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Using the LAMMPS GUI
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Using the LAMMPS GUI
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====================
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====================
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LAMMPS GUI is essentially a simple graphical text editor that is linked
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LAMMPS GUI is a simple graphical text editor that is linked to the
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to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
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:ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
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LAMMPS directly using the contents of the editor's text buffer as input.
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directly using the contents of the editor's text buffer as input.
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This is similar to what people usually would do to run LAMMPS using a
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This is similar to what people traditionally would do to run LAMMPS:
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regular text editor to edit the input and run the necessary command,
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using a regular text editor to edit the input and run the necessary
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possibly including the text editor, from a command line terminal window.
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commands, possibly including the text editor, too, from a command line
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That is quite effective when running LAMMPS on high-performance
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terminal window. That is quite effective when running LAMMPS on
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computing facilities and when you are very proficient with using the
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high-performance computing facilities and when you are very proficient
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command line. The main benefit of a GUI application is that this
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in using the command line. The main benefit of a GUI application is
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integrates very well with graphical desktop environments and many basic
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that this integrates well with graphical desktop environments and many
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tasks can be done directly from within the GUI without switching to a
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basic tasks can be done directly from within the GUI without switching
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text console and requiring external programs or scripts to extract data
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to a text console or requiring external programs or scripts to extract
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from the generated output. This makes it easier for beginners to get
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data from the generated output. This makes it easier for beginners to
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started running simple LAMMPS simulation and thus very suitable for
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get started running simple LAMMPS simulations and thus very suitable for
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tutorials on LAMMPS and then makes it easier to switch to a full
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tutorials on LAMMPS. But also makes it easier to switch to a full
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featured text editor and more sophisticated visualization and analysis
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featured text editor and more sophisticated visualization and analysis
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tools.
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tools.
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-----
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-----
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The following text provides a detailed tour of the features and
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The following text provides a detailed tour of the features and
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functionality of the LAMMPS GUI.
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functionality of the LAMMPS GUI. This document describes LAMMPS GUI
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version 1.2.
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Main window
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Main window
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-----------
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-----------
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@ -38,19 +39,19 @@ the following:
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There is the menu bar at the top, then the main editor buffer with the
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There is the menu bar at the top, then the main editor buffer with the
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input file contents in the center with line numbers on the left and the
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input file contents in the center with line numbers on the left and the
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input colored according to some LAMMPS syntax rules. At the bottom is
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input colored according to the LAMMPS input file syntax. At the bottom
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the status bar, which shows the status of LAMMPS execution on the right
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is the status bar, which shows the status of LAMMPS execution on the
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("Ready." when idle) and the current working directory on the left.
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left ("Ready." when idle) and the current working directory on the
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The size of the main window will be stored when exiting and restored
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right. The size of the main window will be stored when exiting and
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when starting again. The name of the current file in the buffer is
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restored when starting again. The name of the current file in the
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shown in the window title and the text `*modified*` is added in case
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buffer is shown in the window title and the text `*modified*` is added
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the buffer has modifications that are not yet saved to a file.
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in case the buffer has modifications that are not yet saved to a file.
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Opening Files
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Opening Files
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^^^^^^^^^^^^^
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^^^^^^^^^^^^^
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The LAMMPS GUI application will try to open the first command line
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The LAMMPS GUI application will try to open the first command line
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argument as input file; further arguments are ignored. When no
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argument as input file, further arguments are ignored. When no
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argument is given LAMMPS GUI will start with an empty buffer.
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argument is given LAMMPS GUI will start with an empty buffer.
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Files can also be opened via the ``File`` menu or by drag-and-drop
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Files can also be opened via the ``File`` menu or by drag-and-drop
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of a file from a file manager to the editor window. Only one
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of a file from a file manager to the editor window. Only one
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@ -64,18 +65,18 @@ Running LAMMPS
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^^^^^^^^^^^^^^
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^^^^^^^^^^^^^^
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From within the LAMMPS GUI main window LAMMPS can be started either from
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From within the LAMMPS GUI main window LAMMPS can be started either from
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the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on macOS).
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the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on
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LAMMPS is running in a separate thread, so the GUI will stay responsive
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macOS). LAMMPS is running in a separate thread, so the GUI will stay
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yet is capable to interact with the calculation and access its data.
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responsive and thus is capable to interact with the calculation and
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It is important to note, that LAMMPS is using the contents of the input
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access its data. It is important to note, that LAMMPS is using the
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buffer for the run, **not** the file. Thus if there are unsaved changes
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contents of the input buffer for the run, **not** the file it was read
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in the buffer, they will be used.
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from. If there are unsaved changes in the buffer, they *will* be used.
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.. image:: JPG/lammps-gui-running.png
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.. image:: JPG/lammps-gui-running.png
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:align: center
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:align: center
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:scale: 75%
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:scale: 75%
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While LAMMPS is running the contents of the status bar change: on the
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While LAMMPS is running, the contents of the status bar change: on the
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left side there is a text indicating that LAMMPS is running, which will
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left side there is a text indicating that LAMMPS is running, which will
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contain the selected number of threads, if thread-parallel acceleration
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contain the selected number of threads, if thread-parallel acceleration
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was selected in the ``Preferences`` dialog. On the right side, a
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was selected in the ``Preferences`` dialog. On the right side, a
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@ -105,12 +106,13 @@ snapshot image into an image viewer window.
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:align: center
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:align: center
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:scale: 50%
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:scale: 50%
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The image size and some image quality settings can be changed in the
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The image size, some default image quality settings, and some colors
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``Preferences`` dialog window. From the image viewer window further
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can be changed in the ``Preferences`` dialog window. From the image
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adjustments can be made: the image can be rotated, one can zoom in
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viewer window further adjustments can be made: high-quality rendering,
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or out, and it is possible to only display the atoms within a predefined
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antialiasing, display of box or axes, zoom factor. The the image can
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group (default is "all"). After each change the image is rendered
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be rotated horizontally and vertically and it is possible to only
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again and the display updated.
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display the atoms within a predefined group (default is "all").
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After each change, the image is rendered again and the display updated.
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Editor Functions
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Editor Functions
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@ -645,16 +645,16 @@ LAMMPS GUI
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Overview
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Overview
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^^^^^^^^
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^^^^^^^^
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|
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LAMMPS GUI is essentially a simple graphical text editor that is linked
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LAMMPS GUI is a simple graphical text editor that is linked to the
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to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
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:ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
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LAMMPS directly using the contents of the editor's text buffer as input.
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directly using the contents of the editor's text buffer as input.
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This is similar to what people usually would do to run LAMMPS using a
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This is similar to what people traditionally would do to run LAMMPS:
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regular text editor to edit the input and running the necessary
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using a regular text editor to edit the input and run the necessary
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commands, possibly including the text editor, from a command line
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commands, possibly including the text editor, too, from a command line
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terminal window. And this similarity is a design goal, making it easy
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terminal window. This similarity is a design goal. While making it easy
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for beginners to start with LAMMPS, but also making it easy to
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for beginners to start with LAMMPS, it is also the intention to simplify
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transition to use LAMMPS like most experienced users do.
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the transition to workflows like most experienced LAMMPS users do.
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All features have been extensively exposed to hotkeys, so that there is
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All features have been extensively exposed to hotkeys, so that there is
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also appeal for experienced LAMMPS users, too, especially for
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also appeal for experienced LAMMPS users, too, especially for
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