Strong scaling performance, ReaxFF HNS benchmark, Haswell, 4M atoms
Performance in millions of atom-timesteps / second / node
Nodes | CPU (mpi,hyper) | OMP (mpi,hyper,thread) | Kokkos/OMP (mpi,hyper,thread) | Kokkos/serial (mpi,hyper) | |
1 | 0.3522 (64,2) | 0.343 (16,2,4) | 0.3063 (32,2,2) | 0.423 (64,2) | |
2 | 0.3346 (64,2) | 0.3179 (16,2,4) | 0.2973 (32,2,2) | 0.3958 (64,2) | |
4 | 0.3153 (64,2) | 0.2947 (16,2,4) | 0.2842 (32,2,2) | 0.3827 (64,2) | |
8 | 0.2772 (64,2) | 0.2771 (16,2,4) | 0.2615 (32,2,2) | 0.3583 (64,2) | |
16 | 0.2446 (64,2) | None | 0.2453 (32,2,2) | 0.3174 (64,2) | |
32 | 0.2131 (64,2) | None | 0.2228 (32,2,2) | 0.2854 (64,2) | |
64 | None | None | 0.1975 (32,2,2) | 0.2427 (64,2) |
1 | srun -n 128 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=2.mpi=64.hyper=2 |
2 | srun -n 256 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=4.mpi=64.hyper=2 |
4 | srun -n 512 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=8.mpi=64.hyper=2 |
8 | srun -n 1024 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=16.mpi=64.hyper=2 |
16 | srun -n 2048 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=32.mpi=64.hyper=2 |
32 | srun -n 4096 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=64.mpi=64.hyper=2 |
64 | None |
1 | setenv OMP_NUM_THREADS 4; srun -n 64 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=4.mpi=16.thread=4.hyper=2 |
2 | setenv OMP_NUM_THREADS 4; srun -n 128 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=8.mpi=16.thread=4.hyper=2 |
4 | setenv OMP_NUM_THREADS 4; srun -n 256 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=16.mpi=16.thread=4.hyper=2 |
8 | setenv OMP_NUM_THREADS 4; srun -n 512 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -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.kind=strong.size=4M.node=32.mpi=16.thread=4.hyper=2 |
16 | None |
32 | None |
64 | None |
1 | setenv OMP_NUM_THREADS 2; srun -n 32 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=1.mpi=32.thread=2.hyper=2 |
2 | setenv OMP_NUM_THREADS 2; srun -n 64 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=2.mpi=32.thread=2.hyper=2 |
4 | setenv OMP_NUM_THREADS 2; srun -n 128 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=4.mpi=32.thread=2.hyper=2 |
8 | setenv OMP_NUM_THREADS 2; srun -n 256 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=8.mpi=32.thread=2.hyper=2 |
16 | setenv OMP_NUM_THREADS 2; srun -n 512 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=16.mpi=32.thread=2.hyper=2 |
32 | setenv OMP_NUM_THREADS 2; srun -n 1024 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=32.mpi=32.thread=2.hyper=2 |
64 | setenv OMP_NUM_THREADS 2; srun -n 2048 -C haswell --ntasks-per-node 32 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -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_omp.kind=strong.size=4M.node=64.mpi=32.thread=2.hyper=2 |
1 | srun -n 64 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=1.mpi=64.hyper=2 |
2 | srun -n 128 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=2.mpi=64.hyper=2 |
4 | srun -n 256 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=4.mpi=64.hyper=2 |
8 | srun -n 512 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=8.mpi=64.hyper=2 |
16 | srun -n 1024 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=16.mpi=64.hyper=2 |
32 | srun -n 2048 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=32.mpi=64.hyper=2 |
64 | srun -n 4096 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=4M.node=64.mpi=64.hyper=2 |