forked from lijiext/lammps
132 lines
4.0 KiB
Plaintext
132 lines
4.0 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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jump command :h3
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[Syntax:]
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jump file label :pre
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file = filename of new input script to switch to
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label = optional label within file to jump to :ul
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[Examples:]
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jump newfile
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jump in.run2 runloop
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jump SELF runloop :pre
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[Description:]
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This command closes the current input script file, opens the file with
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the specified name, and begins reading LAMMPS commands from that file.
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Unlike the "include"_include.html command, the original file is not
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returned to, although by using multiple jump commands it is possible
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to chain from file to file or back to the original file.
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If the word "SELF" is used for the filename, then the current input
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script is re-opened and read again.
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IMPORTANT NOTE: The SELF option is not guaranteed to work when the
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current input script is being read through stdin (standard input),
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e.g.
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lmp_g++ < in.script :pre
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since the SELF option invokes the C-library rewind() call, which may
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not be supported for stdin on some systems or by some MPI
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implementations. This can be worked around by using the "-in
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command-line argument"_Section_start.html#start_7, e.g.
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lmp_g++ -in in.script :pre
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or by using the "-var command-line
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argument"_Section_start.html#start_7 to pass the script name as a
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variable to the input script. In the latter case, a
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"variable"_variable.html called "fname" could be used in place of
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SELF, e.g.
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lmp_g++ -var fname in.script < in.script :pre
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The 2nd argument to the jump command is optional. If specified, it is
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treated as a label and the new file is scanned (without executing
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commands) until the label is found, and commands are executed from
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that point forward. This can be used to loop over a portion of the
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input script, as in this example. These commands perform 10 runs,
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each of 10000 steps, and create 10 dump files named file.1, file.2,
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etc. The "next"_next.html command is used to exit the loop after 10
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iterations. When the "a" variable has been incremented for the tenth
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time, it will cause the next jump command to be skipped.
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variable a loop 10
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label loop
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dump 1 all atom 100 file.$a
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run 10000
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undump 1
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next a
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jump in.lj loop :pre
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If the jump {file} argument is a variable, the jump command can be
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used to cause different processor partitions to run different input
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scripts. In this example, LAMMPS is run on 40 processors, with 4
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partitions of 10 procs each. An in.file containing the example
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variable and jump command will cause each partition to run a different
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simulation.
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mpirun -np 40 lmp_ibm -partition 4x10 -in in.file :pre
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variable f world script.1 script.2 script.3 script.4
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jump $f :pre
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Here is an example of a loop which checks every 1000 steps if the
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system temperature has reached a certain value, and if so, breaks out
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of the loop to finish the run. Note that any variable could be
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checked, so long as it is current on the timestep when the run
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completes. As explained on the "variable"_variable.html doc page,
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this can be insured by includig the variable in thermodynamic output.
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variable myTemp equal temp
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label loop
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variable a loop 1000
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run 1000
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if "$\{myTemp\} < 300.0" then "jump SELF break"
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next a
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jump SELF loop
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label break
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print "ALL DONE" :pre
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Here is an example of a double loop which uses the if and
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"jump"_jump.html commands to break out of the inner loop when a
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condition is met, then continues iterating thru the outer loop.
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label loopa
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variable a loop 5
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label loopb
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variable b loop 5
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print "A,B = $a,$b"
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run 10000
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if "$b > 2" then "jump SELF break"
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next b
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jump in.script loopb
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label break
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variable b delete
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next a
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jump SELF loopa :pre
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[Restrictions:]
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If you jump to a file and it does not contain the specified label,
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LAMMPS will come to the end of the file and exit.
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[Related commands:]
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"variable"_variable.html, "include"_include.html, "label"_label.html,
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"next"_next.html
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[Default:] none
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