ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update log files in python pair style example

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

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