Using LAMMPS on Windows 10 with WSL
###################################

**written by Richard Berger**

----------

It's always been tricky for us to have LAMMPS users and developers work on
Windows. We primarily develop LAMMPS to run on Linux clusters. To teach
LAMMPS in workshop settings, we had to redirect Windows users to
Linux Virtual Machines such as VirtualBox or Unix-like compilation with
Cygwin.

With the latest updates in Windows 10 (Version 2004, Build 19041 or
higher), Microsoft has added a new way to work on Linux-based code. The
`Windows Subsystem for Linux (WSL)
<https://learn.microsoft.com/en-us/windows/wsl/>`_.  With WSL Version 2,
you now get a Linux Virtual Machine that transparently integrates into
Windows.  All you need is to ensure you have the latest Windows updates
installed and enable this new feature.  Linux VMs are then easily
installed using the Microsoft Store.

In this tutorial, I'll show you how to set up and compile LAMMPS for both serial
and MPI usage in WSL2.

Installation
============

Upgrade to the latest Windows 10
--------------------------------

Type "Updates" in Windows Start and select "Check for Updates".

.. image:: img/wsl_tutorial/updates.png
   :scale: 50%

Install all pending updates and reboot your system as many times as
necessary. Continue until your Windows installation is updated.

.. image:: img/wsl_tutorial/windows_update.png
   :scale: 50%

Verify your system has at least **version 2004 and build 19041 or later**. You
can find this information by clicking on "OS build info".

.. image:: img/wsl_tutorial/osinfo.png
   :scale: 50%

Enable WSL
----------
Next, we must install two additional Windows features to enable WSL support.
Open a PowerShell window as an administrator. Type "PowerShell" in Windows
Start and select "Run as Administrator".

.. image:: img/wsl_tutorial/powershell.png
   :scale: 50%

Windows will ask you for administrator access. After you accept a new command
line window will appear. Type in the following command to install WSL:

.. code-block::

   dism.exe /online /enable-feature /featurename:Microsoft-Windows-Subsystem-Linux /all /norestart

.. image:: img/wsl_tutorial/wsl_install1.png

Next, enable the VirtualMachinePlatform feature using the following command:

.. code-block::

   dism.exe /online /enable-feature /featurename:VirtualMachinePlatform /all /norestart

.. image:: img/wsl_tutorial/wsl_install2.png

Finally, reboot your system.

Update WSL kernel component
---------------------------

Download and install the :download:`WSL Kernel Component Update <https://wslstorestorage.blob.core.windows.net/wslblob/wsl_update_x64.msi>`.
Afterwards, reboot your system.

Set WSL2 as default
-------------------

Again, open PowerShell as administrator and run the following command:

.. code-block:: powershell

   wsl --set-default-version 2

This command ensures that all future Linux installations will use WSL version 2.

.. image:: img/wsl_tutorial/wsl_install3.png

Install a Linux Distribution
----------------------------
Next, we need to install a Linux distribution via the Microsoft Store.
Install `Ubuntu 20.04 LTS <ms-windows-store://pdp/?ProductId=9n6svws3rx71>`_.
Once installed, you can launch it like any other application from the Start
Menu.

.. image:: img/wsl_tutorial/ubuntu_in_store.png
   :scale: 50%

Initial Setup
^^^^^^^^^^^^^
The first time you launch the Ubuntu Linux console, it will prompt you for a
UNIX username and password. You will need this password to perform :code:`sudo`
commands later. Once completed, your Linux shell is ready for use. All your
actions and commands will run as the Linux user you specified.

.. image:: img/wsl_tutorial/first_login.png
   :scale: 50%

Windows Explorer / WSL integration
==================================

Your Linux installation will have its own Linux filesystem, which contains
the Ubuntu files. Your Linux user will have a regular Linux home directory in
:code:`/home/<USERNAME>`. This directory is different from your Windows User
directory. Windows and Linux filesystems are connected through WSL.

All hard drives in Windows are accessible in the :code:`/mnt` directory in Linux.
E.g., WSL maps the :code:`C` hard drive to the :code:`/mnt/c` directory. That means you
can access your Windows User directory in :code:`/mnt/c/Users/<WINDOWS_USERNAME>`.

The Windows Explorer can also access the Linux filesystem. To illustrate this
integration, open an Ubuntu console and navigate to a directory of your
choice. To view this location in Windows Explorer, use the :code:`explorer.exe .`
command (do not forget the final dot!).

.. image:: img/wsl_tutorial/wsl_integration.png
   :scale: 50%

--------

Compiling LAMMPS
================

You now have a fully functioning Ubuntu installation and can follow most
guides to install LAMMPS on a Linux system. Here are some of the essential
steps to follow:

Install prerequisite packages
-----------------------------

Before we can begin, we need to download the necessary compiler toolchain and
libraries to compile LAMMPS. In our Ubuntu-based Linux installation, we will
use the :code:`apt` package manager to install additional packages.

First, upgrade all existing packages using :code:`apt update` and :code:`apt upgrade`.

.. code-block:: bash

   sudo apt update
   sudo apt upgrade -y

Next, install the following packages with :code:`apt install`:


.. code-block:: bash

   sudo apt install -y cmake build-essential ccache gfortran openmpi-bin libopenmpi-dev \
                       libfftw3-dev libjpeg-dev libpng-dev python3-dev python3-pip \
                       python3-virtualenv libblas-dev liblapack-dev libhdf5-serial-dev \
                       hdf5-tools

Download LAMMPS
---------------

Obtain a copy of the LAMMPS source code and go into it using the :code:`cd` command.

Option 1: Download a LAMMPS tarball using wget
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. code-block:: bash

   wget https://github.com/lammps/lammps/archive/stable_3Mar2020.tar.gz
   tar xvzf stable_3Mar2020.tar.gz
   cd lammps

Option 2: Download a LAMMPS development version from GitHub
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. code-block:: bash

   git clone --depth=1 https://github.com/lammps/lammps.git
   cd lammps


Configure and Compile LAMMPS with CMake
---------------------------------------

A beginner-friendly way to compile LAMMPS is to use CMake. Create a :code:`build`
directory to compile LAMMPS and move into it. This directory will store the
build configuration and any binaries generated during compilation.

.. code-block:: bash

   mkdir build
   cd build

There are countless ways to compile LAMMPS. It is beyond the scope of this
tutorial. If you want to find out more about what can be enabled, please
consult the extensive `documentation <https://docs.lammps.org/Build_cmake.html>`_.

To compile a minimal version of LAMMPS, we're going to use a preset.
Presets are a way to specify a collection of CMake options using a file.

.. code-block:: bash

   cmake ../cmake/presets/basic.cmake ../cmake

This command configures the build and generates the necessary Makefiles. To compile the binary, run the make command.

.. code-block:: bash

   make -j 4

The :code:`-j` option specifies how many parallel processes will perform the
compilation. This option can significantly speed up compilation times. Use a
number that corresponds to the number of processors in your system.

After the compilation completes successfully, you will have an executable
called :code:`lmp` in the :code:`build` directory.

.. image:: img/wsl_tutorial/compilation_result.png
   :scale: 50%

Please take note of the absolute path of your :code:`build` directory. You will
need to know the location to execute the LAMMPS binary later.

One way of getting the absolute path of the current directory is through the
:code:`$PWD` variable:

.. code-block:: bash

   # prints out the current value of the PWD variable
   echo $PWD

Let us save this value in a temporary variable :code:`LAMMPS_BUILD_DIR` for future use:

.. code-block:: bash

   LAMMPS_BUILD_DIR=$PWD

The full path of the LAMMPS binary then is :code:`$LAMMPS_BUILD_DIR/lmp`.

------------

Running an example script
=========================

Now that we have a LAMMPS binary, we will run a script from the examples folder.

Switch into the :code:`examples/melt` folder:

.. code-block::

   cd ../examples/melt

To run this example in serial, use the following command line:

.. code-block::

   $LAMMPS_BUILD_DIR/lmp -in in.melt

To run the same script in parallel using MPI with 4 processes, do the following:

.. code-block:: bash

   mpirun -np 4 $LAMMPS_BUILD_DIR/lmp -in in.melt

If you run LAMMPS for the first time, the Windows Firewall might prompt you
to confirm access. LAMMPS is accessing the network stack to enable parallel
computation. Allow the access.

.. image:: img/wsl_tutorial/windows_firewall.png
   :scale: 75%

In either serial or MPI case, LAMMPS executes and will output something similar to this:

.. code-block::

   LAMMPS (30 Jun 2020)
   ...
   ...
   ...
   Total # of neighbors = 151513
   Ave neighs/atom = 37.878250
   Neighbor list builds = 12
   Dangerous builds not checked
   Total wall time: 0:00:00

**Congratulations! You've successfully compiled and executed LAMMPS on WSL!**

Final steps
===========

It is cumbersome to always specify the path of your LAMMPS binary. You can
avoid this by adding the absolute path of your :code:`build` directory to your PATH
environment variable.

.. code-block:: bash

   export PATH=$LAMMPS_BUILD_DIR:$PATH

You can then run LAMMPS input scripts like this:

.. code-block:: bash

   lmp -in in.melt

or

.. code-block:: bash

   mpirun -np 4 lmp -in in.melt

.. note::

   The value of this :code:`PATH` variable will disappear once you close your
   console window. To persist this setting edit the :code:`$HOME/.bashrc` file using your
   favorite text editor and add this line:

   .. code-block:: bash

      export PATH=/full/path/to/your/lammps/build:$PATH

   **Example:**
   If the LAMMPS executable `lmp` has the following absolute path:

   .. code-block:: bash

      /home/<USERNAME>/lammps/build/lmp

   the :code:`PATH` variable should be:


   .. code-block:: bash

      export PATH=/home/<USERNAME>/lammps/build:$PATH

   Once set up, all your Ubuntu consoles will always have access to your :code:`lmp`
   binary without having to specify its location.

Conclusion
==========
I hope this gives you good overview on how to start compiling and running LAMMPS on
Windows. WSL makes preparing and running scripts on Windows a much better
experience.

If you are completely new to Linux, I highly recommend investing some time in
studying Linux online tutorials. E.g., tutorials about Bash Shell and Basic
Unix commands (e.g., `Linux Journey <https://linuxjourney.com/>`_). Acquiring
these skills will make you much more productive in this environment.

.. seealso::

   * `Windows Subsystem for Linux Documentation <https://docs.microsoft.com/en-us/windows/wsl/>`_
