LAMMPS MLIAP in Expanse

Below is a short instruction regarding the compilation of lammps and how to use it in XSEDE/Expanse

1. Download the version of lammps you want and copy it to your Expanse area.
2. In your Expanse area load the openmpi module:

     module load openmpi

3. Go to the src folder inside lammps folder and build lammps:

     cd lammps/src/
     make mpi

4. Check if the ML-IP and ML-SNAP packages are loaded.

   make ps

5. If not, install these two packages.

    make yes-ML-SNAP
    make yes-ML-IAP
    make mpi 

6. Check your project name

    module load sdsc
    expanse-client user -p

7. Build your jobscript

#!/bin/bash
#SBATCH --job-name="jobname"
#SBATCH --output="outputfile"
#SBATCH --partition=compute
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --mem=248G
#SBATCH --account=projectname
#SBATCH --export=ALL
#SBATCH -t 48:00:00
#This job runs with 1 nodes, 64 cores per node for a total of 64 tasks.

## Environment
module purge
module load cpu
module load slurm
module load cpu
module load gcc
module load openmpi

srun --mpi=pmi2 -n 64 --cpus-per-task=1 ~/lammps/src/lmp_mpi -in inputfile

7. Try to run some example (inputfile)

    sbatch jobscript

8. check your job status

    squeue -u username