Strong scaling performance, ReaxFF HNS benchmark, KNL, 4M atoms
Performance in millions of atom-timesteps / second / node
Nodes | CPU/KNL (mpi,hyper) | OMP/KNL (mpi,thread,hyper) | Kokkos/KNL (mpi,thread,hyper) | Kokkos/serial/KNL (mpi,hyper) | |
2 | 0.2711 (128,2) | 0.2966 (64,4,4) | 0.2693 (128,2,4) | 0.3498 (256,4) | |
4 | 0.2421 (128,2) | 0.2879 (32,8,4) | 0.2695 (128,2,4) | 0.312 (256,4) | |
8 | 0.1945 (256,4) | 0.2489 (32,8,4) | 0.2411 (128,2,4) | 0.2806 (128,2) | |
16 | 0.1881 (128,2) | 0.2093 (32,8,4) | 0.2172 (128,2,4) | 0.2499 (128,2) | |
32 | 0.1352 (128,2) | None | 0.1903 (128,2,4) | 0.2156 (128,2) | |
64 | None | None | 0.1586 (64,4,4) | 0.1713 (128,2) |
2 | srun -n 512 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=strong.size=4M.node=4.mpi=128.hyper=2 |
4 | srun -n 1024 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=strong.size=4M.node=8.mpi=128.hyper=2 |
8 | srun -n 4096 -C knl --ntasks-per-node 256 --cpu_bind=threads -c 1 ./lmp_mutrino_knl -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=strong.size=4M.node=16.mpi=256.hyper=4 |
16 | srun -n 4096 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=strong.size=4M.node=32.mpi=128.hyper=2 |
32 | srun -n 8192 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=strong.size=4M.node=64.mpi=128.hyper=2 |
64 | None |
2 | setenv OMP_NUM_THREADS 4; srun -n 512 -C knl --ntasks-per-node 64 --cpu_bind=cores -c 4 ./lmp_mutrino_knl -sf omp -pk omp 4 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=strong.size=4M.node=8.mpi=64.thread=4.hyper=4 |
4 | setenv OMP_NUM_THREADS 8; srun -n 512 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=strong.size=4M.node=16.mpi=32.thread=8.hyper=4 |
8 | setenv OMP_NUM_THREADS 8; srun -n 1024 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=strong.size=4M.node=32.mpi=32.thread=8.hyper=4 |
16 | setenv OMP_NUM_THREADS 8; srun -n 2048 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=strong.size=4M.node=64.mpi=32.thread=8.hyper=4 |
32 | None |
64 | None |
2 | setenv OMP_NUM_THREADS 2; srun -n 256 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_knl -sf kk -k on t 2 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=2.mpi=128.thread=2.hyper=4 |
4 | setenv OMP_NUM_THREADS 2; srun -n 512 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_knl -sf kk -k on t 2 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=4.mpi=128.thread=2.hyper=4 |
8 | setenv OMP_NUM_THREADS 2; srun -n 1024 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_knl -sf kk -k on t 2 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=8.mpi=128.thread=2.hyper=4 |
16 | setenv OMP_NUM_THREADS 2; srun -n 2048 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_knl -sf kk -k on t 2 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=16.mpi=128.thread=2.hyper=4 |
32 | setenv OMP_NUM_THREADS 2; srun -n 4096 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_knl -sf kk -k on t 2 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=32.mpi=128.thread=2.hyper=4 |
64 | setenv OMP_NUM_THREADS 4; srun -n 4096 -C knl --ntasks-per-node 64 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_knl -sf kk -k on t 4 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=strong.size=4M.node=64.mpi=64.thread=4.hyper=4 |
2 | srun -n 512 -C knl --ntasks-per-node 256 --cpu_bind=threads -c 1 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=2.mpi=256.hyper=4 |
4 | srun -n 1024 -C knl --ntasks-per-node 256 --cpu_bind=threads -c 1 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=4.mpi=256.hyper=4 |
8 | srun -n 1024 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=8.mpi=128.hyper=2 |
16 | srun -n 2048 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=16.mpi=128.hyper=2 |
32 | srun -n 4096 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=32.mpi=128.hyper=2 |
64 | srun -n 8192 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 16 -v y 32 -v z 24 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=strong.size=4M.node=64.mpi=128.hyper=2 |