Lammps Instructions
LAMMPS Instructions
Preparation
1. Install the latest version of Ubuntu onto your machine. See the Help Desk in the VCC for assistance.
Downloading LAMMPS
1. Go to the LAMMPS download website and download the LAMMPS C++ version
<http://lammps.sandia.gov/download.html>
1. Save the compressed file to your desktop. (((SEE PICTURE 1))) 2. Right-click on the compressed file (“lammps.tar.gz”) and select the option “ Extract here...” from the pull down menu 3. Delete the compressed file on your desktop. So only the uncompressed folder remains. 4. Rename the uncompressed folder “lammps”, this will be handy when using the terminal, to rename a file in Ubuntu, simply right click the folder and select “Rename...”
Making LAMMPS
For the purpose of this tutorial, you will be making the debian version of lammps. There are many methods for making LAMMPS; however, the most appropriate and simple method is through debian. 1. Go to System > Administration > Synaptic Package Manager (requires password) 1. Quick Search for “python-debian” and install this package if not already done (((SEE PICTURE 2))) 2. On your desktop, open lammps > src > change_box.cpp 3. At the top of the file with the other includes, add in “#include <cstring>” without quotations 4. Save and close change_box.cpp 5. Open up the terminal and type in the following commands one line at a time
(((Note: To open terminal: Applications > Accessories > Terminal))) (((SEE PICTURE 3)))
(Line 1) sudo apt-get install build-essential mpich-bin libmpich1.0-dev mpi-doc fftw2 fftw-dev libxaw7-dev
(Line 2) cd ~/Desktop/lammps/src
(Line 3) make debian
6. With no errors, you are done, if errors occur, please consult the documentation on the LAMMPS website
<http://lammps.sandia.gov/>
Running LAMMPS
For the purpose of this tutorial, I will go through how to run through the “melt” examples in LAMMPS
Preparation
1. Install the latest version of Ubuntu onto your machine. See the Help Desk in the VCC for assistance.
Downloading LAMMPS
1. Go to the LAMMPS download website and download the LAMMPS C++ version
<http://lammps.sandia.gov/download.html>
1. Save the compressed file to your desktop. (((SEE PICTURE 1))) 2. Right-click on the compressed file (“lammps.tar.gz”) and select the option “ Extract here...” from the pull down menu 3. Delete the compressed file on your desktop. So only the uncompressed folder remains. 4. Rename the uncompressed folder “lammps”, this will be handy when using the terminal, to rename a file in Ubuntu, simply right click the folder and select “Rename...”
Making LAMMPS
For the purpose of this tutorial, you will be making the debian version of lammps. There are many methods for making LAMMPS; however, the most appropriate and simple method is through debian. 1. Go to System > Administration > Synaptic Package Manager (requires password) 1. Quick Search for “python-debian” and install this package if not already done (((SEE PICTURE 2))) 2. On your desktop, open lammps > src > change_box.cpp 3. At the top of the file with the other includes, add in “#include <cstring>” without quotations 4. Save and close change_box.cpp 5. Open up the terminal and type in the following commands one line at a time
(((Note: To open terminal: Applications > Accessories > Terminal))) (((SEE PICTURE 3)))
(Line 1) sudo apt-get install build-essential mpich-bin libmpich1.0-dev mpi-doc fftw2 fftw-dev libxaw7-dev
(Line 2) cd ~/Desktop/lammps/src
(Line 3) make debian
6. With no errors, you are done, if errors occur, please consult the documentation on the LAMMPS website
<http://lammps.sandia.gov/>
Running LAMMPS
For the purpose of this tutorial, I will go through how to run through the “melt” examples in LAMMPS