All variables in a single next command must be the same style: -index, loop, or universe. Equal- or world-style variables -cannot be incremented by a next command. +index, loop, universe, or uloop. Equal- or world-style +variables cannot be incremented by a next command.
When any of the variables in the next command has no more values, a flag is set that causes the input script to skip the next @@ -43,15 +43,15 @@ a next command to exit.
When the next command is used with index- or loop-style variables, the next value is assigned to the variable for all processors. When -the next command is used with universe-style variables, the next -value is assigned to whichever processor partition executes the -command first. All processors in the partition are assigned the same -value. Running LAMMPS on multiple partitions of processors via the -"-partition" command-line switch is described in this -section of the manual. Universe-style -variables are incremented using the files "tmp.lammps.variable" and -"tmp.lammps.variable.lock" which you will see in your directory during -such a LAMMPS run. +the next command is used with universe- or uloop-style variables, +the next value is assigned to whichever processor partition executes +the command first. All processors in the partition are assigned the +same value. Running LAMMPS on multiple partitions of processors via +the "-partition" command-line switch is described in this +section of the manual. Universe- and +uloop-style variables are incremented using the files +"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will +see in your directory during such a LAMMPS run.
Here is an example of running a series of simulations using the next command with an index-style variable. If this input script is named diff --git a/doc/next.txt b/doc/next.txt index 0aa0852173..ea6e1861ef 100644 --- a/doc/next.txt +++ b/doc/next.txt @@ -30,8 +30,8 @@ to "z", it can be used in an input script command as $a or $z. If it is multiple letters, it can be used as ${myTemp}. All variables in a single next command must be the same style: -{index}, {loop}, or {universe}. {Equal}- or {world}-style variables -cannot be incremented by a next command. +{index}, {loop}, {universe}, or {uloop}. {Equal}- or {world}-style +variables cannot be incremented by a next command. When any of the variables in the next command has no more values, a flag is set that causes the input script to skip the next @@ -40,15 +40,15 @@ a next command to exit. When the next command is used with {index}- or {loop}-style variables, the next value is assigned to the variable for all processors. When -the next command is used with {universe}-style variables, the next -value is assigned to whichever processor partition executes the -command first. All processors in the partition are assigned the same -value. Running LAMMPS on multiple partitions of processors via the -"-partition" command-line switch is described in "this -section"_Section_start.html#2_4 of the manual. {Universe}-style -variables are incremented using the files "tmp.lammps.variable" and -"tmp.lammps.variable.lock" which you will see in your directory during -such a LAMMPS run. +the next command is used with {universe}- or {uloop}-style variables, +the next value is assigned to whichever processor partition executes +the command first. All processors in the partition are assigned the +same value. Running LAMMPS on multiple partitions of processors via +the "-partition" command-line switch is described in "this +section"_Section_start.html#2_4 of the manual. {Universe}- and +{uloop}-style variables are incremented using the files +"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will +see in your directory during such a LAMMPS run. Here is an example of running a series of simulations using the next command with an {index}-style variable. If this input script is named diff --git a/doc/variable.html b/doc/variable.html index c3a7cc2bfd..1121788d77 100644 --- a/doc/variable.html +++ b/doc/variable.html @@ -30,7 +30,8 @@ fx[1], fy[2005], fz[1] keywords = same keywords (mostly) as in thermo_style custom command world args = one string for each partition of processors - universe args = one or more strings + universe args = one or more strings + uloop args = N = integer size of loop @@ -42,7 +43,8 @@ variable beta equal div(temp,3.0) variable b1 equal add(x[234],mult(0.5,lx)) variable b equal xcm(mol1,x) variable temp world 300.0 310.0 320.0 330.0 -variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 +variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 +variable x uloop 15
Description:
@@ -56,8 +58,8 @@ variable's value. The variable name can be referenced in the input script as $x if the name "x" is a single character, or as ${LoopVar} if the name "LoopVar" is one or more characters. -As described below, for variable styles index, loop, and -universe, the value assigned to a variable can be incremented via +
As described below, for variable styles index, loop, universe, +and uloop, the value assigned to a variable can be incremented via the next command. When there are no more values to assign, the variable is "exhausted" and a flag is set that causes the next jump command encountered in the input script to be @@ -65,13 +67,17 @@ skipped. This enables the construction of simple loops in the input script that are iterated over and exited from.
When a variable command is encountered for a variable that has already -been specified, the command is skipped. This is the case for all -variable styles except equal, so that equal-style variable names -can be re-used and re-defined anytime. Skipping allows you to loop -over the same input script many times without re-defining your -variables. When a variable is exhausted via the next -command, it is then available to be re-defined in a subsequent -variable command. +been specified, the command is ignored. This allows an input script +with a variable command to be processed multiple times; see the +jump or include commands. It also means +that the use of the command-line switch -var will override a +corresponding variable setting in the input script. +
+There are two exceptions to this rule. The first is for equal style +variables. They are re-defined each time a variable command using an +equal-style variable is encountered. Also, if a variable is iterated +on to the end of its list via the next command, it is +available to be re-defined in a subsequent variable command.
For the index style, one or more strings are specified. Initially, the 1st string is assigned to the variable. Each time a @@ -82,10 +88,12 @@ value) by using the command-line switch -var; see next command is -used with the variable name, the next string ("2", "3", etc) is -assigned. All processors assign the same string to the variable. +strings are the integers from 1 to N. This allows you to generate a +long list of runs (e.g. 1000) without having to list N values in your +input script. Initially, the string "1" is assigned to the variable. +Each time a next command is used with the variable name, +the next string ("2", "3", etc) is assigned. All processors assign +the same string to the variable.
For the equal style, a single string is specified which represents an equation that will be evaluated afresh each time the variable is @@ -166,12 +174,10 @@ they are all finished. Universe-style variables are incremented using the files "tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will see in your directory during such a LAMMPS run.
-If a variable command is encountered when the variable has already -been defined, the command is ignored. Thss allows an input script -with a variable command to be processed multiple times; see the -jump or include commands. It also means -that the use of the command-line switch -var will override a -corresponding variable setting in the input script. +
The uloop style is identical to the universe style except that the +strings are the integers from 1 to N. This allows you to generate a +long list of runs (e.g. 1000) without having to list N values in your +input script.
Restrictions:
diff --git a/doc/variable.txt b/doc/variable.txt index 7a2174417e..2d52d22fd6 100644 --- a/doc/variable.txt +++ b/doc/variable.txt @@ -25,7 +25,8 @@ style = {index} or {loop} or {equal} or {world} or {universe} :l fx\[1\], fy\[2005\], fz\[1\] keywords = same keywords (mostly) as in "thermo_style custom"_thermo_style.html command {world} args = one string for each partition of processors - {universe} args = one or more strings :pre + {universe} args = one or more strings + {uloop} args = N = integer size of loop :pre :ule [Examples:] @@ -36,7 +37,8 @@ variable beta equal div(temp,3.0) variable b1 equal add(x\[234\],mult(0.5,lx)) variable b equal xcm(mol1,x) variable temp world 300.0 310.0 320.0 330.0 -variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 :pre +variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 +variable x uloop 15 :pre [Description:] @@ -50,8 +52,8 @@ variable's value. The variable name can be referenced in the input script as $x if the name "x" is a single character, or as $\{LoopVar\} if the name "LoopVar" is one or more characters. -As described below, for variable styles {index}, {loop}, and -{universe}, the value assigned to a variable can be incremented via +As described below, for variable styles {index}, {loop}, {universe}, +and {uloop}, the value assigned to a variable can be incremented via the "next"_next.html command. When there are no more values to assign, the variable is "exhausted" and a flag is set that causes the next "jump"_jump.html command encountered in the input script to be @@ -59,13 +61,17 @@ skipped. This enables the construction of simple loops in the input script that are iterated over and exited from. When a variable command is encountered for a variable that has already -been specified, the command is skipped. This is the case for all -variable styles except {equal}, so that {equal}-style variable names -can be re-used and re-defined anytime. Skipping allows you to loop -over the same input script many times without re-defining your -variables. When a variable is exhausted via the "next"_next.html -command, it is then available to be re-defined in a subsequent -variable command. +been specified, the command is ignored. This allows an input script +with a variable command to be processed multiple times; see the +"jump"_jump.html or "include"_include.html commands. It also means +that the use of the command-line switch -var will override a +corresponding variable setting in the input script. + +There are two exceptions to this rule. The first is for {equal} style +variables. They are re-defined each time a variable command using an +equal-style variable is encountered. Also, if a variable is iterated +on to the end of its list via the "next"_next.html command, it is +available to be re-defined in a subsequent variable command. For the {index} style, one or more strings are specified. Initially, the 1st string is assigned to the variable. Each time a @@ -76,10 +82,12 @@ value) by using the command-line switch -var; see "this section"_Section_start.html#2_4 for details. The {loop} style is identical to the {index} style except that the -strings are the integers from 1 to N. Initially, the string "1" is -assigned to the variable. Each time a "next"_next.html command is -used with the variable name, the next string ("2", "3", etc) is -assigned. All processors assign the same string to the variable. +strings are the integers from 1 to N. This allows you to generate a +long list of runs (e.g. 1000) without having to list N values in your +input script. Initially, the string "1" is assigned to the variable. +Each time a "next"_next.html command is used with the variable name, +the next string ("2", "3", etc) is assigned. All processors assign +the same string to the variable. For the {equal} style, a single string is specified which represents an equation that will be evaluated afresh each time the variable is @@ -166,12 +174,10 @@ they are all finished. {Universe}-style variables are incremented using the files "tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will see in your directory during such a LAMMPS run. -If a variable command is encountered when the variable has already -been defined, the command is ignored. Thss allows an input script -with a variable command to be processed multiple times; see the -"jump"_jump.html or "include"_include.html commands. It also means -that the use of the command-line switch -var will override a -corresponding variable setting in the input script. +The {uloop} style is identical to the {universe} style except that the +strings are the integers from 1 to N. This allows you to generate a +long list of runs (e.g. 1000) without having to list N values in your +input script. [Restrictions:]