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update log files in python pair style example

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This commit is contained in:
Axel Kohlmeyer
2017-05-17 08:00:21 -04:00
parent 13e16dc3f1
commit a34c935e20
6 changed files with 165 additions and 165 deletions
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62
examples/python/log.4May17.pair_python_hybrid.g++.1
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@ -19,7 +19,7 @@ mass * 1.0
velocity all create 3.0 87287
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin
@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
Loop time of 41.3888 on 1 procs for 250 steps with 4000 atoms
Loop time of 43.2436 on 1 procs for 250 steps with 4000 atoms
Performance: 2609.399 tau/day, 6.040 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2497.477 tau/day, 5.781 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.135 | 41.135 | 41.135 | 0.0 | 99.39
Neigh | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.41
Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 0.08
Output | 0.000513 | 0.000513 | 0.000513 | 0.0 | 0.00
Modify | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.11
Other | | 0.003913 | | | 0.01
Pair | 42.933 | 42.933 | 42.933 | 0.0 | 99.28
Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 0.57
Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 0.06
Output | 0.000519 | 0.000519 | 0.000519 | 0.0 | 0.00
Modify | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.06
Other | | 0.005912 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -99,7 +99,7 @@ read_restart hybrid.restart
4000 atoms
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
fix 1 all nve
@ -136,20 +136,20 @@ Step Temp E_pair E_mol TotEng Press
400 1.6540555 -4.7622999 0 -2.281837 5.8200413
450 1.6264734 -4.7200865 0 -2.2809863 5.9546991
500 1.6366891 -4.7350979 0 -2.2806781 5.9369284
Loop time of 41.5677 on 1 procs for 250 steps with 4000 atoms
Loop time of 46.2882 on 1 procs for 250 steps with 4000 atoms
Performance: 2598.172 tau/day, 6.014 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2333.206 tau/day, 5.401 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.124 | 41.124 | 41.124 | 0.0 | 98.93
Neigh | 0.35605 | 0.35605 | 0.35605 | 0.0 | 0.86
Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 0.08
Output | 0.000473 | 0.000473 | 0.000473 | 0.0 | 0.00
Modify | 0.046841 | 0.046841 | 0.046841 | 0.0 | 0.11
Other | | 0.005854 | | | 0.01
Pair | 45.662 | 45.662 | 45.662 | 0.0 | 98.65
Neigh | 0.55234 | 0.55234 | 0.55234 | 0.0 | 1.19
Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.08
Output | 0.000544 | 0.000544 | 0.000544 | 0.0 | 0.00
Modify | 0.029269 | 0.029269 | 0.029269 | 0.0 | 0.06
Other | | 0.008735 | | | 0.02
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -179,7 +179,7 @@ read_data hybrid.data
4000 velocities
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin
@ -219,20 +219,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6537193 -4.7627023 0 -2.2827434 5.8177704
200 1.6258731 -4.7205017 0 -2.2823017 5.952511
250 1.6370862 -4.7373176 0 -2.2823022 5.925807
Loop time of 41.7098 on 1 procs for 250 steps with 4000 atoms
Loop time of 46.4094 on 1 procs for 250 steps with 4000 atoms
Performance: 2589.318 tau/day, 5.994 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2327.115 tau/day, 5.387 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.458 | 41.458 | 41.458 | 0.0 | 99.40
Neigh | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.41
Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.08
Output | 0.000537 | 0.000537 | 0.000537 | 0.0 | 0.00
Modify | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.11
Other | | 0.003735 | | | 0.01
Pair | 46.066 | 46.066 | 46.066 | 0.0 | 99.26
Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 0.58
Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 0.07
Output | 0.000507 | 0.000507 | 0.000507 | 0.0 | 0.00
Modify | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.07
Other | | 0.006695 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -247,4 +247,4 @@ Neighbor list builds = 12
Dangerous builds not checked
shell rm hybrid.data hybrid.restart
Total wall time: 0:02:07
Total wall time: 0:02:20