Strong scaling performance, ReaxFF HNS benchmark, 512K atoms
Performance in millions of atom-timesteps / second / node
Nodes | Haswell | KNL | K80-1 | P100-1 | |
1 | 0.3722 (Kokkos/serial,mpi=64,hyper=2) | 0.3074 (OMP/KNL,mpi=32,thread=8,hyper=4) | 0.3611 (Kokkos/Cuda,mpi=2) | 0.7308 (Kokkos/Cuda,mpi=1) | |
2 | 0.3269 (Kokkos/serial,mpi=64,hyper=2) | 0.2939 (OMP/KNL,mpi=32,thread=8,hyper=4) | 0.307 (Kokkos/Cuda,mpi=2) | 0.6844 (Kokkos/Cuda,mpi=1) | |
4 | 0.2936 (Kokkos/serial,mpi=64,hyper=2) | 0.2584 (OMP/KNL,mpi=32,thread=8,hyper=4) | 0.2605 (Kokkos/Cuda,mpi=2) | 0.6096 (Kokkos/Cuda,mpi=1) | |
8 | 0.2477 (Kokkos/serial,mpi=64,hyper=2) | 0.2204 (OMP/KNL,mpi=32,thread=8,hyper=4) | None | 0.5267 (Kokkos/Cuda,mpi=1) | |
16 | 0.2176 (OMP,mpi=16,hyper=2,thread=4) | 0.182 (OMP/KNL,mpi=32,thread=8,hyper=4) | None | None | |
32 | 0.2007 (OMP,mpi=16,hyper=2,thread=4) | 0.1301 (OMP/KNL,mpi=32,thread=8,hyper=4) | None | None | |
64 | 0.1147 (Kokkos/serial,mpi=32,hyper=1) | 0.08761 (OMP/KNL,mpi=32,thread=8,hyper=4) | None | None |
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 | 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 | 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 |
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 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=strong.size=512K.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 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=strong.size=512K.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 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=strong.size=512K.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 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=strong.size=512K.node=8.mpi=32.thread=8.hyper=4 |
16 | 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 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=strong.size=512K.node=16.mpi=32.thread=8.hyper=4 |
32 | 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 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=strong.size=512K.node=32.mpi=32.thread=8.hyper=4 |
64 | 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 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=strong.size=512K.node=64.mpi=32.thread=8.hyper=4 |
1 | mpirun -np 2 --npersocket 1 --bind-to core lmp_ride80_kokkos_cuda -sf kk -k on g 2 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=strong.size=512K.node=1.mpi=2.gpu=2 |
2 | mpirun -np 4 --npersocket 1 --bind-to core lmp_ride80_kokkos_cuda -sf kk -k on g 2 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=strong.size=512K.node=2.mpi=2.gpu=2 |
4 | mpirun -np 8 --npersocket 1 --bind-to core lmp_ride80_kokkos_cuda -sf kk -k on g 2 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=strong.size=512K.node=4.mpi=2.gpu=2 |
8 | None |
16 | None |
32 | None |
64 | None |
1 | mpirun -np 1 --npernode 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 1 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=512K.node=1.mpi=1.gpu=1 |
2 | mpirun -np 2 --npernode 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 1 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=512K.node=2.mpi=1.gpu=1 |
4 | mpirun -np 4 --npernode 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 1 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=512K.node=4.mpi=1.gpu=1 |
8 | mpirun -np 8 --npernode 1 --bind-to core lmp_ride100_kokkos_cuda -sf kk -k on g 1 -pk kokkos neigh half neigh/qeq full newton on comm device binsize 11.0 -v x 8 -v y 16 -v z 12 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=strong.size=512K.node=8.mpi=1.gpu=1 |
16 | None |
32 | None |
64 | None |