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Monday, March 30, 2015

LAMMPS: OS X with Homebrew

OS X with Homebrew

LAMMPS can be downloaded, built, and configured for OS X easily with Homebrew.

Paste that at a Terminal prompt:
ruby -e "$(curl -fsSL"

Only four of the LAMMPS packages are unavailable at this time because of additional needs not yet met: KIM, GPU, USER-CUDA, USER-ATC.
After installing Homebrew, you can install LAMMPS on your system with the following commands:
% brew tap homebrew/science
% brew install lammps              # serial version
% brew install lammps --with-mpi   # mpi support 
This will install the executable "lammps", a python module named "lammps", and additional resources with all the standard packages. To get the location of the additional resources type this:
% brew info lammps 
This command also tells you additional installation options available. The user-packages are available as options, just install them like this example for the USER-OMP package:
% brew install lammps --enable-user-omp 
It is usually best to install LAMMPS with the most up to date source files, which can be done with the "--HEAD" option:
% brew install lammps --HEAD 
To reinstall the LAMMPS HEAD, run this command occasionally (make sure to use the desired options).
% brew install --force lammps --HEAD ${options} 
Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file:
% brew test lammps -v 

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