Strong scaling performance, ReaxFF HNS benchmark, 4M atoms
Performance in millions of atom-timesteps / second / node
Nodes | Haswell | KNL | |
1 | 0.423 (Kokkos/serial,mpi=64,hyper=2) | 0.3498 (Kokkos/serial/KNL,mpi=256,hyper=4) | |
2 | 0.3958 (Kokkos/serial,mpi=64,hyper=2) | 0.312 (Kokkos/serial/KNL,mpi=256,hyper=4) | |
4 | 0.3827 (Kokkos/serial,mpi=64,hyper=2) | 0.2806 (Kokkos/serial/KNL,mpi=128,hyper=2) | |
8 | 0.3583 (Kokkos/serial,mpi=64,hyper=2) | 0.2499 (Kokkos/serial/KNL,mpi=128,hyper=2) | |
16 | 0.3174 (Kokkos/serial,mpi=64,hyper=2) | 0.2156 (Kokkos/serial/KNL,mpi=128,hyper=2) | |
32 | 0.2854 (Kokkos/serial,mpi=64,hyper=2) | 0.1713 (Kokkos/serial/KNL,mpi=128,hyper=2) | |
64 | 0.2427 (Kokkos/serial,mpi=64,hyper=2) | 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 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 |
1 | srun -n 512 -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 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_knl.kind=strong.size=4M.node=2.mpi=256.hyper=4 |
2 | srun -n 1024 -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 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_knl.kind=strong.size=4M.node=4.mpi=256.hyper=4 |
4 | srun -n 1024 -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 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_knl.kind=strong.size=4M.node=8.mpi=128.hyper=2 |
8 | srun -n 2048 -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 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_knl.kind=strong.size=4M.node=16.mpi=128.hyper=2 |
16 | srun -n 4096 -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 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_knl.kind=strong.size=4M.node=32.mpi=128.hyper=2 |
32 | srun -n 8192 -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 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_knl.kind=strong.size=4M.node=64.mpi=128.hyper=2 |
64 | None |