108 lines
4.4 KiB
Plaintext
108 lines
4.4 KiB
Plaintext
The LAMMPS Shell. An enhanced LAMMPS executable for interactive sessions.
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Overview
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========
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This is a program that functions very similar to the regular LAMMPS
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executable but has several modifications and additions that make it
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more powerful for interactive sessions, i.e. where you type LAMMPS
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commands from the prompt instead of reading them from a file.
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- It uses the readline and history libraries to provide command line
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editing and context aware TAB-expansion (details on that below).
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- When processing an input file with the '-in' or '-i' flag from the
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command line, it does not exit at the end of that input file but
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stops at a prompt, so that additional commands can be issued
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- Errors will not abort the shell but return to the prompt.
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- It has additional commands aimed at interactive use (details below).
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- Interrupting a calculation with CTRL-C will not terminate the
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session but rather enforce a timeout to cleanly stop an ongoing
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run (more info on timeouts is in the timer command documentation).
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These enhancements makes the LAMMPS shell an attractive choice for
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interactive LAMMPS sessions in graphical user interfaces.
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TAB-expansion
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=============
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When writing commands interactively at the shell prompt, you can hit
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the TAB key at any time to try and complete the text. This completion
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is context aware and will expand any first word only to commands
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available in that executable.
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- For style commands it will expand to available styles of the
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corresponding category (e.g. pair styles after a pair_style command).
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- For "compute", "fix", or "dump" it will also expand only to already
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defined groups for the group-ID keyword.
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- For commands like "compute_modify", "fix_modify", or "dump_modify"
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it will expand to known compute/fix/dump IDs only.
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- When typing references to computes, fixes, or variables with a
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"c_", "f_", or "v_" prefix, respectively, then the expansion will
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to known compute/fix IDs and variable names. Variable name expansion
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is also available for the ${name} variable syntax.
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- In all other cases, expansion will be performed on filenames.
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Command line editing and history
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================================
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When typing commands, command line editing similar to what BASH
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provides is available. Thus it is possible to move around the
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currently line and perform various cut and insert and edit operations.
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Previous commands can be retrieved by scrolling up (and down)
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or searching (e.g. with CTRL-r).
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Also history expansion through using the exclamation mark '!'
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can be performed. Examples: '!!' will be replaced with the previous
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command, '!-2' will repeat the command before that, '!30' will be
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replaced with event number 30 in the command history list, and
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'!run' with the last command line that started with "run". Adding
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a ":p" to such a history expansion will result that the expansion is
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printed and added to the history list, but NOT executed.
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On exit the LAMMPS shell will write the history list to a file
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".lammps_history" in the current working directory. If such a
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file exists when the LAMMPS shell is launched it will be read to
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populate the history list.
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This is realized via the readline library and can thus be customized
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with an ".inputrc" file in the home directory. For application specific
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customization, the LAMMPS shell uses the name "lammps-shell".
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For more information about using and customizing an application using
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readline, please see the available documentation at:
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http://www.gnu.org/s/readline/#Documentation
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Additional commands
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===================
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The followind commands are added to the LAMMPS shell on top of the
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regular LAMMPS commands:
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- help (or ?) print a brief help message
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- history display the current command history list
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- clear_history wipe out the current command history list
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- |<command> execute <command> as a shell command and return to the command prompt
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- exit exit the LAMMPS shell cleanly (unlike the "quit" command)
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Compilation
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===========
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Compilation of the LAMMPS shell can be enabled by setting the CMake
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variable BUILD_LAMMPS_SHELL to "on" or using the makefile in the
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tools/lammps-shell folder to compile after building LAMMPS using
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the conventional make procedure. The makefile will likely need
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customization depending on the features and settings used for
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compiling LAMMPS.
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Limitations
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===========
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The LAMMPS shell was not designed for use with MPI parallelization
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via "mpirun" or "mpiexec" or "srun".
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