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

Natoms CPU (mpi,hyper) OMP (mpi,hyper,thread)
3648 0.01009 (32,2) 0.01941 (8,4,8)
7296 0.0141 (64,4) 0.02437 (8,4,8)
14592 0.01927 (64,4) 0.02842 (8,4,8)
29184 0.02352 (64,4) 0.03113 (8,4,8)
58368 0.02944 (64,4) 0.03482 (16,4,4)
116736 0.02697 (32,2) 0.03779 (8,4,8)

Run commands and logfile links for column CPU

3648 srun -n 32 --ntasks-per-node 32 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=4K.node=1.mpi=32.hyper=2
7296 srun -n 64 --ntasks-per-node 64 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=8K.node=1.mpi=64.hyper=4
14592 srun -n 64 --ntasks-per-node 64 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=16K.node=1.mpi=64.hyper=4
29184 srun -n 64 --ntasks-per-node 64 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=32K.node=1.mpi=64.hyper=4
58368 srun -n 64 --ntasks-per-node 64 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=64K.node=1.mpi=64.hyper=4
116736 srun -n 32 --ntasks-per-node 32 --overcommit ./lmp_bgq_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=bgq.pkg=cpu.kind=node.size=128K.node=1.mpi=32.hyper=2

Run commands and logfile links for column OMP

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