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) |
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 |
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 |