azurehpc/apps/lammps/readme.md

Install and run LAMMPS Benchmarks

Prerequisites

Cluster is built with the desired configuration for networking, storage, compute etc. You can see the tutorial or examples folder in this repo for how to set this up.

Dependencies for binary version:

• None

NOTE: Update the path to the lammps installer storageendpoint, sasurl and license server in $azhpc_dir/apps/lammps/install_lammps.sh

First copy the apps directory to the cluster in a shared directory. The azhpc-scp can be used to do this:

azhpc-scp -r $azhpc_dir/apps/. hpcuser@headnode:/apps

Alternatively you can checkout the azurehpc repository but you will need to update the paths according to where you put it.

Installation

azhpc-run -u hpcuser -n "headnode compute" /apps/lammps/install_lammps.sh  

Connect to the headnode

azhpc-connect -u hpcuser headnode

Running

NOTE: Update the path to the lammps benchmark storageendpoint, saskey and license server in $azhpc_dir/apps/lammps/run_lammps_intelmpi.sh

Now, you can run as follows:

qsub -l select=2:ncpus=15:mpiprocs=15,place=scatter:excl /apps/lammps/run_lammps_intelmpi.sh