Weak scaling performance, ReaxFF HNS benchmark, P100, 128K atoms/node
Performance in millions of atom-timesteps / second / node

Nodes Kokkos/Cuda-1 (mpi) Kokkos/Cuda-2 (mpi) Kokkos/Cuda-4 (mpi)
1 0.6664 (1) 1.171 (2) 1.904 (4)
2 0.635 (1) 1.108 (2) 1.717 (4)
4 0.6079 (1) 1.045 (2) 1.655 (4)
8 0.6046 (1) 0.984 (2) 1.574 (4)

Run commands and logfile links for column Kokkos/Cuda-1

1 mpirun -np 1 --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 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=1.mpi=1.gpu=1
2 mpirun -np 2 --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 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=2.mpi=1.gpu=1
4 mpirun -np 4 --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 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=4.mpi=1.gpu=1
8 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 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=8.mpi=1.gpu=1

Run commands and logfile links for column Kokkos/Cuda-2

1 mpirun -np 2 --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 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=1.mpi=2.gpu=2
2 mpirun -np 4 --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 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=2.mpi=2.gpu=2
4 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 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=4.mpi=2.gpu=2
8 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 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=8.mpi=2.gpu=2

Run commands and logfile links for column Kokkos/Cuda-4

1 mpirun -np 4 --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 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=1.mpi=4.gpu=4
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 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.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 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.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 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=weak.size=128K.node=8.mpi=4.gpu=4