How to compile LAMMPS

(written by Yanming Wang)

Before we start to compile LAMMPS, we assume the LAMMPS package was downloaded from the svn server and was unzipped into the directory Codes/LAMMPS.svn/.

LAMMPS on mc2

1. Copy Makefile.mc2 into Codes/LAMMPS.svn/src/MAKE/ directory using the following commands/

cd ~/Codes/LAMMPS.svn
wget http://micro.stanford.edu/mediawiki/images/f/fb/Makefile.mc2.txt -O ./src/MAKE/Makefile.mc2 

2. In any directory, type the following command

 Export TARGET=mc2

3. In your home directory, make a folder named usr

 mkdir ~/usr 

4. Download the fftw library and unzip it using the following commands

 cd ~/usr
 wget http://micro.stanford.edu/mediawiki/images/9/9e/Fftw.tar -O fftw.tar
 tar –zxvf fftw.tar

5. Make sure you have the modules for using icc and mpi complier, you can load the modules by adding the below two lines to your bash_profile file.

 vi ~/.bash_profile (You can use whatever text editor to open the file and add the following lines)

 module load intel/intel-11
 module load mvapich/1.2rc1-intel-11-dell-gen2 

Save the file and log out. Next time when you log in, the compilers should work for you.

To confirm the compiler is ready, you can inquiry the location of the compiler by typing

which icc
which mpicc

This will tell you where are the compilers.

6. Go to LAMMPS.svn directory

 cd ~/Codes/LAMMPS.svn
 make clean
 make

This will make lmp_mc2 in LAMMPS.svn/src directory.