Strong scaling performance, ReaxFF HNS benchmark, Haswell, 512K 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 | 0.3164 (64,2) | 0.3228 (16,2,4) | 0.2771 (32,2,2) | 0.3722 (64,2) | |
2 | 0.2811 (64,2) | 0.3004 (16,2,4) | 0.2551 (32,2,2) | 0.3269 (64,2) | |
4 | 0.2507 (64,2) | 0.2829 (16,2,4) | 0.2318 (32,2,2) | 0.2936 (64,2) | |
8 | 0.2204 (64,2) | 0.2476 (16,2,4) | 0.2016 (32,2,2) | 0.2477 (64,2) | |
16 | 0.179 (32,1) | 0.2176 (16,2,4) | 0.1754 (32,2,2) | 0.2098 (32,1) | |
32 | 0.1408 (32,1) | 0.2007 (16,2,4) | 0.1461 (32,2,2) | 0.1663 (32,1) | |
64 | 0.1079 (32,1) | None | 0.1101 (16,2,4) | 0.1147 (32,1) |
1 | srun -n 64 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=1.mpi=64.hyper=2 |
2 | srun -n 128 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=2.mpi=64.hyper=2 |
4 | srun -n 256 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=4.mpi=64.hyper=2 |
8 | srun -n 512 -C haswell --ntasks-per-node 64 --cpu_bind=rank -c 1 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=8.mpi=64.hyper=2 |
16 | srun -n 512 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=16.mpi=32.hyper=1 |
32 | srun -n 1024 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=32.mpi=32.hyper=1 |
64 | srun -n 2048 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_cpu -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.kind=strong.size=512K.node=64.mpi=32.hyper=1 |
1 | setenv OMP_NUM_THREADS 4; srun -n 16 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -sf omp -pk omp 4 -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.kind=strong.size=512K.node=1.mpi=16.thread=4.hyper=2 |
2 | setenv OMP_NUM_THREADS 4; srun -n 32 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_cpu -sf omp -pk omp 4 -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.kind=strong.size=512K.node=2.mpi=16.thread=4.hyper=2 |
4 | 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 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.kind=strong.size=512K.node=4.mpi=16.thread=4.hyper=2 |
8 | 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 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.kind=strong.size=512K.node=8.mpi=16.thread=4.hyper=2 |
16 | 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 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.kind=strong.size=512K.node=16.mpi=16.thread=4.hyper=2 |
32 | 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 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.kind=strong.size=512K.node=32.mpi=16.thread=4.hyper=2 |
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 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_omp.kind=strong.size=512K.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 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_omp.kind=strong.size=512K.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 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_omp.kind=strong.size=512K.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 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_omp.kind=strong.size=512K.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 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_omp.kind=strong.size=512K.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 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_omp.kind=strong.size=512K.node=32.mpi=32.thread=2.hyper=2 |
64 | setenv OMP_NUM_THREADS 4; srun -n 1024 -C haswell --ntasks-per-node 16 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_omp -sf kk -k on t 4 -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_omp.kind=strong.size=512K.node=64.mpi=16.thread=4.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 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.kind=strong.size=512K.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 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.kind=strong.size=512K.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 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.kind=strong.size=512K.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 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.kind=strong.size=512K.node=8.mpi=64.hyper=2 |
16 | srun -n 512 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=512K.node=16.mpi=32.hyper=1 |
32 | srun -n 1024 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=512K.node=32.mpi=32.hyper=1 |
64 | srun -n 2048 -C haswell --ntasks-per-node 32 --cpu_bind=rank -c 2 ./lmp_mutrino_kokkos_serial -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.kind=strong.size=512K.node=64.mpi=32.hyper=1 |