, where "name" is the variable name. The variable +is evaluated at the beginning of a run to determine the next timestep +at which a dump snapshot will be written out. On that timestep, the +variable will be evaluated again to determine the next timestep, etc. +Thus the variable should return timestep values. See the stagger() +and logfreq() math functions for equal-style +variables, as examples of useful functions to use in +this context. Other similar math functions could easily be added as +options for equal-style variables. In addition, +thermodynamic output will always occur on the first and last timestep +of each run. +

+

For example, the following commands will output thermodynamic info at +timesteps 0,10,20,30,100,200,300,1000,2000,etc: +

+
variable	s equal logfreq(10,3,10)
+thermo_modify	1 every v_s 
+
+

Note that the every keyword overrides the output frequency setting +made by the thermo command, by setting it to 0. If the +thermo command is later used to set the output frequency +to a non-zero value, then the variable setting of the thermo_modify +every command will be overridden. +

Restrictions: none

Related commands: @@ -143,7 +172,8 @@ by the temp setting.

The option defaults are lost = error, norm = yes for unit style of lj, norm = no for unit style of real and metal, flush = no, -temp/press = compute IDs defined by thermo_style. +temp/press = compute IDs defined by thermo_style, every = non-variable +setting provided by the thermo command.

The defaults for the line and format options depend on the thermo style. For styles "one" and and "custom" the line and format defaults diff --git a/doc/thermo_modify.txt b/doc/thermo_modify.txt index eae2c31eb5..cf5c621fa9 100644 --- a/doc/thermo_modify.txt +++ b/doc/thermo_modify.txt @@ -13,7 +13,7 @@ thermo_modify command :h3 thermo_modify keyword value ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press}:l +keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press} or {every} :l {lost} value = {error} or {warn} or {ignore} {norm} value = {yes} or {no} {flush} value = {yes} or {no} @@ -22,7 +22,9 @@ keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press} M = integer from 1 to N, where N = # of quantities being printed string = C-style format string {temp} value = compute ID that calculates a temperature - {press} value = compute ID that calculates a pressure :pre + {press} value = compute ID that calculates a pressure + {every} value = v_name + v_name = an equal-style variable name :ule [Examples:] @@ -128,6 +130,33 @@ the {temp} keyword comes before the {press} keyword, then the new pressure compute specified by the {press} keyword will be unaffected by the {temp} setting. +The {every} keyword allows a variable to be specified which will +determine which timesteps thermodynamic output is generated. The +variable must be an "equal-style variable"_variable.html, and is +specified as v_name, where "name" is the variable name. The variable +is evaluated at the beginning of a run to determine the next timestep +at which a dump snapshot will be written out. On that timestep, the +variable will be evaluated again to determine the next timestep, etc. +Thus the variable should return timestep values. See the stagger() +and logfreq() math functions for "equal-style +variables"_variable.html, as examples of useful functions to use in +this context. Other similar math functions could easily be added as +options for "equal-style variables"_variable.html. In addition, +thermodynamic output will always occur on the first and last timestep +of each run. + +For example, the following commands will output thermodynamic info at +timesteps 0,10,20,30,100,200,300,1000,2000,etc: + +variable s equal logfreq(10,3,10) +thermo_modify 1 every v_s :pre + +Note that the {every} keyword overrides the output frequency setting +made by the "thermo"_thermo.html command, by setting it to 0. If the +"thermo"_thermo.html command is later used to set the output frequency +to a non-zero value, then the variable setting of the thermo_modify +every command will be overridden. + [Restrictions:] none [Related commands:] @@ -138,7 +167,8 @@ by the {temp} setting. The option defaults are lost = error, norm = yes for unit style of {lj}, norm = no for unit style of {real} and {metal}, flush = no, -temp/press = compute IDs defined by thermo_style. +temp/press = compute IDs defined by thermo_style, every = non-variable +setting provided by the "thermo"_thermo.html command. The defaults for the line and format options depend on the thermo style. For styles "one" and and "custom" the line and format defaults