Strong scaling performance, ReaxFF HNS benchmark, KNL, 64K 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) | |
1 | 0.1598 (128,2) | 0.2287 (32,8,4) | 0.1773 (64,4,4) | 0.1927 (128,2) | |
2 | 0.1232 (128,2) | 0.188 (32,8,4) | 0.1389 (64,4,4) | 0.1437 (128,2) | |
4 | 0.0857 (128,2) | 0.1375 (32,8,4) | 0.1011 (64,4,4) | 0.1001 (128,2) | |
8 | 0.05952 (64,1) | 0.09495 (32,8,4) | 0.06939 (64,4,4) | 0.06932 (64,1) | |
16 | 0.04059 (64,1) | 0.0599 (32,4,2) | 0.04719 (32,8,4) | 0.0463 (64,1) | |
32 | 0.02467 (64,1) | 0.03568 (32,4,2) | 0.02949 (32,4,2) | 0.02695 (64,1) | |
64 | 0.01459 (64,1) | 0.0196 (32,4,2) | 0.01661 (32,4,2) | 0.01497 (64,1) |
1 | 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=strong.size=64K.node=1.mpi=128.hyper=2 |
2 | srun -n 256 -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=strong.size=64K.node=2.mpi=128.hyper=2 |
4 | srun -n 512 -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=strong.size=64K.node=4.mpi=128.hyper=2 |
8 | srun -n 512 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./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=strong.size=64K.node=8.mpi=64.hyper=1 |
16 | srun -n 1024 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./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=strong.size=64K.node=16.mpi=64.hyper=1 |
32 | srun -n 2048 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./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=strong.size=64K.node=32.mpi=64.hyper=1 |
64 | srun -n 4096 -C knl --ntasks-per-node 64 --cpu_bind=rank -c 4 ./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=strong.size=64K.node=64.mpi=64.hyper=1 |
1 | 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=strong.size=64K.node=1.mpi=32.thread=8.hyper=4 |
2 | setenv OMP_NUM_THREADS 8; srun -n 64 -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=strong.size=64K.node=2.mpi=32.thread=8.hyper=4 |
4 | setenv OMP_NUM_THREADS 8; srun -n 128 -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=strong.size=64K.node=4.mpi=32.thread=8.hyper=4 |
8 | setenv OMP_NUM_THREADS 8; srun -n 256 -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=strong.size=64K.node=8.mpi=32.thread=8.hyper=4 |
16 | setenv OMP_NUM_THREADS 4; srun -n 512 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 4 -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=strong.size=64K.node=16.mpi=32.thread=4.hyper=2 |
32 | setenv OMP_NUM_THREADS 4; srun -n 1024 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 4 -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=strong.size=64K.node=32.mpi=32.thread=4.hyper=2 |
64 | setenv OMP_NUM_THREADS 4; srun -n 2048 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 4 -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=strong.size=64K.node=64.mpi=32.thread=4.hyper=2 |
1 | 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=strong.size=64K.node=1.mpi=64.thread=4.hyper=4 |
2 | setenv OMP_NUM_THREADS 4; srun -n 128 -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=strong.size=64K.node=2.mpi=64.thread=4.hyper=4 |
4 | setenv OMP_NUM_THREADS 4; srun -n 256 -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=strong.size=64K.node=4.mpi=64.thread=4.hyper=4 |
8 | setenv OMP_NUM_THREADS 4; srun -n 512 -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=strong.size=64K.node=8.mpi=64.thread=4.hyper=4 |
16 | setenv OMP_NUM_THREADS 8; srun -n 512 -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 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=strong.size=64K.node=16.mpi=32.thread=8.hyper=4 |
32 | setenv OMP_NUM_THREADS 4; srun -n 1024 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./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=strong.size=64K.node=32.mpi=32.thread=4.hyper=2 |
64 | setenv OMP_NUM_THREADS 4; srun -n 2048 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./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=strong.size=64K.node=64.mpi=32.thread=4.hyper=2 |
1 | 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=strong.size=64K.node=1.mpi=128.hyper=2 |
2 | srun -n 256 -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=strong.size=64K.node=2.mpi=128.hyper=2 |
4 | srun -n 512 -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=strong.size=64K.node=4.mpi=128.hyper=2 |
8 | srun -n 512 -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 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=strong.size=64K.node=8.mpi=64.hyper=1 |
16 | srun -n 1024 -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 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=strong.size=64K.node=16.mpi=64.hyper=1 |
32 | srun -n 2048 -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 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=strong.size=64K.node=32.mpi=64.hyper=1 |
64 | srun -n 4096 -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 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=strong.size=64K.node=64.mpi=64.hyper=1 |