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update log files in python pair style example

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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4
examples/python/in.pair_python_hybrid
View File

@ -31,7 +31,7 @@ clear
read_restart hybrid.restart
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL
pair_coeff * * python potentials.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
fix 1 all nve
@ -47,7 +47,7 @@ atom_style atomic
read_data hybrid.data
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL
pair_coeff * * python potentials.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin

4
examples/python/in.pair_python_melt
View File

@ -30,7 +30,7 @@ clear
read_restart melt.restart
pair_style python 2.5
pair_coeff * * potentials.LAMMPSLJCutPotential lj
pair_coeff * * potentials.LJCutMelt lj
fix 1 all nve
@ -45,7 +45,7 @@ atom_style atomic
read_data melt.data
pair_style python 2.5
pair_coeff * * potentials.LAMMPSLJCutPotential lj
pair_coeff * * potentials.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no

62
examples/python/log.4May17.pair_python_hybrid.g++.1
View File

@ -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

138
examples/python/log.4May17.pair_python_hybrid.g++.4
View File

@ -11,7 +11,7 @@ Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 10 0 10 0 10
create_box 2 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 2 MPI processor grid
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass * 1.0
@ -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
@ -51,35 +51,35 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.044 | 4.044 | 4.044 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.953 | 3.953 | 3.953 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7733681 0 -2.2744931 -3.7033504
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
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 33.3499 on 2 procs for 250 steps with 4000 atoms
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
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 11.1422 on 4 procs for 250 steps with 4000 atoms
Performance: 3238.386 tau/day, 7.496 timesteps/s
31.8% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 9692.888 tau/day, 22.437 timesteps/s
35.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 31.739 | 32.45 | 33.16 | 12.5 | 97.30
Neigh | 0.12882 | 0.1292 | 0.12959 | 0.1 | 0.39
Comm | 0.04094 | 0.75173 | 1.4625 | 82.0 | 2.25
Output | 0.000352 | 0.0004115 | 0.000471 | 0.0 | 0.00
Modify | 0.014923 | 0.01509 | 0.015257 | 0.1 | 0.05
Other | | 0.003902 | | | 0.01
Pair | 10.448 | 10.772 | 10.937 | 5.9 | 96.67
Neigh | 0.062061 | 0.062949 | 0.06439 | 0.4 | 0.56
Comm | 0.12929 | 0.29444 | 0.61802 | 35.8 | 2.64
Output | 0.000301 | 0.000684 | 0.001824 | 0.0 | 0.01
Modify | 0.009803 | 0.0098622 | 0.010014 | 0.1 | 0.09
Other | | 0.002618 | | | 0.02
Nlocal: 2000 ave 2006 max 1994 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 3942 ave 3967 max 3917 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 2703.75 ave 2713 max 2689 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
@ -95,11 +95,11 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
read_restart hybrid.restart
orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 2 MPI processor grid
1 by 2 by 2 MPI processor grid
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
@ -128,35 +128,35 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.612 | 3.612 | 3.612 Mbytes
Step Temp E_pair E_mol TotEng Press
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
300 1.645592 -4.7496711 0 -2.2819002 5.8734193
350 1.6514972 -4.7580756 0 -2.2814491 5.810167
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 33.4436 on 2 procs for 250 steps with 4000 atoms
250 1.6323462 -4.7292062 0 -2.2812991 5.9762168
300 1.6451788 -4.7488091 0 -2.2816578 5.8375485
350 1.6171909 -4.7064928 0 -2.2813129 6.0094235
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 11.287 on 4 procs for 250 steps with 4000 atoms
Performance: 3229.315 tau/day, 7.475 timesteps/s
31.8% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 9568.520 tau/day, 22.149 timesteps/s
34.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 31.79 | 32.446 | 33.101 | 11.5 | 97.02
Neigh | 0.26891 | 0.26902 | 0.26912 | 0.0 | 0.80
Comm | 0.051997 | 0.70764 | 1.3633 | 77.9 | 2.12
Output | 0.000332 | 0.000396 | 0.00046 | 0.0 | 0.00
Modify | 0.01539 | 0.015553 | 0.015717 | 0.1 | 0.05
Other | | 0.005483 | | | 0.02
Pair | 10.274 | 10.76 | 11.02 | 8.8 | 95.33
Neigh | 0.12639 | 0.1291 | 0.13056 | 0.5 | 1.14
Comm | 0.12094 | 0.38226 | 0.87078 | 46.7 | 3.39
Output | 0.000297 | 0.0006965 | 0.001867 | 0.0 | 0.01
Modify | 0.010445 | 0.010638 | 0.011054 | 0.2 | 0.09
Other | | 0.003901 | | | 0.03
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 3912 ave 3920 max 3904 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nlocal: 1000 ave 1012 max 983 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost: 2699 ave 2706 max 2693 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
@ -172,14 +172,14 @@ atom_style atomic
read_data hybrid.data
orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 2 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
4000 atoms
reading velocities ...
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
@ -211,35 +211,35 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.247 | 3.247 | 3.247 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.6275257 -4.7224992 0 -2.281821 5.9567365
50 1.6454666 -4.7497515 0 -2.2821686 5.8729175
100 1.6512008 -4.7582693 0 -2.2820874 5.8090548
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 33.0043 on 2 procs for 250 steps with 4000 atoms
0 1.6323462 -4.7292062 0 -2.2812991 5.9762168
50 1.6450626 -4.7488948 0 -2.2819177 5.8370409
100 1.6169004 -4.7066969 0 -2.2819526 6.0082546
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 11.1573 on 4 procs for 250 steps with 4000 atoms
Performance: 3272.302 tau/day, 7.575 timesteps/s
31.8% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 9679.760 tau/day, 22.407 timesteps/s
35.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 31.676 | 32.248 | 32.819 | 10.1 | 97.71
Neigh | 0.12725 | 0.12751 | 0.12778 | 0.1 | 0.39
Comm | 0.038764 | 0.60973 | 1.1807 | 73.1 | 1.85
Output | 0.000359 | 0.000424 | 0.000489 | 0.0 | 0.00
Modify | 0.015441 | 0.01555 | 0.01566 | 0.1 | 0.05
Other | | 0.003519 | | | 0.01
Pair | 10.166 | 10.713 | 10.932 | 9.7 | 96.01
Neigh | 0.060687 | 0.062175 | 0.063163 | 0.4 | 0.56
Comm | 0.14931 | 0.36938 | 0.91686 | 52.5 | 3.31
Output | 0.00036 | 0.00058175 | 0.001228 | 0.0 | 0.01
Modify | 0.009918 | 0.010237 | 0.010388 | 0.2 | 0.09
Other | | 0.002356 | | | 0.02
Nlocal: 2000 ave 2004 max 1996 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 3923.5 ave 3927 max 3920 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nlocal: 1000 ave 1013 max 989 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 2695.5 ave 2706 max 2682 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
@ -247,4 +247,4 @@ Neighbor list builds = 12
Dangerous builds not checked
shell rm hybrid.data hybrid.restart
Total wall time: 0:01:42
Total wall time: 0:00:35

62
examples/python/log.4May17.pair_python_melt.g++.1
View File

@ -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 1.6324555 -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 62.2396 on 1 procs for 250 steps with 4000 atoms
Loop time of 24.2466 on 1 procs for 250 steps with 4000 atoms
Performance: 1735.231 tau/day, 4.017 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4454.233 tau/day, 10.311 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 61.865 | 61.865 | 61.865 | 0.0 | 99.40
Neigh | 0.24651 | 0.24651 | 0.24651 | 0.0 | 0.40
Comm | 0.049505 | 0.049505 | 0.049505 | 0.0 | 0.08
Output | 0.000738 | 0.000738 | 0.000738 | 0.0 | 0.00
Modify | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.11
Other | | 0.005964 | | | 0.01
Pair | 24.079 | 24.079 | 24.079 | 0.0 | 99.31
Neigh | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.54
Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.07
Output | 0.000271 | 0.000271 | 0.000271 | 0.0 | 0.00
Modify | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.06
Other | | 0.003428 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -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 1.6540555 -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 62.6472 on 1 procs for 250 steps with 4000 atoms
Loop time of 24.3239 on 1 procs for 250 steps with 4000 atoms
Performance: 1723.939 tau/day, 3.991 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4440.069 tau/day, 10.278 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 61.994 | 61.994 | 61.994 | 0.0 | 98.96
Neigh | 0.519 | 0.519 | 0.519 | 0.0 | 0.83
Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.08
Output | 0.000804 | 0.000804 | 0.000804 | 0.0 | 0.00
Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.11
Other | | 0.009016 | | | 0.01
Pair | 24.017 | 24.017 | 24.017 | 0.0 | 98.74
Neigh | 0.26927 | 0.26927 | 0.26927 | 0.0 | 1.11
Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.07
Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00
Modify | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.06
Other | | 0.004524 | | | 0.02
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -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 1.6537193 -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 62.6778 on 1 procs for 250 steps with 4000 atoms
Loop time of 22.9051 on 1 procs for 250 steps with 4000 atoms
Performance: 1723.098 tau/day, 3.989 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4715.116 tau/day, 10.915 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 62.298 | 62.298 | 62.298 | 0.0 | 99.39
Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.40
Comm | 0.04911 | 0.04911 | 0.04911 | 0.0 | 0.08
Output | 0.000797 | 0.000797 | 0.000797 | 0.0 | 0.00
Modify | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.11
Other | | 0.005419 | | | 0.01
Pair | 22.752 | 22.752 | 22.752 | 0.0 | 99.33
Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.53
Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.06
Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00
Modify | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.06
Other | | 0.002851 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -214,4 +214,4 @@ Neighbor list builds = 12
Dangerous builds not checked
shell rm melt.data melt.restart
Total wall time: 0:03:12
Total wall time: 0:01:13

60
examples/python/log.4May17.pair_python_melt.g++.4
View File

@ -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