forked from lijiext/lammps
95 lines
2.9 KiB
Plaintext
95 lines
2.9 KiB
Plaintext
|
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||
|
|
|
||
|
|
:link(lws,http://lammps.sandia.gov)
|
||
|
|
:link(ld,Manual.html)
|
||
|
|
:link(lc,Section_commands.html#comm)
|
||
|
|
|
||
|
|
:line
|
||
|
|
|
||
|
|
next command :h3
|
||
|
|
|
||
|
|
[Syntax:]
|
||
|
|
|
||
|
|
next variables :pre
|
||
|
|
|
||
|
|
variables = one or more lower-case single-character variable names :ul
|
||
|
|
|
||
|
|
[Examples:]
|
||
|
|
|
||
|
|
next x
|
||
|
|
next a t x :pre
|
||
|
|
|
||
|
|
[Description:]
|
||
|
|
|
||
|
|
This command is used with variables defined by the
|
||
|
|
"variable"_variable.html command. It assigns the next value to the
|
||
|
|
variable from the variable's list, so that when $X is subsequently
|
||
|
|
substituted for in an input script command, the new value is used. X
|
||
|
|
is a single lower-case character from "a" to "z".
|
||
|
|
|
||
|
|
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.
|
||
|
|
|
||
|
|
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
|
||
|
|
"jump"_jump.html command encountered. This enables a loop containing
|
||
|
|
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.
|
||
|
|
|
||
|
|
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
|
||
|
|
in.polymer, 8 simulations would be run using data files from
|
||
|
|
directories run1 thru run8.
|
||
|
|
|
||
|
|
variable d index run1 run2 run3 run4 run5 run6 run7 run8
|
||
|
|
shell cd $d
|
||
|
|
read_data data.polymer
|
||
|
|
run 10000
|
||
|
|
shell cd ..
|
||
|
|
clear
|
||
|
|
next d
|
||
|
|
jump in.polymer :pre
|
||
|
|
|
||
|
|
If the variable "d" were of style {universe}, and the same in.polymer
|
||
|
|
input script were run on 3 partitions of processors, then the first 3
|
||
|
|
simulations would begin, one on each set of processors. Whichever
|
||
|
|
partition finished first, it would assign variable "d" the 4th value
|
||
|
|
and run another simulation, and so forth until all 8 simulations were
|
||
|
|
finished.
|
||
|
|
|
||
|
|
Jump and next commands can also be nested to enable multi-level loops.
|
||
|
|
For example, this script will run 15 simulations in a double loop.
|
||
|
|
|
||
|
|
variable i loop 3
|
||
|
|
variable j loop 5
|
||
|
|
clear
|
||
|
|
...
|
||
|
|
read_data data.polymer.$i$j
|
||
|
|
print Running simulation $i.$j
|
||
|
|
run 10000
|
||
|
|
next j
|
||
|
|
jump in.script
|
||
|
|
next i
|
||
|
|
jump in.script
|
||
|
|
|
||
|
|
[Restrictions:] none
|
||
|
|
|
||
|
|
[Related commands:]
|
||
|
|
|
||
|
|
"jump"_jump.html, "include"_include.html, "shell"_shell.html,
|
||
|
|
"variable"_variable.html,
|
||
|
|
|
||
|
|
[Default:] none
|