This is a Singularity container build on nvidia/cuda that runs LAMMPs with gpu acceleration package.
sudo singularity build lmp_gpu.simg lmp_gpu.def
This will save the container to current working directory as lmp_gpu.simg
mpirun -np <N> singularity exec --nv lmp_gpu.simg <LMP_CMD>
Where:
- : number of processors
- <LMP_CMD> : standard LAMMPs command line options.
mpirun -np 8 singualrity exec --nv lmp_gpu.simg -sf gpu -pk pgu 1 -i in.lj -l lj.log