Single core performance, ReaxFF HNS benchmark
Performance in millions of atom-timesteps / second

Natoms Haswell KNL
912 0.01078 (Kokkos/serial,mpi=1) 0.002576 (Kokkos/serial/KNL,mpi=1)
1824 0.01216 (Kokkos/serial,mpi=1) 0.003021 (Kokkos/serial/KNL,mpi=1)
3648 0.01322 (Kokkos/serial,mpi=1) 0.003328 (Kokkos/serial/KNL,mpi=1)
7296 0.01441 (Kokkos/serial,mpi=1) 0.003599 (Kokkos/serial/KNL,mpi=1)
14592 0.01508 (Kokkos/serial,mpi=1) 0.003754 (Kokkos/serial/KNL,mpi=1)
29184 0.01568 (Kokkos/serial,mpi=1) 0.003912 (Kokkos/serial/KNL,mpi=1)
58368 0.01627 (Kokkos/serial,mpi=1) 0.004047 (Kokkos/serial/KNL,mpi=1)
116736 0.01657 (Kokkos/serial,mpi=1) 0.004112 (Kokkos/serial/KNL,mpi=1)
233472 0.01688 (Kokkos/serial,mpi=1) None
466944 0.0172 (Kokkos/serial,mpi=1) None

Run commands and logfile links for column Haswell

912 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 1 -v y 1 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=1K.node=1.mpi=1.hyper=1
1824 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 1 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=2K.node=1.mpi=1.hyper=1
3648 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=4K.node=1.mpi=1.hyper=1
7296 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=8K.node=1.mpi=1.hyper=1
14592 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=16K.node=1.mpi=1.hyper=1
29184 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=32K.node=1.mpi=1.hyper=1
58368 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_serial -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=64K.node=1.mpi=1.hyper=1
116736 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -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 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial.kind=core.size=128K.node=1.mpi=1.hyper=1
233472 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -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 8 -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=core.size=256K.node=1.mpi=1.hyper=1
466944 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -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=core.size=512K.node=1.mpi=1.hyper=1

Run commands and logfile links for column KNL

912 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 1 -v y 1 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=1K.node=1.mpi=1.hyper=1
1824 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 1 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=2K.node=1.mpi=1.hyper=1
3648 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=4K.node=1.mpi=1.hyper=1
7296 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=8K.node=1.mpi=1.hyper=1
14592 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=16K.node=1.mpi=1.hyper=1
29184 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=32K.node=1.mpi=1.hyper=1
58368 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=64K.node=1.mpi=1.hyper=1
116736 srun -n 1 -C knl --ntasks-per-node 1 --cpu_bind=cores -c 4 ./lmp_mutrino_kokkos_serial_knl -sf kk -k on -pk kokkos neigh half neigh/qeq half newton on comm no -v x 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=kokkos_serial_knl.kind=core.size=128K.node=1.mpi=1.hyper=1
233472 None
466944 None