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Axel Kohlmeyer
2023-08-15 06:08:57 -04:00
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Using the LAMMPS GUI Using the LAMMPS GUI
==================== ====================
LAMMPS GUI is essentially a simple graphical text editor that is linked LAMMPS GUI is a simple graphical text editor that is linked to the
to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
LAMMPS directly using the contents of the editor's text buffer as input. directly using the contents of the editor's text buffer as input.
This is similar to what people usually would do to run LAMMPS using a This is similar to what people traditionally would do to run LAMMPS:
regular text editor to edit the input and run the necessary command, using a regular text editor to edit the input and run the necessary
possibly including the text editor, from a command line terminal window. commands, possibly including the text editor, too, from a command line
That is quite effective when running LAMMPS on high-performance terminal window. That is quite effective when running LAMMPS on
computing facilities and when you are very proficient with using the high-performance computing facilities and when you are very proficient
command line. The main benefit of a GUI application is that this in using the command line. The main benefit of a GUI application is
integrates very well with graphical desktop environments and many basic that this integrates well with graphical desktop environments and many
tasks can be done directly from within the GUI without switching to a basic tasks can be done directly from within the GUI without switching
text console and requiring external programs or scripts to extract data to a text console or requiring external programs or scripts to extract
from the generated output. This makes it easier for beginners to get data from the generated output. This makes it easier for beginners to
started running simple LAMMPS simulation and thus very suitable for get started running simple LAMMPS simulations and thus very suitable for
tutorials on LAMMPS and then makes it easier to switch to a full tutorials on LAMMPS. But also makes it easier to switch to a full
featured text editor and more sophisticated visualization and analysis featured text editor and more sophisticated visualization and analysis
tools. tools.
----- -----
The following text provides a detailed tour of the features and The following text provides a detailed tour of the features and
functionality of the LAMMPS GUI. functionality of the LAMMPS GUI. This document describes LAMMPS GUI
version 1.2.
Main window Main window
----------- -----------
@ -38,19 +39,19 @@ the following:
There is the menu bar at the top, then the main editor buffer with the There is the menu bar at the top, then the main editor buffer with the
input file contents in the center with line numbers on the left and the input file contents in the center with line numbers on the left and the
input colored according to some LAMMPS syntax rules. At the bottom is input colored according to the LAMMPS input file syntax. At the bottom
the status bar, which shows the status of LAMMPS execution on the right is the status bar, which shows the status of LAMMPS execution on the
("Ready." when idle) and the current working directory on the left. left ("Ready." when idle) and the current working directory on the
The size of the main window will be stored when exiting and restored right. The size of the main window will be stored when exiting and
when starting again. The name of the current file in the buffer is restored when starting again. The name of the current file in the
shown in the window title and the text `*modified*` is added in case buffer is shown in the window title and the text `*modified*` is added
the buffer has modifications that are not yet saved to a file. in case the buffer has modifications that are not yet saved to a file.
Opening Files Opening Files
^^^^^^^^^^^^^ ^^^^^^^^^^^^^
The LAMMPS GUI application will try to open the first command line The LAMMPS GUI application will try to open the first command line
argument as input file; further arguments are ignored. When no argument as input file, further arguments are ignored. When no
argument is given LAMMPS GUI will start with an empty buffer. argument is given LAMMPS GUI will start with an empty buffer.
Files can also be opened via the ``File`` menu or by drag-and-drop Files can also be opened via the ``File`` menu or by drag-and-drop
of a file from a file manager to the editor window. Only one of a file from a file manager to the editor window. Only one
@ -64,18 +65,18 @@ Running LAMMPS
^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^
From within the LAMMPS GUI main window LAMMPS can be started either from From within the LAMMPS GUI main window LAMMPS can be started either from
the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on macOS). the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on
LAMMPS is running in a separate thread, so the GUI will stay responsive macOS). LAMMPS is running in a separate thread, so the GUI will stay
yet is capable to interact with the calculation and access its data. responsive and thus is capable to interact with the calculation and
It is important to note, that LAMMPS is using the contents of the input access its data. It is important to note, that LAMMPS is using the
buffer for the run, **not** the file. Thus if there are unsaved changes contents of the input buffer for the run, **not** the file it was read
in the buffer, they will be used. from. If there are unsaved changes in the buffer, they *will* be used.
.. image:: JPG/lammps-gui-running.png .. image:: JPG/lammps-gui-running.png
:align: center :align: center
:scale: 75% :scale: 75%
While LAMMPS is running the contents of the status bar change: on the While LAMMPS is running, the contents of the status bar change: on the
left side there is a text indicating that LAMMPS is running, which will left side there is a text indicating that LAMMPS is running, which will
contain the selected number of threads, if thread-parallel acceleration contain the selected number of threads, if thread-parallel acceleration
was selected in the ``Preferences`` dialog. On the right side, a was selected in the ``Preferences`` dialog. On the right side, a
@ -105,12 +106,13 @@ snapshot image into an image viewer window.
:align: center :align: center
:scale: 50% :scale: 50%
The image size and some image quality settings can be changed in the The image size, some default image quality settings, and some colors
``Preferences`` dialog window. From the image viewer window further can be changed in the ``Preferences`` dialog window. From the image
adjustments can be made: the image can be rotated, one can zoom in viewer window further adjustments can be made: high-quality rendering,
or out, and it is possible to only display the atoms within a predefined antialiasing, display of box or axes, zoom factor. The the image can
group (default is "all"). After each change the image is rendered be rotated horizontally and vertically and it is possible to only
again and the display updated. display the atoms within a predefined group (default is "all").
After each change, the image is rendered again and the display updated.
Editor Functions Editor Functions

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Overview Overview
^^^^^^^^ ^^^^^^^^
LAMMPS GUI is essentially a simple graphical text editor that is linked LAMMPS GUI is a simple graphical text editor that is linked to the
to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
LAMMPS directly using the contents of the editor's text buffer as input. directly using the contents of the editor's text buffer as input.
This is similar to what people usually would do to run LAMMPS using a This is similar to what people traditionally would do to run LAMMPS:
regular text editor to edit the input and running the necessary using a regular text editor to edit the input and run the necessary
commands, possibly including the text editor, from a command line commands, possibly including the text editor, too, from a command line
terminal window. And this similarity is a design goal, making it easy terminal window. This similarity is a design goal. While making it easy
for beginners to start with LAMMPS, but also making it easy to for beginners to start with LAMMPS, it is also the intention to simplify
transition to use LAMMPS like most experienced users do. the transition to workflows like most experienced LAMMPS users do.
All features have been extensively exposed to hotkeys, so that there is All features have been extensively exposed to hotkeys, so that there is
also appeal for experienced LAMMPS users, too, especially for also appeal for experienced LAMMPS users, too, especially for