diff --git a/bench/POTENTIALS/in.bop b/bench/POTENTIALS/in.bop index f285d13c7c..58bed77f43 100644 --- a/bench/POTENTIALS/in.bop +++ b/bench/POTENTIALS/in.bop @@ -13,7 +13,7 @@ create_box 2 box create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 pair_style bop -pair_coeff * * CdTe.bop Cd Te +pair_coeff * * CdTe.bop.table Cd Te mass 1 112.4 mass 2 127.6 diff --git a/bench/POTENTIALS/log.16Mar18.bop.1 b/bench/POTENTIALS/log.16Mar18.bop.1 index 015bf0f305..0690dc48a0 100644 --- a/bench/POTENTIALS/log.16Mar18.bop.1 +++ b/bench/POTENTIALS/log.16Mar18.bop.1 @@ -14,10 +14,12 @@ Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) 1 by 1 by 1 MPI processor grid create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 Created 32000 atoms - Time spent = 0.00193691 secs + Time spent = 0.00191426 secs pair_style bop -pair_coeff * * CdTe.bop Cd Te +pair_coeff * * CdTe.bop.table Cd Te +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading potential file CdTe.bop.table with DATE: 2012-06-25 mass 1 112.4 mass 2 127.6 @@ -36,33 +38,33 @@ run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.1 + master list distance cutoff = 5 ghost atom cutoff = 14.7 - binsize = 1.05, bins = 131 131 66 + binsize = 2.5, bins = 55 55 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 27.17 | 27.17 | 27.17 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1000 0 0 4136.1954 3468.3214 - 100 1000 0 0 4136.1954 3468.3214 -Loop time of 0.486724 on 1 procs for 100 steps with 32000 atoms + 0 1000 -69539.487 0 -65403.292 3473.2595 + 100 572.16481 -67769.936 0 -65403.35 1838.6993 +Loop time of 24.1696 on 1 procs for 100 steps with 32000 atoms -Performance: 17.751 ns/day, 1.352 hours/ns, 205.455 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.357 ns/day, 67.138 hours/ns, 4.137 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.064003 | 0.064003 | 0.064003 | 0.0 | 13.15 -Neigh | 0.36615 | 0.36615 | 0.36615 | 0.0 | 75.23 -Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 5.03 -Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 -Modify | 0.023037 | 0.023037 | 0.023037 | 0.0 | 4.73 -Other | | 0.008954 | | | 1.84 +Pair | 23.355 | 23.355 | 23.355 | 0.0 | 96.63 +Neigh | 0.7545 | 0.7545 | 0.7545 | 0.0 | 3.12 +Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.11 +Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 +Modify | 0.024145 | 0.024145 | 0.024145 | 0.0 | 0.10 +Other | | 0.009326 | | | 0.04 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -70,11 +72,11 @@ Nghost: 35071 ave 35071 max 35071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min +FullNghs: 141288 ave 141288 max 141288 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 0 -Ave neighs/atom = 0 +Total # of neighbors = 141288 +Ave neighs/atom = 4.41525 Neighbor list builds = 14 Dangerous builds = 0 -Total wall time: 0:00:00 +Total wall time: 0:00:24 diff --git a/bench/POTENTIALS/log.16Mar18.bop.4 b/bench/POTENTIALS/log.16Mar18.bop.4 index 0ac1cc9f3f..13eca0c7e4 100644 --- a/bench/POTENTIALS/log.16Mar18.bop.4 +++ b/bench/POTENTIALS/log.16Mar18.bop.4 @@ -14,10 +14,12 @@ Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) 2 by 2 by 1 MPI processor grid create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 Created 32000 atoms - Time spent = 0.000608683 secs + Time spent = 0.000597477 secs pair_style bop -pair_coeff * * CdTe.bop Cd Te +pair_coeff * * CdTe.bop.table Cd Te +Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading potential file CdTe.bop.table with DATE: 2012-06-25 mass 1 112.4 mass 2 127.6 @@ -36,45 +38,45 @@ run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.1 + master list distance cutoff = 5 ghost atom cutoff = 14.7 - binsize = 1.05, bins = 131 131 66 + binsize = 2.5, bins = 55 55 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.497 | 8.497 | 8.497 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1000 0 0 4136.1954 3468.3214 - 100 1000 0 0 4136.1954 3468.3214 -Loop time of 0.203971 on 4 procs for 100 steps with 32000 atoms + 0 1000 -69539.487 0 -65403.292 3473.2595 + 100 572.16481 -67769.936 0 -65403.35 1838.6993 +Loop time of 6.50033 on 4 procs for 100 steps with 32000 atoms -Performance: 42.359 ns/day, 0.567 hours/ns, 490.266 timesteps/s +Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.023027 | 0.023097 | 0.023184 | 0.0 | 11.32 -Neigh | 0.14493 | 0.14556 | 0.14659 | 0.2 | 71.36 -Comm | 0.020405 | 0.021607 | 0.022162 | 0.5 | 10.59 -Output | 4.8161e-05 | 4.9949e-05 | 5.4359e-05 | 0.0 | 0.02 -Modify | 0.0089087 | 0.009183 | 0.0093095 | 0.2 | 4.50 -Other | | 0.004473 | | | 2.19 +Pair | 5.7879 | 5.975 | 6.1607 | 5.4 | 91.92 +Neigh | 0.27603 | 0.27621 | 0.27647 | 0.0 | 4.25 +Comm | 0.049869 | 0.23531 | 0.42241 | 27.2 | 3.62 +Output | 4.9829e-05 | 5.9724e-05 | 8.5592e-05 | 0.0 | 0.00 +Modify | 0.0089927 | 0.0090921 | 0.0092406 | 0.1 | 0.14 +Other | | 0.004665 | | | 0.07 -Nlocal: 8000 ave 8022 max 7985 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 15171 ave 15186 max 15149 min -Histogram: 1 0 0 0 0 1 0 0 1 1 +Nlocal: 8000 ave 8006 max 7994 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 15171 ave 15177 max 15165 min +Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 35322 ave 35412 max 35267 min +Histogram: 1 0 1 1 0 0 0 0 0 1 -Total # of neighbors = 0 -Ave neighs/atom = 0 +Total # of neighbors = 141288 +Ave neighs/atom = 4.41525 Neighbor list builds = 14 Dangerous builds = 0 -Total wall time: 0:00:00 +Total wall time: 0:00:06