Single node performance, ReaxFF HNS benchmark, KNL
Performance in millions of atom-timesteps / second
Natoms | CPU/KNL (mpi,hyper) | OMP/KNL (mpi,thread,hyper) | Kokkos/KNL (mpi,thread,hyper) | Kokkos/serial/KNL (mpi,hyper) | |
3648 | 0.04519 (64,1) | 0.06762 (32,4,2) | 0.05738 (32,8,4) | 0.05278 (64,1) | |
7296 | 0.06512 (128,2) | 0.1034 (32,8,4) | 0.08092 (32,8,4) | 0.07652 (64,1) | |
14592 | 0.09281 (128,2) | 0.1446 (32,8,4) | 0.1094 (32,8,4) | 0.1104 (128,2) | |
29184 | 0.1278 (128,2) | 0.1927 (32,8,4) | 0.1461 (64,4,4) | 0.1497 (128,2) | |
58368 | 0.1599 (128,2) | 0.2294 (32,8,4) | 0.177 (64,4,4) | 0.1933 (128,2) | |
116736 | 0.1983 (128,2) | 0.2633 (32,8,4) | 0.2009 (128,2,4) | 0.2353 (128,2) | |
233472 | 0.2286 (256,4) | 0.2988 (32,8,4) | 0.226 (128,2,4) | 0.2653 (128,2) | |
466944 | 0.2475 (128,2) | 0.3204 (32,8,4) | 0.2471 (128,2,4) | 0.2929 (128,2) | |
933888 | 0.2715 (128,2) | 0.3278 (32,8,4) | 0.2663 (128,2,4) | 0.3274 (256,4) |
3648 | srun -n 64 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./lmp_mutrino_knl -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=4K.node=1.mpi=64.hyper=1 |
7296 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=8K.node=1.mpi=128.hyper=2 |
14592 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=16K.node=1.mpi=128.hyper=2 |
29184 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=32K.node=1.mpi=128.hyper=2 |
58368 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=64K.node=1.mpi=128.hyper=2 |
116736 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=128K.node=1.mpi=128.hyper=2 |
233472 | srun -n 256 -C knl --ntasks-per-node 256 --cpu_bind=threads -c 1 ./lmp_mutrino_knl -v x 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=256K.node=1.mpi=256.hyper=4 |
466944 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=512K.node=1.mpi=128.hyper=2 |
933888 | srun -n 128 -C knl --ntasks-per-node 128 --cpu_bind=threads -c 2 ./lmp_mutrino_knl -v x 16 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=cpu_knl.kind=node.size=1M.node=1.mpi=128.hyper=2 |
3648 | setenv OMP_NUM_THREADS 4; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 4 -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=4K.node=1.mpi=32.thread=4.hyper=2 |
7296 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=8K.node=1.mpi=32.thread=8.hyper=4 |
14592 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=16K.node=1.mpi=32.thread=8.hyper=4 |
29184 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=32K.node=1.mpi=32.thread=8.hyper=4 |
58368 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=64K.node=1.mpi=32.thread=8.hyper=4 |
116736 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=128K.node=1.mpi=32.thread=8.hyper=4 |
233472 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=256K.node=1.mpi=32.thread=8.hyper=4 |
466944 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=512K.node=1.mpi=32.thread=8.hyper=4 |
933888 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 8 -v x 16 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=1M.node=1.mpi=32.thread=8.hyper=4 |
3648 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_kokkos_knl -sf kk -k on t 8 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=4K.node=1.mpi=32.thread=8.hyper=4 |
7296 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_kokkos_knl -sf kk -k on t 8 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=8K.node=1.mpi=32.thread=8.hyper=4 |
14592 | setenv OMP_NUM_THREADS 8; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_kokkos_knl -sf kk -k on t 8 -pk kokkos neigh half neigh/qeq full newton on comm no -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=16K.node=1.mpi=32.thread=8.hyper=4 |
29184 | setenv OMP_NUM_THREADS 4; srun -n 64 -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 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=32K.node=1.mpi=64.thread=4.hyper=4 |
58368 | setenv OMP_NUM_THREADS 4; srun -n 64 -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 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=64K.node=1.mpi=64.thread=4.hyper=4 |
116736 | setenv OMP_NUM_THREADS 2; srun -n 128 -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 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=128K.node=1.mpi=128.thread=2.hyper=4 |
233472 | setenv OMP_NUM_THREADS 2; srun -n 128 -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 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=256K.node=1.mpi=128.thread=2.hyper=4 |
466944 | setenv OMP_NUM_THREADS 2; srun -n 128 -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 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=512K.node=1.mpi=128.thread=2.hyper=4 |
933888 | setenv OMP_NUM_THREADS 2; srun -n 128 -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 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_knl.kind=node.size=1M.node=1.mpi=128.thread=2.hyper=4 |
3648 | srun -n 64 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=4K.node=1.mpi=64.hyper=1 |
7296 | srun -n 64 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=8K.node=1.mpi=64.hyper=1 |
14592 | srun -n 128 -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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=16K.node=1.mpi=128.hyper=2 |
29184 | srun -n 128 -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 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=32K.node=1.mpi=128.hyper=2 |
58368 | srun -n 128 -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 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=64K.node=1.mpi=128.hyper=2 |
116736 | srun -n 128 -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 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=128K.node=1.mpi=128.hyper=2 |
233472 | srun -n 128 -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 8 -v y 8 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=256K.node=1.mpi=128.hyper=2 |
466944 | srun -n 128 -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 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=512K.node=1.mpi=128.hyper=2 |
933888 | srun -n 256 -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 16 -v z 12 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=node.size=1M.node=1.mpi=256.hyper=4 |