Loading examples/airebo/log.29Jun18.airebo-0-0.g++.1→examples/airebo/log.12Dec18.airebo-0-0.g++.1 +15 −16 Original line number Diff line number Diff line LAMMPS (29 Jun 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -16,7 +15,7 @@ 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 = 0.00136042 secs Time spent = 0.00132823 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -46,31 +45,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0756 10 179.38448 -137931.29 0 -137174.48 15656.689 20 206.89283 -138047.05 0 -137174.19 -24047.407 0 300 -138442.83 0 -137177.16 2463.0755 10 179.38448 -137931.29 0 -137174.48 15656.69 20 206.89283 -138047.06 0 -137174.19 -24047.407 30 150.81289 -137807.48 0 -137171.21 -16524.191 40 173.24289 -137902.32 0 -137171.42 -5721.7187 50 151.80722 -137812.37 0 -137171.91 3489.8954 60 199.06038 -138013.7 0 -137173.88 17887.024 60 199.06038 -138013.7 0 -137173.88 17887.025 70 217.84848 -138093.82 0 -137174.73 -12266.16 80 202.34667 -138029.28 0 -137175.59 -7623.6635 80 202.34667 -138029.28 0 -137175.59 -7623.6634 90 194.92367 -137997.12 0 -137174.75 -32277.173 100 185.2078 -137954.64 0 -137173.26 -6888.5104 Loop time of 5.00753 on 1 procs for 100 steps with 32640 atoms Loop time of 4.96876 on 1 procs for 100 steps with 32640 atoms Performance: 0.863 ns/day, 27.820 hours/ns, 19.970 timesteps/s Performance: 0.869 ns/day, 27.604 hours/ns, 20.126 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 | 3.4898 | 3.4898 | 3.4898 | 0.0 | 69.69 Neigh | 1.4697 | 1.4697 | 1.4697 | 0.0 | 29.35 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 0.32 Output | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.44 Other | | 0.009297 | | | 0.19 Pair | 3.4535 | 3.4535 | 3.4535 | 0.0 | 69.50 Neigh | 1.4688 | 1.4688 | 1.4688 | 0.0 | 29.56 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 0.30 Output | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.02 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.44 Other | | 0.008734 | | | 0.18 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/airebo/log.29Jun18.airebo-0-0.g++.4→examples/airebo/log.12Dec18.airebo-0-0.g++.4 +16 −17 Original line number Diff line number Diff line LAMMPS (29 Jun 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -16,7 +15,7 @@ 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 = 0.000609159 secs Time spent = 0.000664234 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -46,31 +45,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0756 10 179.38448 -137931.29 0 -137174.48 15656.689 20 206.89283 -138047.05 0 -137174.19 -24047.407 0 300 -138442.83 0 -137177.16 2463.0755 10 179.38448 -137931.29 0 -137174.48 15656.69 20 206.89283 -138047.06 0 -137174.19 -24047.407 30 150.81289 -137807.48 0 -137171.21 -16524.191 40 173.24289 -137902.32 0 -137171.42 -5721.7187 50 151.80722 -137812.37 0 -137171.91 3489.8954 60 199.06038 -138013.7 0 -137173.88 17887.024 60 199.06038 -138013.7 0 -137173.88 17887.025 70 217.84848 -138093.82 0 -137174.73 -12266.16 80 202.34667 -138029.28 0 -137175.59 -7623.6635 80 202.34667 -138029.28 0 -137175.59 -7623.6634 90 194.92367 -137997.12 0 -137174.75 -32277.173 100 185.2078 -137954.64 0 -137173.26 -6888.5104 Loop time of 1.50369 on 4 procs for 100 steps with 32640 atoms Loop time of 1.44469 on 4 procs for 100 steps with 32640 atoms Performance: 2.873 ns/day, 8.354 hours/ns, 66.503 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 2.990 ns/day, 8.026 hours/ns, 69.219 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92943 | 0.95749 | 0.97327 | 1.8 | 63.68 Neigh | 0.456 | 0.46115 | 0.46657 | 0.7 | 30.67 Comm | 0.048775 | 0.068415 | 0.10077 | 8.2 | 4.55 Output | 0.00044918 | 0.00073665 | 0.0015814 | 0.0 | 0.05 Modify | 0.0087936 | 0.0089477 | 0.0091038 | 0.1 | 0.60 Other | | 0.006951 | | | 0.46 Pair | 0.92215 | 0.93812 | 0.95363 | 1.6 | 64.94 Neigh | 0.45592 | 0.45842 | 0.46002 | 0.2 | 31.73 Comm | 0.016539 | 0.03352 | 0.050276 | 8.6 | 2.32 Output | 0.00043154 | 0.00059217 | 0.001025 | 0.0 | 0.04 Modify | 0.0087888 | 0.0090455 | 0.0095809 | 0.3 | 0.63 Other | | 0.004989 | | | 0.35 Nlocal: 8160 ave 8163 max 8157 min Histogram: 1 1 0 0 0 0 0 0 1 1 Loading examples/airebo/log.27Nov18.airebo-m.g++.1→examples/airebo/log.12Dec18.airebo-m.g++.1 +27 −27 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.00141144 secs Time spent = 0.00136471 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 pair_coeff * * CH.airebo-m C H Reading potential file CH.airebo-m with DATE: 2016-03-15 velocity all create 300.0 761341 Loading @@ -45,7 +45,7 @@ Neighbor list info ... 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 -139283.82 0 -138018.14 152.25271 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 Loading @@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms 100 164.05694 -138706.58 0 -138014.44 5157.5517 Loop time of 64.5779 on 1 procs for 100 steps with 32640 atoms Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.067 ns/day, 358.766 hours/ns, 1.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 Other | | 0.01076 | | | 0.02 Pair | 59.905 | 59.905 | 59.905 | 0.0 | 92.76 Neigh | 4.615 | 4.615 | 4.615 | 0.0 | 7.15 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 0.04 Output | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.00 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.03 Other | | 0.01029 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/airebo/log.27Nov18.airebo-m.g++.4→examples/airebo/log.12Dec18.airebo-m.g++.4 +27 −27 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.000637531 secs Time spent = 0.000692129 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 pair_coeff * * CH.airebo-m C H Reading potential file CH.airebo-m with DATE: 2016-03-15 velocity all create 300.0 761341 Loading @@ -45,7 +45,7 @@ Neighbor list info ... 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 -139283.82 0 -138018.14 152.25271 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 Loading @@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms 100 164.05694 -138706.58 0 -138014.44 5157.5517 Loop time of 17.8093 on 4 procs for 100 steps with 32640 atoms Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 timesteps/s 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 0.243 ns/day, 98.940 hours/ns, 5.615 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 16.084 | 16.308 | 3.4 | 88.41 Neigh | 1.6017 | 1.6334 | 1.7006 | 3.1 | 8.98 Comm | 0.1603 | 0.45122 | 0.59951 | 26.0 | 2.48 Output | 0.00042605 | 0.00073195 | 0.0016003 | 0.0 | 0.00 Modify | 0.0092106 | 0.010544 | 0.014411 | 2.2 | 0.06 Other | | 0.01193 | | | 0.07 Pair | 15.932 | 16.012 | 16.082 | 1.5 | 89.91 Neigh | 1.5933 | 1.6063 | 1.6173 | 0.7 | 9.02 Comm | 0.098741 | 0.17402 | 0.2676 | 16.8 | 0.98 Output | 0.00044513 | 0.00074279 | 0.0016048 | 0.0 | 0.00 Modify | 0.0088906 | 0.0089375 | 0.008992 | 0.0 | 0.05 Other | | 0.007106 | | | 0.04 Nlocal: 8160 ave 8167 max 8153 min Histogram: 1 0 1 0 0 0 0 1 0 1 Loading examples/airebo/log.27Nov18.airebo.g++.1→examples/airebo/log.12Dec18.airebo.g++.1 +28 −28 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.00144172 secs Time spent = 0.0013268 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo C H Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 pair_coeff * * CH.airebo C H Reading potential file CH.airebo with DATE: 2011-10-25 velocity all create 300.0 761341 Loading @@ -45,31 +45,31 @@ Neighbor list info ... 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 -139300.72 0 -138035.04 7988.6647 0 300 -139300.72 0 -138035.04 7988.6646 10 161.34683 -138712.9 0 -138032.19 33228.921 20 208.59504 -138912.79 0 -138032.74 -3211.8806 30 139.7513 -138618.85 0 -138029.25 10878.143 40 142.14562 -138629.02 0 -138029.32 14601.302 50 114.23401 -138510.95 0 -138029 24691.125 50 114.23401 -138510.95 0 -138029 24691.124 60 164.92002 -138726 0 -138030.21 35125.541 70 162.15256 -138715.9 0 -138031.79 5658.7946 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 90 196.15907 -138860.65 0 -138033.07 -7950.8463 100 178.31875 -138784.89 0 -138032.57 30997.671 Loop time of 57.9914 on 1 procs for 100 steps with 32640 atoms Loop time of 57.482 on 1 procs for 100 steps with 32640 atoms Performance: 0.074 ns/day, 322.174 hours/ns, 1.724 timesteps/s Performance: 0.075 ns/day, 319.344 hours/ns, 1.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.275 | 53.275 | 53.275 | 0.0 | 91.87 Neigh | 4.6548 | 4.6548 | 4.6548 | 0.0 | 8.03 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 0.05 Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.00 Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.04 Other | | 0.01089 | | | 0.02 Pair | 52.796 | 52.796 | 52.796 | 0.0 | 91.85 Neigh | 4.6286 | 4.6286 | 4.6286 | 0.0 | 8.05 Comm | 0.024035 | 0.024035 | 0.024035 | 0.0 | 0.04 Output | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.04 Other | | 0.01014 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -84,4 +84,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:59 Total wall time: 0:00:58 Loading
examples/airebo/log.29Jun18.airebo-0-0.g++.1→examples/airebo/log.12Dec18.airebo-0-0.g++.1 +15 −16 Original line number Diff line number Diff line LAMMPS (29 Jun 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -16,7 +15,7 @@ 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 = 0.00136042 secs Time spent = 0.00132823 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -46,31 +45,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0756 10 179.38448 -137931.29 0 -137174.48 15656.689 20 206.89283 -138047.05 0 -137174.19 -24047.407 0 300 -138442.83 0 -137177.16 2463.0755 10 179.38448 -137931.29 0 -137174.48 15656.69 20 206.89283 -138047.06 0 -137174.19 -24047.407 30 150.81289 -137807.48 0 -137171.21 -16524.191 40 173.24289 -137902.32 0 -137171.42 -5721.7187 50 151.80722 -137812.37 0 -137171.91 3489.8954 60 199.06038 -138013.7 0 -137173.88 17887.024 60 199.06038 -138013.7 0 -137173.88 17887.025 70 217.84848 -138093.82 0 -137174.73 -12266.16 80 202.34667 -138029.28 0 -137175.59 -7623.6635 80 202.34667 -138029.28 0 -137175.59 -7623.6634 90 194.92367 -137997.12 0 -137174.75 -32277.173 100 185.2078 -137954.64 0 -137173.26 -6888.5104 Loop time of 5.00753 on 1 procs for 100 steps with 32640 atoms Loop time of 4.96876 on 1 procs for 100 steps with 32640 atoms Performance: 0.863 ns/day, 27.820 hours/ns, 19.970 timesteps/s Performance: 0.869 ns/day, 27.604 hours/ns, 20.126 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 | 3.4898 | 3.4898 | 3.4898 | 0.0 | 69.69 Neigh | 1.4697 | 1.4697 | 1.4697 | 0.0 | 29.35 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 0.32 Output | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.44 Other | | 0.009297 | | | 0.19 Pair | 3.4535 | 3.4535 | 3.4535 | 0.0 | 69.50 Neigh | 1.4688 | 1.4688 | 1.4688 | 0.0 | 29.56 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 0.30 Output | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.02 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.44 Other | | 0.008734 | | | 0.18 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/airebo/log.29Jun18.airebo-0-0.g++.4→examples/airebo/log.12Dec18.airebo-0-0.g++.4 +16 −17 Original line number Diff line number Diff line LAMMPS (29 Jun 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -16,7 +15,7 @@ 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 = 0.000609159 secs Time spent = 0.000664234 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -46,31 +45,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0756 10 179.38448 -137931.29 0 -137174.48 15656.689 20 206.89283 -138047.05 0 -137174.19 -24047.407 0 300 -138442.83 0 -137177.16 2463.0755 10 179.38448 -137931.29 0 -137174.48 15656.69 20 206.89283 -138047.06 0 -137174.19 -24047.407 30 150.81289 -137807.48 0 -137171.21 -16524.191 40 173.24289 -137902.32 0 -137171.42 -5721.7187 50 151.80722 -137812.37 0 -137171.91 3489.8954 60 199.06038 -138013.7 0 -137173.88 17887.024 60 199.06038 -138013.7 0 -137173.88 17887.025 70 217.84848 -138093.82 0 -137174.73 -12266.16 80 202.34667 -138029.28 0 -137175.59 -7623.6635 80 202.34667 -138029.28 0 -137175.59 -7623.6634 90 194.92367 -137997.12 0 -137174.75 -32277.173 100 185.2078 -137954.64 0 -137173.26 -6888.5104 Loop time of 1.50369 on 4 procs for 100 steps with 32640 atoms Loop time of 1.44469 on 4 procs for 100 steps with 32640 atoms Performance: 2.873 ns/day, 8.354 hours/ns, 66.503 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 2.990 ns/day, 8.026 hours/ns, 69.219 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92943 | 0.95749 | 0.97327 | 1.8 | 63.68 Neigh | 0.456 | 0.46115 | 0.46657 | 0.7 | 30.67 Comm | 0.048775 | 0.068415 | 0.10077 | 8.2 | 4.55 Output | 0.00044918 | 0.00073665 | 0.0015814 | 0.0 | 0.05 Modify | 0.0087936 | 0.0089477 | 0.0091038 | 0.1 | 0.60 Other | | 0.006951 | | | 0.46 Pair | 0.92215 | 0.93812 | 0.95363 | 1.6 | 64.94 Neigh | 0.45592 | 0.45842 | 0.46002 | 0.2 | 31.73 Comm | 0.016539 | 0.03352 | 0.050276 | 8.6 | 2.32 Output | 0.00043154 | 0.00059217 | 0.001025 | 0.0 | 0.04 Modify | 0.0087888 | 0.0090455 | 0.0095809 | 0.3 | 0.63 Other | | 0.004989 | | | 0.35 Nlocal: 8160 ave 8163 max 8157 min Histogram: 1 1 0 0 0 0 0 0 1 1 Loading
examples/airebo/log.27Nov18.airebo-m.g++.1→examples/airebo/log.12Dec18.airebo-m.g++.1 +27 −27 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.00141144 secs Time spent = 0.00136471 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 pair_coeff * * CH.airebo-m C H Reading potential file CH.airebo-m with DATE: 2016-03-15 velocity all create 300.0 761341 Loading @@ -45,7 +45,7 @@ Neighbor list info ... 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 -139283.82 0 -138018.14 152.25271 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 Loading @@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms 100 164.05694 -138706.58 0 -138014.44 5157.5517 Loop time of 64.5779 on 1 procs for 100 steps with 32640 atoms Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.067 ns/day, 358.766 hours/ns, 1.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 Other | | 0.01076 | | | 0.02 Pair | 59.905 | 59.905 | 59.905 | 0.0 | 92.76 Neigh | 4.615 | 4.615 | 4.615 | 0.0 | 7.15 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 0.04 Output | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.00 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.03 Other | | 0.01029 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/airebo/log.27Nov18.airebo-m.g++.4→examples/airebo/log.12Dec18.airebo-m.g++.4 +27 −27 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.000637531 secs Time spent = 0.000692129 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 pair_coeff * * CH.airebo-m C H Reading potential file CH.airebo-m with DATE: 2016-03-15 velocity all create 300.0 761341 Loading @@ -45,7 +45,7 @@ Neighbor list info ... 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 -139283.82 0 -138018.14 152.25271 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 Loading @@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms 100 164.05694 -138706.58 0 -138014.44 5157.5517 Loop time of 17.8093 on 4 procs for 100 steps with 32640 atoms Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 timesteps/s 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 0.243 ns/day, 98.940 hours/ns, 5.615 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 16.084 | 16.308 | 3.4 | 88.41 Neigh | 1.6017 | 1.6334 | 1.7006 | 3.1 | 8.98 Comm | 0.1603 | 0.45122 | 0.59951 | 26.0 | 2.48 Output | 0.00042605 | 0.00073195 | 0.0016003 | 0.0 | 0.00 Modify | 0.0092106 | 0.010544 | 0.014411 | 2.2 | 0.06 Other | | 0.01193 | | | 0.07 Pair | 15.932 | 16.012 | 16.082 | 1.5 | 89.91 Neigh | 1.5933 | 1.6063 | 1.6173 | 0.7 | 9.02 Comm | 0.098741 | 0.17402 | 0.2676 | 16.8 | 0.98 Output | 0.00044513 | 0.00074279 | 0.0016048 | 0.0 | 0.00 Modify | 0.0088906 | 0.0089375 | 0.008992 | 0.0 | 0.05 Other | | 0.007106 | | | 0.04 Nlocal: 8160 ave 8167 max 8153 min Histogram: 1 0 1 0 0 0 0 1 0 1 Loading
examples/airebo/log.27Nov18.airebo.g++.1→examples/airebo/log.12Dec18.airebo.g++.1 +28 −28 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,14 +15,14 @@ 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 = 0.00144172 secs Time spent = 0.0013268 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo C H Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 pair_coeff * * CH.airebo C H Reading potential file CH.airebo with DATE: 2011-10-25 velocity all create 300.0 761341 Loading @@ -45,31 +45,31 @@ Neighbor list info ... 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 -139300.72 0 -138035.04 7988.6647 0 300 -139300.72 0 -138035.04 7988.6646 10 161.34683 -138712.9 0 -138032.19 33228.921 20 208.59504 -138912.79 0 -138032.74 -3211.8806 30 139.7513 -138618.85 0 -138029.25 10878.143 40 142.14562 -138629.02 0 -138029.32 14601.302 50 114.23401 -138510.95 0 -138029 24691.125 50 114.23401 -138510.95 0 -138029 24691.124 60 164.92002 -138726 0 -138030.21 35125.541 70 162.15256 -138715.9 0 -138031.79 5658.7946 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 90 196.15907 -138860.65 0 -138033.07 -7950.8463 100 178.31875 -138784.89 0 -138032.57 30997.671 Loop time of 57.9914 on 1 procs for 100 steps with 32640 atoms Loop time of 57.482 on 1 procs for 100 steps with 32640 atoms Performance: 0.074 ns/day, 322.174 hours/ns, 1.724 timesteps/s Performance: 0.075 ns/day, 319.344 hours/ns, 1.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.275 | 53.275 | 53.275 | 0.0 | 91.87 Neigh | 4.6548 | 4.6548 | 4.6548 | 0.0 | 8.03 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 0.05 Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.00 Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.04 Other | | 0.01089 | | | 0.02 Pair | 52.796 | 52.796 | 52.796 | 0.0 | 91.85 Neigh | 4.6286 | 4.6286 | 4.6286 | 0.0 | 8.05 Comm | 0.024035 | 0.024035 | 0.024035 | 0.0 | 0.04 Output | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.04 Other | | 0.01014 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -84,4 +84,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:59 Total wall time: 0:00:58
