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

Natoms CPU (mpi) OMP (mpi) Kokkos/OMP (mpi) Kokkos/serial (mpi)
912 0.00931 (1) 0.009444 (1) 0.009509 (1) 0.01078 (1)
1824 0.01066 (1) 0.01092 (1) 0.01082 (1) 0.01216 (1)
3648 0.01162 (1) 0.012 (1) 0.01181 (1) 0.01322 (1)
7296 0.01247 (1) 0.01319 (1) 0.01274 (1) 0.01441 (1)
14592 0.01295 (1) 0.01353 (1) 0.01272 (1) 0.01508 (1)
29184 0.01352 (1) 0.01408 (1) 0.01319 (1) 0.01568 (1)
58368 0.01399 (1) 0.01462 (1) 0.01358 (1) 0.01627 (1)
116736 0.01431 (1) 0.0151 (1) 0.01378 (1) 0.01657 (1)
233472 0.01462 (1) 0.01549 (1) 0.01403 (1) 0.01688 (1)
466944 0.01486 (1) 0.01584 (1) 0.01426 (1) 0.0172 (1)

Run commands and logfile links for column CPU

912 srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.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_cpu -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=cpu.kind=core.size=512K.node=1.mpi=1.hyper=1

Run commands and logfile links for column OMP

912 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -v x 1 -v y 1 -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=core.size=1K.node=1.mpi=1.thread=1.hyper=1
1824 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -v x 1 -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=core.size=2K.node=1.mpi=1.thread=1.hyper=1
3648 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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=core.size=4K.node=1.mpi=1.thread=1.hyper=1
7296 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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=core.size=8K.node=1.mpi=1.thread=1.hyper=1
14592 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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=core.size=16K.node=1.mpi=1.thread=1.hyper=1
29184 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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.kind=core.size=32K.node=1.mpi=1.thread=1.hyper=1
58368 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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.kind=core.size=64K.node=1.mpi=1.thread=1.hyper=1
116736 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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.kind=core.size=128K.node=1.mpi=1.thread=1.hyper=1
233472 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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.kind=core.size=256K.node=1.mpi=1.thread=1.hyper=1
466944 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_cpu -sf omp -pk omp 1 -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=core.size=512K.node=1.mpi=1.thread=1.hyper=1

Run commands and logfile links for column Kokkos/OMP

912 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=1K.node=1.mpi=1.thread=1.hyper=1
1824 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=2K.node=1.mpi=1.thread=1.hyper=1
3648 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=4K.node=1.mpi=1.thread=1.hyper=1
7296 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=8K.node=1.mpi=1.thread=1.hyper=1
14592 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=16K.node=1.mpi=1.thread=1.hyper=1
29184 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=32K.node=1.mpi=1.thread=1.hyper=1
58368 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=64K.node=1.mpi=1.thread=1.hyper=1
116736 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=128K.node=1.mpi=1.thread=1.hyper=1
233472 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=256K.node=1.mpi=1.thread=1.hyper=1
466944 setenv OMP_NUM_THREADS 1; srun -n 1 -C haswell --ntasks-per-node 1 --cpu_bind=cores -c 2 ./lmp_mutrino_kokkos_omp -sf kk -k on t 1 -pk kokkos neigh half neigh/qeq full 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_omp.kind=core.size=512K.node=1.mpi=1.thread=1.hyper=1

Run commands and logfile links for column Kokkos/serial

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