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< title > shell command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_commands.html" > 3. Commands< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_packages.html" > 4. Packages< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_accelerate.html" > 5. Accelerating LAMMPS performance< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_perf.html" > 8. Performance & scalability< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_tools.html" > 9. Additional tools< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
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< li > shell command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
< a href = "Section_commands.html#comm" > Commands< / a >
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< div class = "section" id = "shell-command" >
< span id = "index-0" > < / span > < h1 > shell command< a class = "headerlink" href = "#shell-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > shell cmd args
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< ul class = "simple" >
< li > cmd = < em > cd< / em > or < em > mkdir< / em > or < em > mv< / em > or < em > rm< / em > or < em > rmdir< / em > or < em > putenv< / em > or arbitrary command< / li >
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< pre class = "literal-block" >
< em > cd< / em > arg = dir
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dir = directory to change to
< em > mkdir< / em > args = dir1 dir2 ...
dir1,dir2 = one or more directories to create
< em > mv< / em > args = old new
old = old filename
new = new filename
< em > rm< / em > args = file1 file2 ...
file1,file2 = one or more filenames to delete
< em > rmdir< / em > args = dir1 dir2 ...
dir1,dir2 = one or more directories to delete
< em > putenv< / em > args = var1=value1 var2=value2
var=value = one of more definitions of environment variables
anything else is passed as a command to the shell for direct execution
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< / pre >
< / div >
< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > shell cd sub1
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shell cd ..
shell mkdir tmp1 tmp2 tmp3
shell rmdir tmp1
shell mv log.lammps hold/log.1
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shell rm TMP/file1 TMP/file2
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shell putenv LAMMPS_POTENTIALS=../../potentials
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shell my_setup file1 10 file2
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shell my_post_process 100 dump.out
< / pre > < / div >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Execute a shell command. A few simple file-based shell commands are
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supported directly, in Unix-style syntax. Any command not listed
above is passed as-is to the C-library system() call, which invokes
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the command in a shell.< / p >
< p > This is means to invoke other commands from your input script. For
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example, you can move files around in preparation for the next section
of the input script. Or you can run a program that pre-processes data
for input into LAMMPS. Or you can run a program that post-processes
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LAMMPS output data.< / p >
< p > With the exception of < em > cd< / em > , all commands, including ones invoked via a
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system() call, are executed by only a single processor, so that
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files/directories are not being manipulated by multiple processors.< / p >
< p > The < em > cd< / em > cmd executes the Unix “ cd” command to change the working
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directory. All subsequent LAMMPS commands that read/write files will
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use the new directory. All processors execute this command.< / p >
< p > The < em > mkdir< / em > cmd executes the Unix “ mkdir” command to create one or
more directories.< / p >
< p > The < em > mv< / em > cmd executes the Unix “ mv” command to rename a file and/or
move it to a new directory.< / p >
< p > The < em > rm< / em > cmd executes the Unix “ rm” command to remove one or more
files.< / p >
< p > The < em > rmdir< / em > cmd executes the Unix “ rmdir” command to remove one or
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more directories. A directory must be empty to be successfully
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removed.< / p >
< p > The < em > putenv< / em > cmd defines or updates an environment variable directly.
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Since this command does not pass through the shell, no shell variable
expansion or globbing is performed, only the usual substitution for
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LAMMPS variables defined with the < a class = "reference internal" href = "variable.html" > < em > variable< / em > < / a > command is
performed. The resulting string is then used literally.< / p >
< p > Any other cmd is passed as-is to the shell along with its arguments as
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one string, invoked by the C-library system() call. For example,
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these lines in your input script:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > variable n equal 10
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variable foo string file2
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shell my_setup file1 $n ${foo}
< / pre > < / div >
< / div >
< p > would be the same as invoking< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > % my_setup file1 10 file2
< / pre > < / div >
< / div >
< p > from a command-line prompt. The executable program “ my_setup” is run
with 3 arguments: file1 10 file2.< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > LAMMPS does not detect errors or print warnings when any of these
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commands execute. E.g. if the specified directory does not exist,
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executing the < em > cd< / em > command will silently do nothing.< / p >
< p > < strong > Related commands:< / strong > none< / p >
< p > < strong > Default:< / strong > none< / p >
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