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

Run commands and logfile links for column Haswell

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

Run commands and logfile links for column KNL

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