Strong scaling performance, ReaxFF HNS benchmark, P100, 4M atoms
Performance in millions of atom-timesteps / second / node
Nodes | Kokkos/Cuda-1 (mpi) | Kokkos/Cuda-2 (mpi) | Kokkos/Cuda-4 (mpi) | |
2 | 0.6851 (1) | 1.364 (2) | 2.735 (4) | |
4 | None | 1.285 (2) | 2.541 (4) | |
8 | None | None | 2.253 (4) |
2 | mpirun -np 8 --npernode 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 1 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=8.mpi=1.gpu=1 |
4 | None |
8 | None |
2 | mpirun -np 8 --npersocket 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 2 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=4.mpi=2.gpu=2 |
4 | mpirun -np 16 --npersocket 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 2 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=8.mpi=2.gpu=2 |
8 | None |
2 | mpirun -np 8 --npersocket 2 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 4 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=2.mpi=4.gpu=4 |
4 | mpirun -np 16 --npersocket 2 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 4 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=4.mpi=4.gpu=4 |
8 | mpirun -np 32 --npersocket 2 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 4 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=4M.node=8.mpi=4.gpu=4 |