Loading bench/POTENTIALS/log.26Jun12.adp.1→bench/POTENTIALS/log.16Mar18.adp.1 +75 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP units metal Loading @@ -12,6 +14,7 @@ Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.00184107 secs pair_style adp pair_coeff * * Ni.adp Ni Loading @@ -26,17 +29,36 @@ fix 1 all nve timestep 0.005 run 100 Memory usage per processor = 25.3022 Mbytes Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.168 ghost atom cutoff = 6.168 binsize = 3.084, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 27.56 | 27.56 | 27.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 Loop time of 17.8688 on 1 procs for 100 steps with 32000 atoms Loop time of 11.9854 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 17.078 (95.5745) Neigh time (%) = 0.677115 (3.78937) Comm time (%) = 0.0346231 (0.193763) Outpt time (%) = 0.000118971 (0.000665802) Other time (%) = 0.0789182 (0.441653) Performance: 3.604 ns/day, 6.659 hours/ns, 8.344 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 | 11.447 | 11.447 | 11.447 | 0.0 | 95.51 Neigh | 0.48465 | 0.48465 | 0.48465 | 0.0 | 4.04 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.16 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 Modify | 0.025319 | 0.025319 | 0.025319 | 0.0 | 0.21 Other | | 0.009125 | | | 0.08 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -50,3 +72,4 @@ Ave neighs/atom = 41.7823 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:12 bench/POTENTIALS/log.26Jun12.adp.4→bench/POTENTIALS/log.16Mar18.adp.4 +75 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP units metal Loading @@ -12,6 +14,7 @@ Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.000586033 secs pair_style adp pair_coeff * * Ni.adp Ni Loading @@ -26,17 +29,36 @@ fix 1 all nve timestep 0.005 run 100 Memory usage per processor = 8.14011 Mbytes Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.168 ghost atom cutoff = 6.168 binsize = 3.084, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 Loop time of 4.95441 on 4 procs for 100 steps with 32000 atoms Loop time of 3.49752 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 4.6421 (93.6964) Neigh time (%) = 0.176992 (3.57242) Comm time (%) = 0.110454 (2.22941) Outpt time (%) = 7.62939e-05 (0.00153992) Other time (%) = 0.0247837 (0.500235) Performance: 12.352 ns/day, 1.943 hours/ns, 28.592 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3203 | 3.3261 | 3.3317 | 0.3 | 95.10 Neigh | 0.12544 | 0.12594 | 0.12634 | 0.1 | 3.60 Comm | 0.024059 | 0.03001 | 0.035574 | 2.9 | 0.86 Output | 4.8161e-05 | 6.8128e-05 | 0.00011802 | 0.0 | 0.00 Modify | 0.010666 | 0.010841 | 0.011109 | 0.2 | 0.31 Other | | 0.00457 | | | 0.13 Nlocal: 8000 ave 8044 max 7960 min Histogram: 1 0 0 1 0 1 0 0 0 1 Loading @@ -50,3 +72,4 @@ Ave neighs/atom = 41.7823 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:03 bench/POTENTIALS/log.16Mar18.airebo.1 0 → 100644 +87 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 1 MPI processor grid reading atoms ... 60 atoms replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms Time spent = 0.00154901 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H velocity all create 300.0 761341 fix 1 all nve timestep 0.0005 thermo 10 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 = 10.7 ghost atom cutoff = 10.7 binsize = 5.35, bins = 14 13 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, 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) = 106.4 | 106.4 | 106.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139299.7 0 -138034.03 7998.7287 10 161.33916 -138711.85 0 -138031.17 33242.273 20 208.59505 -138911.77 0 -138031.73 -3199.2371 30 139.73485 -138617.76 0 -138028.23 10890.529 40 142.15332 -138628.03 0 -138028.3 14614.022 50 114.21945 -138509.87 0 -138027.98 24700.885 60 164.9432 -138725.08 0 -138029.19 35135.722 70 162.14928 -138714.86 0 -138030.77 5666.4609 80 157.17575 -138694.81 0 -138031.7 19838.161 90 196.16354 -138859.65 0 -138032.05 -7942.9718 100 178.30378 -138783.8 0 -138031.55 31012.15 Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 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 | 55.299 | 55.299 | 55.299 | 0.0 | 90.74 Neigh | 5.5777 | 5.5777 | 5.5777 | 0.0 | 9.15 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.05 Output | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.00 Modify | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.04 Other | | 0.012 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48190 ave 48190 max 48190 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: 2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22217870 Ave neighs/atom = 680.695 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:01:02 bench/POTENTIALS/log.16Mar18.airebo.4 0 → 100644 +87 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 4 MPI processor grid reading atoms ... 60 atoms replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms Time spent = 0.00070262 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H velocity all create 300.0 761341 fix 1 all nve timestep 0.0005 thermo 10 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 = 10.7 ghost atom cutoff = 10.7 binsize = 5.35, bins = 14 13 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, 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) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139299.7 0 -138034.03 7998.7287 10 161.33916 -138711.85 0 -138031.17 33242.273 20 208.59505 -138911.77 0 -138031.73 -3199.2371 30 139.73485 -138617.76 0 -138028.23 10890.529 40 142.15332 -138628.03 0 -138028.3 14614.022 50 114.21945 -138509.87 0 -138027.98 24700.885 60 164.9432 -138725.08 0 -138029.19 35135.722 70 162.14928 -138714.86 0 -138030.77 5666.4609 80 157.17575 -138694.81 0 -138031.7 19838.161 90 196.16354 -138859.65 0 -138032.05 -7942.9718 100 178.30378 -138783.8 0 -138031.55 31012.15 Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 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 | 14.538 | 14.589 | 14.654 | 1.3 | 87.00 Neigh | 1.8853 | 1.8992 | 1.9159 | 0.8 | 11.33 Comm | 0.18073 | 0.25896 | 0.31361 | 10.6 | 1.54 Output | 0.00050807 | 0.0040419 | 0.0077746 | 5.6 | 0.02 Modify | 0.0094635 | 0.0096973 | 0.0099616 | 0.2 | 0.06 Other | | 0.007481 | | | 0.04 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 22614.5 ave 22629 max 22601 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 22217870 Ave neighs/atom = 680.695 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:17 bench/POTENTIALS/log.26Jun12.bop.1→bench/POTENTIALS/log.16Mar18.bop.1 +80 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk CdTe via BOP units metal Loading @@ -12,13 +14,14 @@ 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 pair_style bop 4.9 pair_style bop pair_coeff * * CdTe.bop Cd Te mass 1 112.4 mass 2 127.6 communicate single cutoff 14.7 comm_modify cutoff 14.7 velocity all create 1000.0 376847 loop geom Loading @@ -30,17 +33,36 @@ fix 1 all nve timestep 0.001 run 100 Memory usage per processor = 73.7078 Mbytes 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 ghost atom cutoff = 14.7 binsize = 1.05, bins = 131 131 66 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 Step Temp E_pair E_mol TotEng Press 0 1000 -69539.48 0 -65403.285 3468.3799 100 572.83068 -67772.68 0 -65403.34 1847.9403 Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms 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 Pair time (%) = 79.1627 (98.623) Neigh time (%) = 0.973292 (1.21255) Comm time (%) = 0.051837 (0.0645799) Outpt time (%) = 0.000120163 (0.000149702) Other time (%) = 0.0800123 (0.0996815) 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 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 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -48,10 +70,11 @@ 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: 141090 ave 141090 max 141090 min FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141090 Ave neighs/atom = 4.40906 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:00 Loading
bench/POTENTIALS/log.26Jun12.adp.1→bench/POTENTIALS/log.16Mar18.adp.1 +75 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP units metal Loading @@ -12,6 +14,7 @@ Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.00184107 secs pair_style adp pair_coeff * * Ni.adp Ni Loading @@ -26,17 +29,36 @@ fix 1 all nve timestep 0.005 run 100 Memory usage per processor = 25.3022 Mbytes Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.168 ghost atom cutoff = 6.168 binsize = 3.084, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 27.56 | 27.56 | 27.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 Loop time of 17.8688 on 1 procs for 100 steps with 32000 atoms Loop time of 11.9854 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 17.078 (95.5745) Neigh time (%) = 0.677115 (3.78937) Comm time (%) = 0.0346231 (0.193763) Outpt time (%) = 0.000118971 (0.000665802) Other time (%) = 0.0789182 (0.441653) Performance: 3.604 ns/day, 6.659 hours/ns, 8.344 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 | 11.447 | 11.447 | 11.447 | 0.0 | 95.51 Neigh | 0.48465 | 0.48465 | 0.48465 | 0.0 | 4.04 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.16 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 Modify | 0.025319 | 0.025319 | 0.025319 | 0.0 | 0.21 Other | | 0.009125 | | | 0.08 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -50,3 +72,4 @@ Ave neighs/atom = 41.7823 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:12
bench/POTENTIALS/log.26Jun12.adp.4→bench/POTENTIALS/log.16Mar18.adp.4 +75 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP units metal Loading @@ -12,6 +14,7 @@ Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.000586033 secs pair_style adp pair_coeff * * Ni.adp Ni Loading @@ -26,17 +29,36 @@ fix 1 all nve timestep 0.005 run 100 Memory usage per processor = 8.14011 Mbytes Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.168 ghost atom cutoff = 6.168 binsize = 3.084, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 Loop time of 4.95441 on 4 procs for 100 steps with 32000 atoms Loop time of 3.49752 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 4.6421 (93.6964) Neigh time (%) = 0.176992 (3.57242) Comm time (%) = 0.110454 (2.22941) Outpt time (%) = 7.62939e-05 (0.00153992) Other time (%) = 0.0247837 (0.500235) Performance: 12.352 ns/day, 1.943 hours/ns, 28.592 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3203 | 3.3261 | 3.3317 | 0.3 | 95.10 Neigh | 0.12544 | 0.12594 | 0.12634 | 0.1 | 3.60 Comm | 0.024059 | 0.03001 | 0.035574 | 2.9 | 0.86 Output | 4.8161e-05 | 6.8128e-05 | 0.00011802 | 0.0 | 0.00 Modify | 0.010666 | 0.010841 | 0.011109 | 0.2 | 0.31 Other | | 0.00457 | | | 0.13 Nlocal: 8000 ave 8044 max 7960 min Histogram: 1 0 0 1 0 1 0 0 0 1 Loading @@ -50,3 +72,4 @@ Ave neighs/atom = 41.7823 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:03
bench/POTENTIALS/log.16Mar18.airebo.1 0 → 100644 +87 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 1 MPI processor grid reading atoms ... 60 atoms replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms Time spent = 0.00154901 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H velocity all create 300.0 761341 fix 1 all nve timestep 0.0005 thermo 10 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 = 10.7 ghost atom cutoff = 10.7 binsize = 5.35, bins = 14 13 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, 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) = 106.4 | 106.4 | 106.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139299.7 0 -138034.03 7998.7287 10 161.33916 -138711.85 0 -138031.17 33242.273 20 208.59505 -138911.77 0 -138031.73 -3199.2371 30 139.73485 -138617.76 0 -138028.23 10890.529 40 142.15332 -138628.03 0 -138028.3 14614.022 50 114.21945 -138509.87 0 -138027.98 24700.885 60 164.9432 -138725.08 0 -138029.19 35135.722 70 162.14928 -138714.86 0 -138030.77 5666.4609 80 157.17575 -138694.81 0 -138031.7 19838.161 90 196.16354 -138859.65 0 -138032.05 -7942.9718 100 178.30378 -138783.8 0 -138031.55 31012.15 Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 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 | 55.299 | 55.299 | 55.299 | 0.0 | 90.74 Neigh | 5.5777 | 5.5777 | 5.5777 | 0.0 | 9.15 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.05 Output | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.00 Modify | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.04 Other | | 0.012 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48190 ave 48190 max 48190 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: 2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22217870 Ave neighs/atom = 680.695 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:01:02
bench/POTENTIALS/log.16Mar18.airebo.4 0 → 100644 +87 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 4 MPI processor grid reading atoms ... 60 atoms replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms Time spent = 0.00070262 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H velocity all create 300.0 761341 fix 1 all nve timestep 0.0005 thermo 10 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 = 10.7 ghost atom cutoff = 10.7 binsize = 5.35, bins = 14 13 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, 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) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139299.7 0 -138034.03 7998.7287 10 161.33916 -138711.85 0 -138031.17 33242.273 20 208.59505 -138911.77 0 -138031.73 -3199.2371 30 139.73485 -138617.76 0 -138028.23 10890.529 40 142.15332 -138628.03 0 -138028.3 14614.022 50 114.21945 -138509.87 0 -138027.98 24700.885 60 164.9432 -138725.08 0 -138029.19 35135.722 70 162.14928 -138714.86 0 -138030.77 5666.4609 80 157.17575 -138694.81 0 -138031.7 19838.161 90 196.16354 -138859.65 0 -138032.05 -7942.9718 100 178.30378 -138783.8 0 -138031.55 31012.15 Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 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 | 14.538 | 14.589 | 14.654 | 1.3 | 87.00 Neigh | 1.8853 | 1.8992 | 1.9159 | 0.8 | 11.33 Comm | 0.18073 | 0.25896 | 0.31361 | 10.6 | 1.54 Output | 0.00050807 | 0.0040419 | 0.0077746 | 5.6 | 0.02 Modify | 0.0094635 | 0.0096973 | 0.0099616 | 0.2 | 0.06 Other | | 0.007481 | | | 0.04 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 22614.5 ave 22629 max 22601 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 22217870 Ave neighs/atom = 680.695 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:17
bench/POTENTIALS/log.26Jun12.bop.1→bench/POTENTIALS/log.16Mar18.bop.1 +80 −0 Original line number Diff line number Diff line LAMMPS (29 Jun 2012) LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # bulk CdTe via BOP units metal Loading @@ -12,13 +14,14 @@ 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 pair_style bop 4.9 pair_style bop pair_coeff * * CdTe.bop Cd Te mass 1 112.4 mass 2 127.6 communicate single cutoff 14.7 comm_modify cutoff 14.7 velocity all create 1000.0 376847 loop geom Loading @@ -30,17 +33,36 @@ fix 1 all nve timestep 0.001 run 100 Memory usage per processor = 73.7078 Mbytes 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 ghost atom cutoff = 14.7 binsize = 1.05, bins = 131 131 66 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 Step Temp E_pair E_mol TotEng Press 0 1000 -69539.48 0 -65403.285 3468.3799 100 572.83068 -67772.68 0 -65403.34 1847.9403 Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms 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 Pair time (%) = 79.1627 (98.623) Neigh time (%) = 0.973292 (1.21255) Comm time (%) = 0.051837 (0.0645799) Outpt time (%) = 0.000120163 (0.000149702) Other time (%) = 0.0800123 (0.0996815) 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 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 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -48,10 +70,11 @@ 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: 141090 ave 141090 max 141090 min FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141090 Ave neighs/atom = 4.40906 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:00
