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

Natoms Haswell KNL K80-1 P100-1 BG/Q
3648 0.1299 (OMP,mpi=16,hyper=2,thread=4) 0.06762 (OMP/KNL,mpi=32,thread=4,hyper=2) 0.08815 (Kokkos/Cuda,mpi=2) 0.151 (Kokkos/Cuda,mpi=1) 0.01941 (OMP,mpi=8,hyper=4,thread=8)
7296 0.1643 (OMP,mpi=16,hyper=2,thread=4) 0.1034 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.1433 (Kokkos/Cuda,mpi=2) 0.2771 (Kokkos/Cuda,mpi=1) 0.02437 (OMP,mpi=8,hyper=4,thread=8)
14592 0.2093 (OMP,mpi=16,hyper=2,thread=4) 0.1446 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.2303 (Kokkos/Cuda,mpi=2) 0.4207 (Kokkos/Cuda,mpi=1) 0.02842 (OMP,mpi=8,hyper=4,thread=8)
29184 0.2316 (Kokkos/serial,mpi=32,hyper=1) 0.1927 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.2872 (Kokkos/Cuda,mpi=2) 0.5183 (Kokkos/Cuda,mpi=1) 0.03113 (OMP,mpi=8,hyper=4,thread=8)
58368 0.268 (Kokkos/serial,mpi=64,hyper=2) 0.2294 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.314 (Kokkos/Cuda,mpi=2) 0.5972 (Kokkos/Cuda,mpi=1) 0.03482 (OMP,mpi=16,hyper=4,thread=4)
116736 0.3054 (Kokkos/serial,mpi=64,hyper=2) 0.2633 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.3413 (Kokkos/Cuda,mpi=2) 0.6654 (Kokkos/Cuda,mpi=1) 0.03779 (OMP,mpi=8,hyper=4,thread=8)
233472 0.3382 (Kokkos/serial,mpi=64,hyper=2) 0.2988 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.3506 (Kokkos/Cuda,mpi=2) 0.7046 (Kokkos/Cuda,mpi=1) None
466944 0.3733 (Kokkos/serial,mpi=64,hyper=2) 0.3204 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.3564 (Kokkos/Cuda,mpi=2) 0.7313 (Kokkos/Cuda,mpi=1) None
933888 0.3907 (Kokkos/serial,mpi=64,hyper=2) 0.3278 (OMP/KNL,mpi=32,thread=8,hyper=4) 0.3701 (Kokkos/Cuda,mpi=2) None None

Run commands and logfile links for column Haswell

3648 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp.kind=node.size=4K.node=1.mpi=16.thread=4.hyper=2
7296 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp.kind=node.size=8K.node=1.mpi=16.thread=4.hyper=2
14592 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp.kind=node.size=16K.node=1.mpi=16.thread=4.hyper=2
29184 srun -n 32 -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 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=node.size=32K.node=1.mpi=32.hyper=1
58368 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 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=node.size=64K.node=1.mpi=64.hyper=2
116736 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 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=node.size=128K.node=1.mpi=64.hyper=2
233472 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 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=node.size=256K.node=1.mpi=64.hyper=2
466944 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=node.size=512K.node=1.mpi=64.hyper=2
933888 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 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=node.size=1M.node=1.mpi=64.hyper=2

Run commands and logfile links for column KNL

3648 setenv OMP_NUM_THREADS 4; srun -n 32 -C knl --ntasks-per-node 32 --cpu_bind=cores -c 8 ./lmp_mutrino_knl -sf omp -pk omp 4 -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=4K.node=1.mpi=32.thread=4.hyper=2
7296 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=8K.node=1.mpi=32.thread=8.hyper=4
14592 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=16K.node=1.mpi=32.thread=8.hyper=4
29184 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 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=32K.node=1.mpi=32.thread=8.hyper=4
58368 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 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=64K.node=1.mpi=32.thread=8.hyper=4
116736 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 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=mutrino.pkg=omp_knl.kind=node.size=128K.node=1.mpi=32.thread=8.hyper=4
233472 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 8 -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=node.size=256K.node=1.mpi=32.thread=8.hyper=4
466944 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=node.size=512K.node=1.mpi=32.thread=8.hyper=4
933888 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 16 -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=node.size=1M.node=1.mpi=32.thread=8.hyper=4

Run commands and logfile links for column K80-1

3648 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=4K.node=1.mpi=2.gpu=2
7296 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=8K.node=1.mpi=2.gpu=2
14592 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=16K.node=1.mpi=2.gpu=2
29184 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 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=32K.node=1.mpi=2.gpu=2
58368 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 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=64K.node=1.mpi=2.gpu=2
116736 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 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride80.pkg=kokkos_cuda.kind=node.size=128K.node=1.mpi=2.gpu=2
233472 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 8 -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=node.size=256K.node=1.mpi=2.gpu=2
466944 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=node.size=512K.node=1.mpi=2.gpu=2
933888 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 16 -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=node.size=1M.node=1.mpi=2.gpu=2

Run commands and logfile links for column P100-1

3648 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 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=4K.node=1.mpi=1.gpu=1
7296 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 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=8K.node=1.mpi=1.gpu=1
14592 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 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=16K.node=1.mpi=1.gpu=1
29184 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 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=32K.node=1.mpi=1.gpu=1
58368 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 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=64K.node=1.mpi=1.gpu=1
116736 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 8 -v z 6 -v t 100 -in in.reaxc.hns.kokkos_cuda.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=ride100.pkg=kokkos_cuda.kind=node.size=128K.node=1.mpi=1.gpu=1
233472 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 8 -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=node.size=256K.node=1.mpi=1.gpu=1
466944 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=node.size=512K.node=1.mpi=1.gpu=1
933888 None

Run commands and logfile links for column BG/Q

3648 setenv OMP_NUM_THREADS 8; srun -n 8 --ntasks-per-node 8 --overcommit ./lmp_bgq_cpu -sf omp -pk omp 8 -v x 2 -v y 2 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=4K.node=1.mpi=8.thread=8.hyper=4
7296 setenv OMP_NUM_THREADS 8; srun -n 8 --ntasks-per-node 8 --overcommit ./lmp_bgq_cpu -sf omp -pk omp 8 -v x 2 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=8K.node=1.mpi=8.thread=8.hyper=4
14592 setenv OMP_NUM_THREADS 8; srun -n 8 --ntasks-per-node 8 --overcommit ./lmp_bgq_cpu -sf omp -pk omp 8 -v x 4 -v y 4 -v z 3 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=16K.node=1.mpi=8.thread=8.hyper=4
29184 setenv OMP_NUM_THREADS 8; srun -n 8 --ntasks-per-node 8 --overcommit ./lmp_bgq_cpu -sf omp -pk omp 8 -v x 4 -v y 4 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=32K.node=1.mpi=8.thread=8.hyper=4
58368 setenv OMP_NUM_THREADS 4; srun -n 16 --ntasks-per-node 16 ./lmp_bgq_cpu -sf omp -pk omp 4 -v x 4 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=64K.node=1.mpi=16.thread=4.hyper=4
116736 setenv OMP_NUM_THREADS 8; srun -n 8 --ntasks-per-node 8 --overcommit ./lmp_bgq_cpu -sf omp -pk omp 8 -v x 8 -v y 8 -v z 6 -v t 100 -in in.reaxc.hns.omp.steps -nocite -log log.lammps.date=17Jan18.model=hns.machine=bgq.pkg=omp.kind=node.size=128K.node=1.mpi=8.thread=8.hyper=4
233472 None
466944 None
933888 None