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update log files in python pair style example

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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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60
examples/python/log.4May17.pair_python_melt.g++.4
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@ -19,7 +19,7 @@ mass * 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
@ -48,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
Loop time of 18.0035 on 4 procs for 250 steps with 4000 atoms
Loop time of 12.7083 on 4 procs for 250 steps with 4000 atoms
Performance: 5998.838 tau/day, 13.886 timesteps/s
31.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 8498.384 tau/day, 19.672 timesteps/s
31.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 16.784 | 17.18 | 17.611 | 8.9 | 95.43
Neigh | 0.066257 | 0.066613 | 0.066967 | 0.1 | 0.37
Comm | 0.31192 | 0.74265 | 1.1386 | 42.7 | 4.13
Output | 0.000344 | 0.00076 | 0.001983 | 0.0 | 0.00
Modify | 0.010618 | 0.010763 | 0.010947 | 0.1 | 0.06
Other | | 0.00278 | | | 0.02
Pair | 11.491 | 11.96 | 12.464 | 10.0 | 94.11
Neigh | 0.065058 | 0.065956 | 0.067066 | 0.3 | 0.52
Comm | 0.16288 | 0.66706 | 1.1373 | 42.2 | 5.25
Output | 0.000416 | 0.00085025 | 0.002121 | 0.0 | 0.01
Modify | 0.010849 | 0.011123 | 0.011321 | 0.2 | 0.09
Other | | 0.003005 | | | 0.02
Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@ -88,7 +88,7 @@ read_restart melt.restart
4000 atoms
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
fix 1 all nve
@ -114,20 +114,20 @@ Step Temp E_pair E_mol TotEng Press
400 1.6388136 -4.7387093 0 -2.2811035 5.9331084
450 1.6431295 -4.7452215 0 -2.2811435 5.8929898
500 1.643316 -4.7454222 0 -2.2810644 5.8454817
Loop time of 17.8516 on 4 procs for 250 steps with 4000 atoms
Loop time of 12.6852 on 4 procs for 250 steps with 4000 atoms
Performance: 6049.891 tau/day, 14.004 timesteps/s
Performance: 8513.855 tau/day, 19.708 timesteps/s
31.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 16.549 | 17.138 | 17.615 | 9.3 | 96.00
Neigh | 0.1326 | 0.13573 | 0.13709 | 0.5 | 0.76
Comm | 0.083467 | 0.56179 | 1.1533 | 51.4 | 3.15
Output | 0.000353 | 0.000703 | 0.00173 | 0.0 | 0.00
Modify | 0.011229 | 0.011437 | 0.011847 | 0.2 | 0.06
Other | | 0.004124 | | | 0.02
Pair | 11.653 | 11.92 | 12.472 | 9.6 | 93.97
Neigh | 0.13284 | 0.13556 | 0.13729 | 0.5 | 1.07
Comm | 0.051389 | 0.60884 | 0.88175 | 43.0 | 4.80
Output | 0.000362 | 0.0046985 | 0.008143 | 5.1 | 0.04
Modify | 0.011007 | 0.011344 | 0.011857 | 0.3 | 0.09
Other | | 0.004278 | | | 0.03
Nlocal: 1000 ave 1012 max 983 min
Histogram: 1 0 0 0 0 0 2 0 0 1
@ -157,7 +157,7 @@ read_data melt.data
4000 velocities
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
@ -186,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6384234 -4.7389689 0 -2.2819482 5.9315273
200 1.6428814 -4.7460743 0 -2.2823683 5.8888228
250 1.6432631 -4.7466603 0 -2.2823818 5.8398819
Loop time of 17.5277 on 4 procs for 250 steps with 4000 atoms
Loop time of 12.5324 on 4 procs for 250 steps with 4000 atoms
Performance: 6161.664 tau/day, 14.263 timesteps/s
31.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 8617.631 tau/day, 19.948 timesteps/s
31.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 16.46 | 17.032 | 17.348 | 8.3 | 97.17
Neigh | 0.063784 | 0.06495 | 0.065515 | 0.3 | 0.37
Comm | 0.10004 | 0.41613 | 0.98807 | 53.0 | 2.37
Output | 0.000331 | 0.00081525 | 0.002223 | 0.0 | 0.00
Modify | 0.010998 | 0.011169 | 0.011264 | 0.1 | 0.06
Other | | 0.002774 | | | 0.02
Pair | 11.648 | 11.918 | 12.387 | 8.3 | 95.10
Neigh | 0.064038 | 0.06537 | 0.065914 | 0.3 | 0.52
Comm | 0.065189 | 0.53362 | 0.80384 | 39.4 | 4.26
Output | 0.000346 | 0.0007525 | 0.001938 | 0.0 | 0.01
Modify | 0.011255 | 0.01155 | 0.011852 | 0.2 | 0.09
Other | | 0.002751 | | | 0.02
Nlocal: 1000 ave 1013 max 989 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@ -214,4 +214,4 @@ Neighbor list builds = 12
Dangerous builds not checked
shell rm melt.data melt.restart
Total wall time: 0:00:55
Total wall time: 0:00:39