Compile LAMMPS on GPU on Sherlock
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Compile LAMMPS on GPU on Sherlock
Mikael Jorda
Created july 2015
This tutorial explains how to install, compile and use LAMMPS with GPUs on the cluster Sherlock
Installing and compiling LAMMPS on sherlock
In order to use LAMMPS on GPU, you must compile it with the cuda library. The process is a little bit different from the usual compilation of LAMMPS.
Download LAMMPS
Go to the LAMMPS website (http://lammps.sandia.gov/download.html) and download the most recent stable version of the code.
Put it in your Codes directory and unzip it
tar -xvf lammps-stable.tar.gz
Compile LAMMPS with gpu
You need first to build the GPU library. Go to your lammps/lib/gpu folder. Copy the generic linux mkefile
cp Makefile.linux Makefile.sherlock
You have to modify 3 parameters in this file