Single node performance, ReaxFF HNS benchmark, P100
Performance in millions of atom-timesteps / second
Natoms | Kokkos/Cuda-1 (mpi) | Kokkos/Cuda-2 (mpi) | Kokkos/Cuda-4 (mpi) | |
3648 | 0.151 (1) | 0.151 (2) | 0.1324 (4) | |
7296 | 0.2771 (1) | 0.248 (2) | 0.2494 (4) | |
14592 | 0.4207 (1) | 0.5167 (2) | 0.4631 (4) | |
29184 | 0.5183 (1) | 0.7664 (2) | 0.9207 (4) | |
58368 | 0.5972 (1) | 0.9805 (2) | 1.37 (4) | |
116736 | 0.6654 (1) | 1.162 (2) | 1.903 (4) | |
233472 | 0.7046 (1) | 1.287 (2) | 2.263 (4) | |
466944 | 0.7313 (1) | 1.381 (2) | 2.504 (4) | |
933888 | None | 1.437 (2) | 2.704 (4) |
3648 | 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=4K.node=1.mpi=1.gpu=1 |
7296 | 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=8K.node=1.mpi=1.gpu=1 |
14592 | 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=16K.node=1.mpi=1.gpu=1 |
29184 | 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 4 -v y 4 -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=node.size=32K.node=1.mpi=1.gpu=1 |
58368 | 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 4 -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=node.size=64K.node=1.mpi=1.gpu=1 |
116736 | 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=node.size=128K.node=1.mpi=1.gpu=1 |
233472 | 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 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=node.size=256K.node=1.mpi=1.gpu=1 |
466944 | 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 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=node.size=512K.node=1.mpi=1.gpu=1 |
933888 | None |
3648 | 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=4K.node=1.mpi=2.gpu=2 |
7296 | 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=8K.node=1.mpi=2.gpu=2 |
14592 | 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=16K.node=1.mpi=2.gpu=2 |
29184 | 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 4 -v y 4 -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=node.size=32K.node=1.mpi=2.gpu=2 |
58368 | 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 4 -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=node.size=64K.node=1.mpi=2.gpu=2 |
116736 | 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=node.size=128K.node=1.mpi=2.gpu=2 |
233472 | 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 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=node.size=256K.node=1.mpi=2.gpu=2 |
466944 | 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 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=node.size=512K.node=1.mpi=2.gpu=2 |
933888 | 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 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=node.size=1M.node=1.mpi=2.gpu=2 |
3648 | 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=4K.node=1.mpi=4.gpu=4 |
7296 | 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=8K.node=1.mpi=4.gpu=4 |
14592 | 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=16K.node=1.mpi=4.gpu=4 |
29184 | 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 4 -v y 4 -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=node.size=32K.node=1.mpi=4.gpu=4 |
58368 | 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 4 -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=node.size=64K.node=1.mpi=4.gpu=4 |
116736 | 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=node.size=128K.node=1.mpi=4.gpu=4 |
233472 | 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 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=node.size=256K.node=1.mpi=4.gpu=4 |
466944 | 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 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=node.size=512K.node=1.mpi=4.gpu=4 |
933888 | 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 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=node.size=1M.node=1.mpi=4.gpu=4 |