diff --git a/examples/airebo/in.airebo-0-0 b/examples/airebo/in.airebo-0-0 new file mode 100644 index 0000000000..edcb1561fb --- /dev/null +++ b/examples/airebo/in.airebo-0-0 @@ -0,0 +1,22 @@ +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + +replicate 17 16 2 + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * ../../potentials/CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 diff --git a/examples/airebo/in.rebo2 b/examples/airebo/in.rebo2 new file mode 100644 index 0000000000..6834528ffb --- /dev/null +++ b/examples/airebo/in.rebo2 @@ -0,0 +1,22 @@ +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + +replicate 17 16 2 + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * ../../potentials/CH.rebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.1 b/examples/airebo/log.29Jun18.airebo-0-0.g++.1 new file mode 100644 index 0000000000..d61c8e8b34 --- /dev/null +++ b/examples/airebo/log.29Jun18.airebo-0-0.g++.1 @@ -0,0 +1,88 @@ +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + 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 = 0.00136042 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * ../../potentials/CH.airebo C H +Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 + +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 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) = 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 + 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 + 70 217.84848 -138093.82 0 -137174.73 -12266.16 + 80 202.34667 -138029.28 0 -137175.59 -7623.6635 + 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 + +Performance: 0.863 ns/day, 27.820 hours/ns, 19.970 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 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460 ave 26460 max 26460 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: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.4 b/examples/airebo/log.29Jun18.airebo-0-0.g++.4 new file mode 100644 index 0000000000..72d6fdd211 --- /dev/null +++ b/examples/airebo/log.29Jun18.airebo-0-0.g++.4 @@ -0,0 +1,88 @@ +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + 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 = 0.000609159 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * ../../potentials/CH.airebo C H +Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 + +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 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) = 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 + 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 + 70 217.84848 -138093.82 0 -137174.73 -12266.16 + 80 202.34667 -138029.28 0 -137175.59 -7623.6635 + 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 + +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 + +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 + +Nlocal: 8160 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.1 b/examples/airebo/log.29Jun18.airebo-m.g++.1 similarity index 78% rename from examples/airebo/log.23Jun17.airebo-m.g++.1 rename to examples/airebo/log.29Jun18.airebo-m.g++.1 index 1483fcb4a6..ea587e9380 100644 --- a/examples/airebo/log.23Jun17.airebo-m.g++.1 +++ b/examples/airebo/log.29Jun18.airebo-m.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (23 Jun 2017) +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +16,7 @@ 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 = 0.00136828 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press 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 117.672 on 1 procs for 100 steps with 32640 atoms +Loop time of 64.9938 on 1 procs for 100 steps with 32640 atoms -Performance: 0.037 ns/day, 653.734 hours/ns, 0.850 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.066 ns/day, 361.077 hours/ns, 1.539 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 | 108.31 | 108.31 | 108.31 | 0.0 | 92.04 -Neigh | 9.2199 | 9.2199 | 9.2199 | 0.0 | 7.84 -Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.04 -Output | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.00 -Modify | 0.060962 | 0.060962 | 0.060962 | 0.0 | 0.05 -Other | | 0.02656 | | | 0.02 +Pair | 60.289 | 60.289 | 60.289 | 0.0 | 92.76 +Neigh | 4.6445 | 4.6445 | 4.6445 | 0.0 | 7.15 +Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.04 +Output | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.00 +Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.03 +Other | | 0.01114 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -83,4 +85,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:02:00 +Total wall time: 0:01:06 diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.4 b/examples/airebo/log.29Jun18.airebo-m.g++.4 similarity index 78% rename from examples/airebo/log.23Jun17.airebo-m.g++.4 rename to examples/airebo/log.29Jun18.airebo-m.g++.4 index 3a3d922bcb..d93f6f7c85 100644 --- a/examples/airebo/log.23Jun17.airebo-m.g++.4 +++ b/examples/airebo/log.29Jun18.airebo-m.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (23 Jun 2017) +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +16,7 @@ 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 = 0.000688076 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press 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 32.9268 on 4 procs for 100 steps with 32640 atoms +Loop time of 18.0388 on 4 procs for 100 steps with 32640 atoms -Performance: 0.131 ns/day, 182.927 hours/ns, 3.037 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.239 ns/day, 100.216 hours/ns, 5.544 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 | 28.045 | 28.537 | 29.42 | 10.4 | 86.67 -Neigh | 3.163 | 3.237 | 3.3761 | 4.7 | 9.83 -Comm | 0.09883 | 1.1206 | 1.6862 | 60.4 | 3.40 -Output | 0.00099325 | 0.0011329 | 0.0012462 | 0.3 | 0.00 -Modify | 0.016013 | 0.016726 | 0.017257 | 0.4 | 0.05 -Other | | 0.01459 | | | 0.04 +Pair | 15.983 | 16.085 | 16.285 | 2.9 | 89.17 +Neigh | 1.5975 | 1.6116 | 1.6215 | 0.8 | 8.93 +Comm | 0.11408 | 0.32424 | 0.43065 | 21.7 | 1.80 +Output | 0.00062895 | 0.0012782 | 0.0018394 | 1.2 | 0.01 +Modify | 0.0089653 | 0.0090135 | 0.0090837 | 0.0 | 0.05 +Other | | 0.007664 | | | 0.04 Nlocal: 8160 ave 8167 max 8153 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -83,4 +85,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:33 +Total wall time: 0:00:18 diff --git a/examples/airebo/log.23Jun17.airebo.g++.1 b/examples/airebo/log.29Jun18.airebo.g++.1 similarity index 78% rename from examples/airebo/log.23Jun17.airebo.g++.1 rename to examples/airebo/log.29Jun18.airebo.g++.1 index 0ef895dc28..12ba33cd95 100644 --- a/examples/airebo/log.23Jun17.airebo.g++.1 +++ b/examples/airebo/log.29Jun18.airebo.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (23 Jun 2017) +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +16,7 @@ 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 = 0.00137973 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 110.107 on 1 procs for 100 steps with 32640 atoms +Loop time of 58.178 on 1 procs for 100 steps with 32640 atoms -Performance: 0.039 ns/day, 611.705 hours/ns, 0.908 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.074 ns/day, 323.211 hours/ns, 1.719 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 100.76 | 100.76 | 100.76 | 0.0 | 91.51 -Neigh | 9.1909 | 9.1909 | 9.1909 | 0.0 | 8.35 -Comm | 0.058134 | 0.058134 | 0.058134 | 0.0 | 0.05 -Output | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.00 -Modify | 0.062212 | 0.062212 | 0.062212 | 0.0 | 0.06 -Other | | 0.03123 | | | 0.03 +Pair | 53.477 | 53.477 | 53.477 | 0.0 | 91.92 +Neigh | 4.6405 | 4.6405 | 4.6405 | 0.0 | 7.98 +Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 0.04 +Output | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.00 +Modify | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.04 +Other | | 0.01117 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -83,4 +85,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:01:52 +Total wall time: 0:00:59 diff --git a/examples/airebo/log.23Jun17.airebo.g++.4 b/examples/airebo/log.29Jun18.airebo.g++.4 similarity index 78% rename from examples/airebo/log.23Jun17.airebo.g++.4 rename to examples/airebo/log.29Jun18.airebo.g++.4 index 486b48a004..36794642af 100644 --- a/examples/airebo/log.23Jun17.airebo.g++.4 +++ b/examples/airebo/log.29Jun18.airebo.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (23 Jun 2017) +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +16,7 @@ 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 = 0.000712872 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 30.1916 on 4 procs for 100 steps with 32640 atoms +Loop time of 16.4409 on 4 procs for 100 steps with 32640 atoms -Performance: 0.143 ns/day, 167.731 hours/ns, 3.312 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.263 ns/day, 91.338 hours/ns, 6.082 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 26.083 | 26.31 | 26.795 | 5.5 | 87.14 -Neigh | 3.1781 | 3.2134 | 3.2775 | 2.2 | 10.64 -Comm | 0.086296 | 0.63643 | 0.88995 | 40.2 | 2.11 -Output | 0.00074124 | 0.0010698 | 0.0013616 | 0.7 | 0.00 -Modify | 0.015335 | 0.016373 | 0.017565 | 0.8 | 0.05 -Other | | 0.01457 | | | 0.05 +Pair | 14.212 | 14.384 | 14.487 | 3.0 | 87.49 +Neigh | 1.5943 | 1.615 | 1.6263 | 1.0 | 9.82 +Comm | 0.30944 | 0.42389 | 0.61698 | 19.2 | 2.58 +Output | 0.00065231 | 0.00094843 | 0.0018184 | 0.0 | 0.01 +Modify | 0.0092347 | 0.0093143 | 0.0094111 | 0.1 | 0.06 +Other | | 0.007456 | | | 0.05 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -83,4 +85,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:30 +Total wall time: 0:00:16 diff --git a/examples/airebo/log.29Jun18.rebo2.g++.1 b/examples/airebo/log.29Jun18.rebo2.g++.1 new file mode 100644 index 0000000000..54c87ab474 --- /dev/null +++ b/examples/airebo/log.29Jun18.rebo2.g++.1 @@ -0,0 +1,88 @@ +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + 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 = 0.00153542 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * ../../potentials/CH.rebo C H +Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3 + +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, 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) = 34.21 | 34.21 | 34.21 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 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 + 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 + 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 + +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 + +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 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460 ave 26460 max 26460 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: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/airebo/log.29Jun18.rebo2.g++.4 b/examples/airebo/log.29Jun18.rebo2.g++.4 new file mode 100644 index 0000000000..b7d63dd2e5 --- /dev/null +++ b/examples/airebo/log.29Jun18.rebo2.g++.4 @@ -0,0 +1,88 @@ +LAMMPS (29 Jun 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + 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 = 0.00151467 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * ../../potentials/CH.rebo C H +Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3 + +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, 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) = 11.75 | 11.94 | 12.13 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 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 + 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 + 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 + +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 + +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 + +Nlocal: 8160 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:01