From 41ccf832bf83e11b1d3898e0437c9ab41d011f5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 30 Dec 2018 04:30:58 -0500 Subject: [PATCH] update log files --- ...0-0.g++.1 => log.12Dec18.airebo-0-0.g++.1} | 31 +++++----- ...0-0.g++.4 => log.12Dec18.airebo-0-0.g++.4} | 33 ++++++----- ...ebo-m.g++.1 => log.12Dec18.airebo-m.g++.1} | 54 +++++++++--------- ...ebo-m.g++.4 => log.12Dec18.airebo-m.g++.4} | 54 +++++++++--------- ....airebo.g++.1 => log.12Dec18.airebo.g++.1} | 56 +++++++++---------- ....airebo.g++.4 => log.12Dec18.airebo.g++.4} | 56 +++++++++---------- ...18.rebo2.g++.1 => log.12Dec18.rebo2.g++.1} | 27 +++++---- ...18.rebo2.g++.4 => log.12Dec18.rebo2.g++.4} | 27 +++++---- 8 files changed, 167 insertions(+), 171 deletions(-) rename examples/airebo/{log.29Jun18.airebo-0-0.g++.1 => log.12Dec18.airebo-0-0.g++.1} (77%) rename examples/airebo/{log.29Jun18.airebo-0-0.g++.4 => log.12Dec18.airebo-0-0.g++.4} (76%) rename examples/airebo/{log.27Nov18.airebo-m.g++.1 => log.12Dec18.airebo-m.g++.1} (67%) rename examples/airebo/{log.27Nov18.airebo-m.g++.4 => log.12Dec18.airebo-m.g++.4} (67%) rename examples/airebo/{log.27Nov18.airebo.g++.1 => log.12Dec18.airebo.g++.1} (67%) rename examples/airebo/{log.27Nov18.airebo.g++.4 => log.12Dec18.airebo.g++.4} (66%) rename examples/airebo/{log.29Jun18.rebo2.g++.1 => log.12Dec18.rebo2.g++.1} (76%) rename examples/airebo/{log.29Jun18.rebo2.g++.4 => log.12Dec18.rebo2.g++.4} (76%) diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.1 b/examples/airebo/log.12Dec18.airebo-0-0.g++.1 similarity index 77% rename from examples/airebo/log.29Jun18.airebo-0-0.g++.1 rename to examples/airebo/log.12Dec18.airebo-0-0.g++.1 index d61c8e8b34..7efacc2dd7 100644 --- a/examples/airebo/log.29Jun18.airebo-0-0.g++.1 +++ b/examples/airebo/log.12Dec18.airebo-0-0.g++.1 @@ -1,5 +1,4 @@ -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 @@ -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 @@ -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 diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.4 b/examples/airebo/log.12Dec18.airebo-0-0.g++.4 similarity index 76% rename from examples/airebo/log.29Jun18.airebo-0-0.g++.4 rename to examples/airebo/log.12Dec18.airebo-0-0.g++.4 index 72d6fdd211..e2afb10452 100644 --- a/examples/airebo/log.29Jun18.airebo-0-0.g++.4 +++ b/examples/airebo/log.12Dec18.airebo-0-0.g++.4 @@ -1,5 +1,4 @@ -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 @@ -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 @@ -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 diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.1 b/examples/airebo/log.12Dec18.airebo-m.g++.1 similarity index 67% rename from examples/airebo/log.27Nov18.airebo-m.g++.1 rename to examples/airebo/log.12Dec18.airebo-m.g++.1 index 44d8b9d59c..8042130645 100644 --- a/examples/airebo/log.27Nov18.airebo-m.g++.1 +++ b/examples/airebo/log.12Dec18.airebo-m.g++.1 @@ -1,36 +1,36 @@ -LAMMPS (27 Nov 2018) +LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +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 +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 +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_style airebo/morse 3.0 1 1 +pair_coeff * * CH.airebo-m C H +Reading potential file CH.airebo-m with DATE: 2016-03-15 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -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 @@ -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 diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.4 b/examples/airebo/log.12Dec18.airebo-m.g++.4 similarity index 67% rename from examples/airebo/log.27Nov18.airebo-m.g++.4 rename to examples/airebo/log.12Dec18.airebo-m.g++.4 index a4cc55211b..1aab3b3544 100644 --- a/examples/airebo/log.27Nov18.airebo-m.g++.4 +++ b/examples/airebo/log.12Dec18.airebo-m.g++.4 @@ -1,36 +1,36 @@ -LAMMPS (27 Nov 2018) +LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +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 +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 +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_style airebo/morse 3.0 1 1 +pair_coeff * * CH.airebo-m C H +Reading potential file CH.airebo-m with DATE: 2016-03-15 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -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 @@ -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 diff --git a/examples/airebo/log.27Nov18.airebo.g++.1 b/examples/airebo/log.12Dec18.airebo.g++.1 similarity index 67% rename from examples/airebo/log.27Nov18.airebo.g++.1 rename to examples/airebo/log.12Dec18.airebo.g++.1 index 3713c8a8f8..ccc156c15b 100644 --- a/examples/airebo/log.27Nov18.airebo.g++.1 +++ b/examples/airebo/log.12Dec18.airebo.g++.1 @@ -1,36 +1,36 @@ -LAMMPS (27 Nov 2018) +LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +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 +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 +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_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -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 @@ -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 diff --git a/examples/airebo/log.27Nov18.airebo.g++.4 b/examples/airebo/log.12Dec18.airebo.g++.4 similarity index 66% rename from examples/airebo/log.27Nov18.airebo.g++.4 rename to examples/airebo/log.12Dec18.airebo.g++.4 index 335690684a..fbdd9ed2e1 100644 --- a/examples/airebo/log.27Nov18.airebo.g++.4 +++ b/examples/airebo/log.12Dec18.airebo.g++.4 @@ -1,36 +1,36 @@ -LAMMPS (27 Nov 2018) +LAMMPS (12 Dec 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +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 +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 = 0.00262594 secs + Time spent = 0.000614405 secs -neighbor 0.5 bin -neigh_modify delay 5 every 1 +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_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -45,31 +45,31 @@ 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 -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 16.4395 on 4 procs for 100 steps with 32640 atoms +Loop time of 15.9743 on 4 procs for 100 steps with 32640 atoms -Performance: 0.263 ns/day, 91.331 hours/ns, 6.083 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.270 ns/day, 88.746 hours/ns, 6.260 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 | 14.263 | 14.349 | 14.483 | 2.3 | 87.28 -Neigh | 1.6071 | 1.6283 | 1.6636 | 1.7 | 9.90 -Comm | 0.26261 | 0.43435 | 0.52323 | 16.1 | 2.64 -Output | 0.00042105 | 0.0007121 | 0.001538 | 0.0 | 0.00 -Modify | 0.00898 | 0.009112 | 0.0093675 | 0.2 | 0.06 -Other | | 0.0184 | | | 0.11 +Pair | 14.13 | 14.185 | 14.258 | 1.3 | 88.80 +Neigh | 1.5945 | 1.6093 | 1.6237 | 0.9 | 10.07 +Comm | 0.075436 | 0.16329 | 0.23273 | 14.3 | 1.02 +Output | 0.00041533 | 0.00069332 | 0.0014405 | 0.0 | 0.00 +Modify | 0.0089853 | 0.0090484 | 0.0091338 | 0.1 | 0.06 +Other | | 0.007319 | | | 0.05 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 diff --git a/examples/airebo/log.29Jun18.rebo2.g++.1 b/examples/airebo/log.12Dec18.rebo2.g++.1 similarity index 76% rename from examples/airebo/log.29Jun18.rebo2.g++.1 rename to examples/airebo/log.12Dec18.rebo2.g++.1 index 54c87ab474..83c3a8ebea 100644 --- a/examples/airebo/log.29Jun18.rebo2.g++.1 +++ b/examples/airebo/log.12Dec18.rebo2.g++.1 @@ -1,5 +1,4 @@ -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 @@ -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 = 0.00153542 secs + Time spent = 0.0013907 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -50,27 +49,27 @@ Step Temp E_pair E_mol TotEng Press 10 179.37985 -137931.27 0 -137174.48 15655.936 20 206.87654 -138046.99 0 -137174.19 -24042.627 30 150.80122 -137807.43 0 -137171.21 -16524.118 - 40 173.24945 -137902.35 0 -137171.42 -5716.9118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 50 151.80455 -137812.36 0 -137171.91 3480.4584 60 199.08777 -138013.82 0 -137173.88 17881.372 70 217.85748 -138093.86 0 -137174.73 -12270.999 - 80 202.37482 -138029.39 0 -137175.59 -7622.732 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 90 194.90628 -137997.05 0 -137174.75 -32267.471 100 185.17818 -137954.51 0 -137173.26 -6901.7499 -Loop time of 5.03541 on 1 procs for 100 steps with 32640 atoms +Loop time of 4.96341 on 1 procs for 100 steps with 32640 atoms -Performance: 0.858 ns/day, 27.975 hours/ns, 19.859 timesteps/s -99.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.870 ns/day, 27.574 hours/ns, 20.147 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 | 3.5083 | 3.5083 | 3.5083 | 0.0 | 69.67 -Neigh | 1.4785 | 1.4785 | 1.4785 | 0.0 | 29.36 -Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 0.32 -Output | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.02 -Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.44 -Other | | 0.009286 | | | 0.18 +Pair | 3.4476 | 3.4476 | 3.4476 | 0.0 | 69.46 +Neigh | 1.4692 | 1.4692 | 1.4692 | 0.0 | 29.60 +Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 0.31 +Output | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 +Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.44 +Other | | 0.008718 | | | 0.18 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/airebo/log.29Jun18.rebo2.g++.4 b/examples/airebo/log.12Dec18.rebo2.g++.4 similarity index 76% rename from examples/airebo/log.29Jun18.rebo2.g++.4 rename to examples/airebo/log.12Dec18.rebo2.g++.4 index b7d63dd2e5..f38f484238 100644 --- a/examples/airebo/log.29Jun18.rebo2.g++.4 +++ b/examples/airebo/log.12Dec18.rebo2.g++.4 @@ -1,5 +1,4 @@ -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 @@ -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 = 0.00151467 secs + Time spent = 0.000644684 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -50,27 +49,27 @@ Step Temp E_pair E_mol TotEng Press 10 179.37985 -137931.27 0 -137174.48 15655.936 20 206.87654 -138046.99 0 -137174.19 -24042.627 30 150.80122 -137807.43 0 -137171.21 -16524.118 - 40 173.24945 -137902.35 0 -137171.42 -5716.9118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 50 151.80455 -137812.36 0 -137171.91 3480.4584 60 199.08777 -138013.82 0 -137173.88 17881.372 70 217.85748 -138093.86 0 -137174.73 -12270.999 - 80 202.37482 -138029.39 0 -137175.59 -7622.732 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 90 194.90628 -137997.05 0 -137174.75 -32267.471 100 185.17818 -137954.51 0 -137173.26 -6901.7499 -Loop time of 1.49632 on 4 procs for 100 steps with 32640 atoms +Loop time of 1.4517 on 4 procs for 100 steps with 32640 atoms -Performance: 2.887 ns/day, 8.313 hours/ns, 66.831 timesteps/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.976 ns/day, 8.065 hours/ns, 68.885 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.93275 | 0.95717 | 0.97367 | 1.6 | 63.97 -Neigh | 0.45634 | 0.46084 | 0.46749 | 0.6 | 30.80 -Comm | 0.038283 | 0.062074 | 0.090508 | 7.6 | 4.15 -Output | 0.00046492 | 0.00072992 | 0.0015128 | 0.0 | 0.05 -Modify | 0.0088651 | 0.0090639 | 0.0093012 | 0.2 | 0.61 -Other | | 0.006436 | | | 0.43 +Pair | 0.92079 | 0.93883 | 0.95524 | 1.6 | 64.67 +Neigh | 0.45826 | 0.46013 | 0.46316 | 0.3 | 31.70 +Comm | 0.02183 | 0.038046 | 0.052974 | 7.5 | 2.62 +Output | 0.00044131 | 0.00057179 | 0.00093198 | 0.0 | 0.04 +Modify | 0.0088243 | 0.0089917 | 0.0092998 | 0.2 | 0.62 +Other | | 0.005127 | | | 0.35 Nlocal: 8160 ave 8163 max 8157 min Histogram: 1 1 0 0 0 0 0 0 1 1