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This commit is contained in:
Axel Kohlmeyer
2018-12-30 04:30:58 -05:00
parent 6d5ab3dac1
commit 41ccf832bf
8 changed files with 167 additions and 171 deletions
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31
examples/airebo/log.29Jun18.airebo-0-0.g++.1 → examples/airebo/log.12Dec18.airebo-0-0.g++.1
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@ -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

33
examples/airebo/log.29Jun18.airebo-0-0.g++.4 → examples/airebo/log.12Dec18.airebo-0-0.g++.4
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@ -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

30
examples/airebo/log.27Nov18.airebo-m.g++.1 → examples/airebo/log.12Dec18.airebo-m.g++.1
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@ -1,4 +1,4 @@
LAMMPS (27 Nov 2018)
LAMMPS (12 Dec 2018)
using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark
@ -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
@ -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

30
examples/airebo/log.27Nov18.airebo-m.g++.4 → examples/airebo/log.12Dec18.airebo-m.g++.4
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@ -1,4 +1,4 @@
LAMMPS (27 Nov 2018)
LAMMPS (12 Dec 2018)
using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark
@ -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
@ -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

32
examples/airebo/log.27Nov18.airebo.g++.1 → examples/airebo/log.12Dec18.airebo.g++.1
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@ -1,4 +1,4 @@
LAMMPS (27 Nov 2018)
LAMMPS (12 Dec 2018)
using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark
@ -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
@ -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

32
examples/airebo/log.27Nov18.airebo.g++.4 → examples/airebo/log.12Dec18.airebo.g++.4
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@ -1,4 +1,4 @@
LAMMPS (27 Nov 2018)
LAMMPS (12 Dec 2018)
using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark
@ -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 = 0.00262594 secs
Time spent = 0.000614405 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
@ -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

27
examples/airebo/log.29Jun18.rebo2.g++.1 → examples/airebo/log.12Dec18.rebo2.g++.1
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@ -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

27
examples/airebo/log.29Jun18.rebo2.g++.4 → examples/airebo/log.12Dec18.rebo2.g++.4
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@ -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