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correct micelle data file without overwriting the molecule ids

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This commit is contained in:
Axel Kohlmeyer
2019-03-26 19:08:58 -04:00
parent dbd458e9e3
commit 1926c95625
5 changed files with 2026 additions and 2021 deletions
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3049
examples/micelle/data.micelle
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234
examples/micelle/log.28Feb2019.micelle-rigid.g++.1
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@ -1,5 +1,5 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation
@ -13,7 +13,7 @@ atom_style bond
# Soft potential push-off
read_data data.micelle
orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1)
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
1 by 1 by 1 MPI processor grid
reading atoms ...
1200 atoms
@ -25,9 +25,12 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000271559 secs
read_data CPU = 0.00115585 secs
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 8.39233e-05 secs
pair_style soft 1.12246
pair_coeff * * 0.0 1.12246
@ -60,54 +63,54 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40179153 0.017198847 0.86861538 0.75625658
50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879
100 0.45 0.73189198 0.056737309 1.2382543 2.321972
150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146
200 0.45 0.78767975 0.079977445 1.3172822 3.0463605
250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758
300 0.45 0.76847924 0.069944127 1.2880484 3.7420091
350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161
400 0.45 0.69469019 0.094115526 1.2384307 4.4786122
450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436
500 0.45 0.64066675 0.080351857 1.1706436 4.7965076
550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662
600 0.45 0.58371075 0.088545932 1.1218817 5.0963739
650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897
700 0.45 0.5394553 0.10365542 1.0927357 5.3370157
750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553
800 0.45 0.51563293 0.1030928 1.0683507 5.5156219
850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809
900 0.45 0.4758065 0.098479812 1.0239113 5.6783722
950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261
1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623
Loop time of 0.108068 on 1 procs for 1000 steps with 1200 atoms
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.107201 on 1 procs for 1000 steps with 1200 atoms
Performance: 3997492.279 tau/day, 9253.454 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4029800.456 tau/day, 9328.242 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 | 0.071711 | 0.071711 | 0.071711 | 0.0 | 66.36
Bond | 0.0039465 | 0.0039465 | 0.0039465 | 0.0 | 3.65
Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 16.13
Comm | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 1.72
Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.15
Modify | 0.01058 | 0.01058 | 0.01058 | 0.0 | 9.79
Other | | 0.00238 | | | 2.20
Pair | 0.072035 | 0.072035 | 0.072035 | 0.0 | 67.20
Bond | 0.0039918 | 0.0039918 | 0.0039918 | 0.0 | 3.72
Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 15.00
Comm | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 1.71
Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.15
Modify | 0.010665 | 0.010665 | 0.010665 | 0.0 | 9.95
Other | | 0.002429 | | | 2.27
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 206 ave 206 max 206 min
Nghost: 195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3191 ave 3191 max 3191 min
Neighs: 3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3191
Ave neighs/atom = 2.65917
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 99
Neighbor list builds = 92
Dangerous builds = 0
unfix 3
@ -150,16 +153,16 @@ thermo 1000
reset_timestep 0
group solvent molecule 0
0 atoms in group solvent
750 atoms in group solvent
group solute subtract all solvent
1200 atoms in group solute
450 atoms in group solute
unfix 1
unfix 2
unfix 4
fix 1 solvent nve
fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0
fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211
151 rigid bodies with 1200 atoms
150 rigid bodies with 450 atoms
fix 4 all enforce2d
run 20000
Neighbor list info ...
@ -176,111 +179,112 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.274 | 5.274 | 5.274 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657
1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121
2000 0.4080548 -1.7592744 0.094144249 -1.5884498 3.7941359
3000 0.43543409 -1.7704837 0.094144249 -1.5945142 2.0801732
4000 0.43624218 -1.7752975 0.094144249 -1.5991761 5.3401997
5000 0.44526204 -1.7627039 0.094144249 -1.5848875 1.8074242
6000 0.45601171 -1.7578409 0.094144249 -1.5780044 3.6999235
7000 0.45000311 -1.7707158 0.094144249 -1.5920085 14.198063
8000 0.49199853 -1.7647643 0.094144249 -1.5781653 1.1767602
9000 0.42662498 -1.7719397 0.094144249 -1.5976255 1.8316615
10000 0.44225069 -1.7704012 0.094144249 -1.5931507 4.2515329
11000 0.54415369 -1.7634927 0.094144249 -1.5670929 7.626065
12000 0.42501235 -1.7698463 0.094144249 -1.5958351 1.4118043
13000 0.48382538 -1.7497323 0.094144249 -1.5646692 2.2441707
14000 0.4376704 -1.7658795 0.094144249 -1.5894897 2.7170856
15000 0.42644426 -1.758103 0.094144249 -1.5838228 5.6129465
16000 0.37371943 -1.7881668 0.094144249 -1.6237944 4.0731922
17000 0.42320956 -1.7831129 0.094144249 -1.6094406 -4.2042077
18000 0.47319029 -1.7642512 0.094144249 -1.5811866 1.8859862
19000 0.45117547 -1.7736983 0.094144249 -1.5947706 -1.3566752
20000 0.48993295 -1.7820573 0.094144249 -1.5958465 -0.63347623
Loop time of 3.56168 on 1 procs for 20000 steps with 1200 atoms
0 0.44603578 -1.7056163 0.08808163 -1.2555023 3.4039736
1000 0.46008168 -1.9040837 0.08808163 -1.4425691 0.93225457
2000 0.44520658 -1.9317253 0.08808163 -1.4822843 3.8192896
3000 0.43988556 -1.945898 0.08808163 -1.5007759 3.0371634
4000 0.4646519 -1.9753553 0.08808163 -1.5101312 -1.8041178
5000 0.4362993 -1.9763715 0.08808163 -1.5341603 1.5037284
6000 0.47007384 -1.9833154 0.08808163 -1.5136905 2.1227653
7000 0.44854623 -1.9914288 0.08808163 -1.5392772 3.9458099
8000 0.43841372 -1.9779603 0.08808163 -1.5340328 -4.5429769
9000 0.4518303 -1.9834387 0.08808163 -1.5286215 4.4230447
10000 0.43562904 -2.001471 0.08808163 -1.5598038 1.8919582
11000 0.44014575 -1.9820611 0.08808163 -1.5367278 -2.1189418
12000 0.44466956 -2.0134014 0.08808163 -1.5643963 -2.5218497
13000 0.45274369 -2.021443 0.08808163 -1.5658844 2.4795173
14000 0.44742645 -2.011108 0.08808163 -1.5598653 -0.74697767
15000 0.4674843 -2.024737 0.08808163 -1.5572139 -1.9539999
16000 0.45610154 -2.0401029 0.08808163 -1.5818189 -0.53082066
17000 0.44679292 -2.0365577 0.08808163 -1.5858291 -6.5040295
18000 0.44279107 -2.0500326 0.08808163 -1.6025522 -0.051597102
19000 0.45603993 -2.0306289 0.08808163 -1.5723948 1.0986608
20000 0.44519606 -2.0412229 0.08808163 -1.5917904 -1.0406746
Loop time of 3.68102 on 1 procs for 20000 steps with 1200 atoms
Performance: 2425823.418 tau/day, 5615.332 timesteps/s
Performance: 2347175.802 tau/day, 5433.277 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 | 1.7048 | 1.7048 | 1.7048 | 0.0 | 47.86
Bond | 0.079658 | 0.079658 | 0.079658 | 0.0 | 2.24
Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 10.20
Comm | 0.042085 | 0.042085 | 0.042085 | 0.0 | 1.18
Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01
Modify | 1.3169 | 1.3169 | 1.3169 | 0.0 | 36.97
Other | | 0.05485 | | | 1.54
Pair | 1.7349 | 1.7349 | 1.7349 | 0.0 | 47.13
Bond | 0.079483 | 0.079483 | 0.079483 | 0.0 | 2.16
Neigh | 0.49063 | 0.49063 | 0.49063 | 0.0 | 13.33
Comm | 0.049093 | 0.049093 | 0.049093 | 0.0 | 1.33
Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01
Modify | 1.273 | 1.273 | 1.273 | 0.0 | 34.58
Other | | 0.05369 | | | 1.46
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 414 ave 414 max 414 min
Nghost: 395 ave 395 max 395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 8824 ave 8824 max 8824 min
Neighs: 8915 ave 8915 max 8915 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8824
Ave neighs/atom = 7.35333
Total # of neighbors = 8915
Ave neighs/atom = 7.42917
Ave special neighs/atom = 0.5
Neighbor list builds = 1148
Neighbor list builds = 1580
Dangerous builds = 0
unfix 5
unfix 4
fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211
151 rigid bodies with 1200 atoms
25.2208 = max distance from body owner to body atom
create bodies CPU = 0.00012517 secs
150 rigid bodies with 450 atoms
1.04536 = max distance from body owner to body atom
fix 4 all enforce2d
run 20000
Per MPI rank memory allocation (min/avg/max) = 8.642 | 8.642 | 8.642 Mbytes
Per MPI rank memory allocation (min/avg/max) = 8.633 | 8.633 | 8.633 Mbytes
Step Temp E_pair E_mol TotEng Press
20000 0.48993295 -1.7820573 0.094144249 -1.5958465 3.267595
21000 0.42136691 -1.7767171 0.094144249 -1.6033909 1.1186996
22000 0.42456205 -1.7606471 0.094144249 -1.5867205 2.8866506
23000 0.48026533 -1.7693864 0.094144249 -1.5849923 7.3708907
24000 0.51908347 -1.7748052 0.094144249 -1.5831165 -0.88177558
25000 0.46033763 -1.7615973 0.094144249 -1.580948 7.0803034
26000 0.48667124 -1.7625783 0.094144249 -1.5769804 -11.557404
27000 0.45085745 -1.7833193 0.094144249 -1.6044514 6.5390499
28000 0.47333185 -1.7561049 0.094144249 -1.5730137 -3.2587604
29000 0.46380712 -1.7830962 0.094144249 -1.6017949 7.1120026
30000 0.41845082 -1.7808054 0.094144249 -1.6080272 3.6435588
31000 0.510966 -1.7649896 0.094144249 -1.5748263 1.4979844
32000 0.42169482 -1.7623593 0.094144249 -1.5889716 2.6130718
33000 0.43724881 -1.769415 0.094144249 -1.5931044 1.1205627
34000 0.43753147 -1.7878022 0.094144249 -1.6114385 9.0463054
35000 0.44230686 -1.7554417 0.094144249 -1.5781806 3.776513
36000 0.39564972 -1.7614398 0.094144249 -1.5929464 4.6243057
37000 0.39176208 -1.7586072 0.094144249 -1.5908443 -2.1444581
38000 0.4601972 -1.7727349 0.094144249 -1.5921119 9.513042
39000 0.42107042 -1.7703643 0.094144249 -1.5970939 5.3409161
40000 0.45100889 -1.7794839 0.094144249 -1.6005876 -8.2877164
Loop time of 3.5613 on 1 procs for 20000 steps with 1200 atoms
20000 0.44519606 -2.0412229 0.08808163 -1.5917904 1.3058893
21000 0.4353376 -2.0483342 0.08808163 -1.6069035 0.53023317
22000 0.44034324 -2.0416876 0.08808163 -1.5961941 4.0327077
23000 0.4685403 -2.05295 0.08808163 -1.5845698 3.6792349
24000 0.44872075 -2.0320623 0.08808163 -1.579769 -2.0476923
25000 0.46829594 -2.0671408 0.08808163 -1.5989589 2.180811
26000 0.45257544 -2.0418792 0.08808163 -1.5864572 3.3924018
27000 0.44269664 -2.0409905 0.08808163 -1.5935868 -0.17012673
28000 0.46961216 -2.0552479 0.08808163 -1.5859978 -7.2870888
29000 0.46683129 -2.0438334 0.08808163 -1.5768404 3.0583141
30000 0.44262228 -2.036737 0.08808163 -1.5893937 0.087520915
31000 0.43517227 -2.0479672 0.08808163 -1.6066708 -0.3426009
32000 0.44543779 -2.0538031 0.08808163 -1.6041744 -0.2093148
33000 0.44629079 -2.0409901 0.08808163 -1.5906691 3.310113
34000 0.43058831 -2.0713827 0.08808163 -1.6338069 0.14128843
35000 0.44546512 -2.0427068 0.08808163 -1.593056 -3.1386697
36000 0.42971129 -2.0527435 0.08808163 -1.6158795 -2.7334963
37000 0.44707969 -2.0461803 0.08808163 -1.595219 -3.8777678
38000 0.43150818 -2.0435276 0.08808163 -1.6052052 0.2905487
39000 0.44463343 -2.0522113 0.08808163 -1.6032355 3.543123
40000 0.44582593 -2.052213 0.08808163 -1.6022693 1.1486536
Loop time of 3.69012 on 1 procs for 20000 steps with 1200 atoms
Performance: 2426077.738 tau/day, 5615.921 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2341388.948 tau/day, 5419.882 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 | 1.7113 | 1.7113 | 1.7113 | 0.0 | 48.05
Bond | 0.079594 | 0.079594 | 0.079594 | 0.0 | 2.23
Neigh | 0.36249 | 0.36249 | 0.36249 | 0.0 | 10.18
Comm | 0.042057 | 0.042057 | 0.042057 | 0.0 | 1.18
Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01
Modify | 1.3102 | 1.3102 | 1.3102 | 0.0 | 36.79
Other | | 0.05553 | | | 1.56
Pair | 1.756 | 1.756 | 1.756 | 0.0 | 47.59
Bond | 0.079221 | 0.079221 | 0.079221 | 0.0 | 2.15
Neigh | 0.49085 | 0.49085 | 0.49085 | 0.0 | 13.30
Comm | 0.048317 | 0.048317 | 0.048317 | 0.0 | 1.31
Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01
Modify | 1.2616 | 1.2616 | 1.2616 | 0.0 | 34.19
Other | | 0.05386 | | | 1.46
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 405 ave 405 max 405 min
Nghost: 393 ave 393 max 393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 8806 ave 8806 max 8806 min
Neighs: 9091 ave 9091 max 9091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8806
Ave neighs/atom = 7.33833
Total # of neighbors = 9091
Ave neighs/atom = 7.57583
Ave special neighs/atom = 0.5
Neighbor list builds = 1149
Neighbor list builds = 1582
Dangerous builds = 0
Total wall time: 0:00:07

264
examples/micelle/log.28Feb2019.micelle-rigid.g++.4
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@ -1,5 +1,5 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation
@ -13,7 +13,7 @@ atom_style bond
# Soft potential push-off
read_data data.micelle
orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1)
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
2 by 2 by 1 MPI processor grid
reading atoms ...
1200 atoms
@ -25,9 +25,12 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000175714 secs
read_data CPU = 0.00145626 secs
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 7.22408e-05 secs
pair_style soft 1.12246
pair_coeff * * 0.0 1.12246
@ -58,56 +61,56 @@ Neighbor list info ...
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40179153 0.017198847 0.86861538 0.75625658
50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879
100 0.45 0.73189198 0.056737309 1.2382543 2.321972
150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146
200 0.45 0.78767975 0.079977445 1.3172822 3.0463605
250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758
300 0.45 0.76847924 0.069944127 1.2880484 3.7420091
350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161
400 0.45 0.69469019 0.094115526 1.2384307 4.4786122
450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436
500 0.45 0.64066675 0.080351857 1.1706436 4.7965076
550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662
600 0.45 0.58371075 0.088545932 1.1218817 5.0963739
650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897
700 0.45 0.5394553 0.10365542 1.0927357 5.3370157
750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553
800 0.45 0.51563293 0.1030928 1.0683507 5.5156219
850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809
900 0.45 0.4758065 0.098479812 1.0239113 5.6783722
950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261
1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623
Loop time of 0.0372003 on 4 procs for 1000 steps with 1200 atoms
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.0389124 on 4 procs for 1000 steps with 1200 atoms
Performance: 11612799.682 tau/day, 26881.481 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 11101855.138 tau/day, 25698.739 timesteps/s
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.016521 | 0.017472 | 0.018793 | 0.6 | 46.97
Bond | 0.00099087 | 0.0011039 | 0.0012043 | 0.2 | 2.97
Neigh | 0.004885 | 0.0049515 | 0.0050163 | 0.1 | 13.31
Comm | 0.0060358 | 0.007614 | 0.0085688 | 1.1 | 20.47
Output | 0.00021625 | 0.00048053 | 0.0012674 | 0.0 | 1.29
Modify | 0.0035112 | 0.0037069 | 0.0038922 | 0.2 | 9.96
Other | | 0.001872 | | | 5.03
Pair | 0.016776 | 0.017405 | 0.018435 | 0.5 | 44.73
Bond | 0.0010033 | 0.0011995 | 0.0015519 | 0.6 | 3.08
Neigh | 0.0044944 | 0.0045093 | 0.0045218 | 0.0 | 11.59
Comm | 0.0080328 | 0.0093863 | 0.010242 | 0.9 | 24.12
Output | 0.00021577 | 0.00027579 | 0.00045323 | 0.0 | 0.71
Modify | 0.0034575 | 0.0036355 | 0.0040002 | 0.4 | 9.34
Other | | 0.002501 | | | 6.43
Nlocal: 300 ave 305 max 295 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 105.5 ave 109 max 102 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 797.75 ave 810 max 792 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 100.25 ave 108 max 93 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 784 ave 815 max 739 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 3191
Ave neighs/atom = 2.65917
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 99
Neighbor list builds = 92
Dangerous builds = 0
unfix 3
@ -150,16 +153,16 @@ thermo 1000
reset_timestep 0
group solvent molecule 0
0 atoms in group solvent
750 atoms in group solvent
group solute subtract all solvent
1200 atoms in group solute
450 atoms in group solute
unfix 1
unfix 2
unfix 4
fix 1 solvent nve
fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0
fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211
151 rigid bodies with 1200 atoms
150 rigid bodies with 450 atoms
fix 4 all enforce2d
run 20000
Neighbor list info ...
@ -174,113 +177,114 @@ Neighbor list info ...
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.251 | 5.251 Mbytes
Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.282 | 5.374 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657
1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121
2000 0.40805491 -1.7592744 0.094144249 -1.5884498 3.794136
3000 0.43543405 -1.770484 0.094144249 -1.5945145 2.0801519
4000 0.43643917 -1.7753492 0.094144249 -1.5991908 5.3403198
5000 0.45205579 -1.7629096 0.094144249 -1.5838165 1.9144765
6000 0.44220306 -1.7576322 0.094144249 -1.5803906 3.6971068
7000 0.4462785 -1.7647165 0.094144249 -1.586709 14.683449
8000 0.50268339 -1.7617766 0.094144249 -1.5731698 0.60117188
9000 0.4185915 -1.7725393 0.094144249 -1.5997347 1.5667222
10000 0.41970397 -1.7644115 0.094144249 -1.5913979 3.8986052
11000 0.51816323 -1.766257 0.094144249 -1.5747412 7.1402513
12000 0.42512195 -1.7744735 0.094144249 -1.6004418 1.4082461
13000 0.47476574 -1.7409224 0.094144249 -1.5575618 2.340655
14000 0.42835873 -1.7615597 0.094144249 -1.5869197 2.3617147
15000 0.44020572 -1.7540214 0.094144249 -1.5771552 6.6780537
16000 0.40238891 -1.795345 0.094144249 -1.6255852 3.9488478
17000 0.45191638 -1.7874875 0.094144249 -1.6084206 -4.6290962
18000 0.49064485 -1.7647644 0.094144249 -1.5784198 1.7453052
19000 0.46160705 -1.7769365 0.094144249 -1.5960486 -1.1662864
20000 0.47959574 -1.7800673 0.094144249 -1.595799 -0.98697816
Loop time of 1.7116 on 4 procs for 20000 steps with 1200 atoms
0 0.44603578 -1.7056163 0.08808163 -1.2555023 3.4039736
1000 0.46008163 -1.9040835 0.08808163 -1.4425689 0.93225869
2000 0.44943348 -1.9355135 0.08808163 -1.4826417 3.8399671
3000 0.4448437 -1.9480307 0.08808163 -1.4988842 2.5506553
4000 0.46013872 -1.9783821 0.08808163 -1.5168212 -1.8963215
5000 0.45520233 -1.9659462 0.08808163 -1.5083921 1.9238897
6000 0.44942049 -1.9663403 0.08808163 -1.513479 3.0633512
7000 0.45975758 -1.988462 0.08808163 -1.5272105 4.8267309
8000 0.45125238 -1.9913522 0.08808163 -1.5370041 -4.6644852
9000 0.45863606 -1.9792375 0.08808163 -1.5188962 4.3655071
10000 0.46264541 -1.9864611 0.08808163 -1.5228656 2.2176464
11000 0.45048361 -1.9907235 0.08808163 -1.5369994 -0.055360699
12000 0.44536719 -2.012875 0.08808163 -1.5633037 -0.2583823
13000 0.44212663 -2.0060111 0.08808163 -1.55907 3.3616171
14000 0.44984353 -2.0335408 0.08808163 -1.5803361 -0.21585645
15000 0.44896672 -2.0385265 0.08808163 -1.5860335 -4.6186206
16000 0.46694997 -2.032795 0.08808163 -1.5657056 0.53443281
17000 0.43208201 -2.0272255 0.08808163 -1.5884373 -6.5239975
18000 0.43281873 -2.0331268 0.08808163 -1.5937406 -0.048319943
19000 0.44704527 -2.0286742 0.08808163 -1.5777408 1.6356417
20000 0.44279735 -2.0443561 0.08808163 -1.5968706 -3.8337952
Loop time of 1.71924 on 4 procs for 20000 steps with 1200 atoms
Performance: 5047917.690 tau/day, 11684.995 timesteps/s
97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 5025468.853 tau/day, 11633.030 timesteps/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37681 | 0.38516 | 0.39458 | 1.0 | 22.50
Bond | 0.020415 | 0.021627 | 0.022797 | 0.7 | 1.26
Neigh | 0.10577 | 0.10609 | 0.10629 | 0.1 | 6.20
Comm | 0.13426 | 0.14677 | 0.15824 | 2.6 | 8.58
Output | 0.0002625 | 0.00055283 | 0.0014203 | 0.0 | 0.03
Modify | 0.98032 | 0.99445 | 1.0072 | 1.0 | 58.10
Other | | 0.05693 | | | 3.33
Pair | 0.39864 | 0.40873 | 0.42192 | 1.6 | 23.77
Bond | 0.02118 | 0.021816 | 0.022785 | 0.4 | 1.27
Neigh | 0.13931 | 0.14031 | 0.14117 | 0.2 | 8.16
Comm | 0.13974 | 0.15328 | 0.16884 | 3.3 | 8.92
Output | 0.00026131 | 0.00044435 | 0.00099206 | 0.0 | 0.03
Modify | 0.93275 | 0.94138 | 0.95072 | 0.7 | 54.76
Other | | 0.05327 | | | 3.10
Nlocal: 300 ave 303 max 297 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 218.25 ave 220 max 216 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 2200 ave 2256 max 2100 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nlocal: 300 ave 303 max 298 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 218.5 ave 226 max 215 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Neighs: 2258.75 ave 2283 max 2216 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 8800
Ave neighs/atom = 7.33333
Total # of neighbors = 9035
Ave neighs/atom = 7.52917
Ave special neighs/atom = 0.5
Neighbor list builds = 1151
Neighbor list builds = 1580
Dangerous builds = 0
unfix 5
unfix 4
fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211
151 rigid bodies with 1200 atoms
25.2208 = max distance from body owner to body atom
create bodies CPU = 5.43594e-05 secs
150 rigid bodies with 450 atoms
0.916597 = max distance from body owner to body atom
fix 4 all enforce2d
run 20000
Per MPI rank memory allocation (min/avg/max) = 8.565 | 8.566 | 8.567 Mbytes
Per MPI rank memory allocation (min/avg/max) = 8.568 | 8.6 | 8.691 Mbytes
Step Temp E_pair E_mol TotEng Press
20000 0.47959574 -1.7800673 0.094144249 -1.595799 2.1834568
21000 0.45192649 -1.7677564 0.094144249 -1.5886876 5.0300353
22000 0.48175977 -1.7671661 0.094144249 -1.5824911 2.3411062
23000 0.46753063 -1.7602689 0.094144249 -1.5782678 5.8757813
24000 0.45718166 -1.7635844 0.094144249 -1.5835281 -1.1327974
25000 0.45674572 -1.7712591 0.094144249 -1.5912847 -6.0018365
26000 0.44622761 -1.7601243 0.094144249 -1.5821264 5.1254356
27000 0.41586479 -1.7807035 0.094144249 -1.6084114 -5.3810671
28000 0.41308577 -1.7679534 0.094144249 -1.5961835 0.71052669
29000 0.43702439 -1.7690454 0.094144249 -1.592777 1.9213508
30000 0.43066072 -1.7724511 0.094144249 -1.5973785 2.4355851
31000 0.48969168 -1.7625278 0.094144249 -1.5763624 5.7700505
32000 0.39884729 -1.7714506 0.094144249 -1.6023563 11.053577
33000 0.4347186 -1.7737143 0.094144249 -1.5978792 -2.6480619
34000 0.44709286 -1.7661896 0.094144249 -1.5880292 6.5468593
35000 0.45546222 -1.7718546 0.094144249 -1.5921214 0.52103696
36000 0.48138774 -1.770575 0.094144249 -1.58597 1.1512536
37000 0.42613993 -1.7639698 0.094144249 -1.5897468 1.9532262
38000 0.45269407 -1.7624131 0.094144249 -1.5832001 4.9018622
39000 0.47640838 -1.7756583 0.094144249 -1.591989 0.3741248
40000 0.50397124 -1.7866289 0.094144249 -1.59778 1.704803
Loop time of 1.21517 on 4 procs for 20000 steps with 1200 atoms
20000 0.44279735 -2.0443561 0.08808163 -1.5968706 -1.033643
21000 0.4529129 -2.049461 0.08808163 -1.5937651 0.93160285
22000 0.45039188 -2.0530092 0.08808163 -1.5993595 -0.10608965
23000 0.45261583 -2.0336042 0.08808163 -1.5781494 -2.5769871
24000 0.4608331 -2.0404645 0.08808163 -1.57834 3.1931675
25000 0.43479001 -2.0617104 0.08808163 -1.6207242 2.8190122
26000 0.47009651 -2.0754873 0.08808163 -1.605844 -0.9158501
27000 0.45002704 -2.0782104 0.08808163 -1.6248568 0.98629661
28000 0.45126136 -2.0592619 0.08808163 -1.6049065 0.03305448
29000 0.44355328 -2.0572858 0.08808163 -1.6091868 -6.0797989
30000 0.45053899 -2.0530953 0.08808163 -1.5993261 0.38382951
31000 0.46931923 -2.0718827 0.08808163 -1.6028703 2.2346891
32000 0.45348857 -2.0744024 0.08808163 -1.6182393 4.5028966
33000 0.44767742 -2.0597127 0.08808163 -1.6082662 -2.8021641
34000 0.45287544 -2.0857303 0.08808163 -1.6300648 -5.384091
35000 0.44743898 -2.0927246 0.08808163 -1.6414717 1.4800508
36000 0.45627028 -2.0720546 0.08808163 -1.6136336 -2.9961696
37000 0.4641334 -2.0701098 0.08808163 -1.6053065 8.4186854
38000 0.45922901 -2.0962331 0.08808163 -1.6354106 0.38361763
39000 0.4692834 -2.0573815 0.08808163 -1.5883982 -2.2177345
40000 0.46206931 -2.057851 0.08808163 -1.5947231 -1.0405727
Loop time of 1.25476 on 4 procs for 20000 steps with 1200 atoms
Performance: 7110090.321 tau/day, 16458.542 timesteps/s
Performance: 6885775.862 tau/day, 15939.296 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.38099 | 0.38923 | 0.40336 | 1.4 | 32.03
Bond | 0.020087 | 0.021536 | 0.022812 | 0.7 | 1.77
Neigh | 0.10813 | 0.10901 | 0.10931 | 0.2 | 8.97
Comm | 0.12643 | 0.14414 | 0.15438 | 3.0 | 11.86
Output | 0.00025606 | 0.00054097 | 0.0013928 | 0.0 | 0.04
Modify | 0.50525 | 0.50958 | 0.52151 | 1.0 | 41.93
Other | | 0.04114 | | | 3.39
Pair | 0.40627 | 0.43037 | 0.45515 | 2.6 | 34.30
Bond | 0.020504 | 0.021573 | 0.022739 | 0.5 | 1.72
Neigh | 0.14337 | 0.14438 | 0.1453 | 0.2 | 11.51
Comm | 0.13776 | 0.16647 | 0.19351 | 5.0 | 13.27
Output | 0.00025082 | 0.00052994 | 0.0013635 | 0.0 | 0.04
Modify | 0.45467 | 0.45822 | 0.46259 | 0.5 | 36.52
Other | | 0.03321 | | | 2.65
Nlocal: 300 ave 303 max 296 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 216 ave 221 max 212 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 2205 ave 2277 max 2105 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nlocal: 300 ave 304 max 293 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 215.25 ave 217 max 213 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 2340 ave 2378 max 2290 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 8820
Ave neighs/atom = 7.35
Total # of neighbors = 9360
Ave neighs/atom = 7.8
Ave special neighs/atom = 0.5
Neighbor list builds = 1150
Neighbor list builds = 1579
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:03

233
examples/micelle/log.28Feb2019.micelle.g++.1
View File

@ -1,5 +1,5 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation
@ -13,7 +13,7 @@ atom_style bond
# Soft potential push-off
read_data data.micelle
orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1)
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
1 by 1 by 1 MPI processor grid
reading atoms ...
1200 atoms
@ -25,9 +25,12 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000394821 secs
read_data CPU = 0.00212336 secs
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 0.00018549 secs
pair_style soft 1.12246
pair_coeff * * 0.0 1.12246
@ -60,54 +63,54 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40179153 0.017198847 0.86861538 0.75625658
50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879
100 0.45 0.73189198 0.056737309 1.2382543 2.321972
150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146
200 0.45 0.78767975 0.079977445 1.3172822 3.0463605
250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758
300 0.45 0.76847924 0.069944127 1.2880484 3.7420091
350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161
400 0.45 0.69469019 0.094115526 1.2384307 4.4786122
450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436
500 0.45 0.64066675 0.080351857 1.1706436 4.7965076
550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662
600 0.45 0.58371075 0.088545932 1.1218817 5.0963739
650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897
700 0.45 0.5394553 0.10365542 1.0927357 5.3370157
750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553
800 0.45 0.51563293 0.1030928 1.0683507 5.5156219
850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809
900 0.45 0.4758065 0.098479812 1.0239113 5.6783722
950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261
1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623
Loop time of 0.10837 on 1 procs for 1000 steps with 1200 atoms
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.113919 on 1 procs for 1000 steps with 1200 atoms
Performance: 3986358.208 tau/day, 9227.681 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 3792167.464 tau/day, 8778.165 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 | 0.071949 | 0.071949 | 0.071949 | 0.0 | 66.39
Bond | 0.0039806 | 0.0039806 | 0.0039806 | 0.0 | 3.67
Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 16.03
Comm | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 1.77
Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.15
Modify | 0.010607 | 0.010607 | 0.010607 | 0.0 | 9.79
Other | | 0.002382 | | | 2.20
Pair | 0.076825 | 0.076825 | 0.076825 | 0.0 | 67.44
Bond | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 3.67
Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 14.98
Comm | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 1.67
Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.15
Modify | 0.011218 | 0.011218 | 0.011218 | 0.0 | 9.85
Other | | 0.002551 | | | 2.24
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 206 ave 206 max 206 min
Nghost: 195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3191 ave 3191 max 3191 min
Neighs: 3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3191
Ave neighs/atom = 2.65917
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 99
Neighbor list builds = 92
Dangerous builds = 0
unfix 3
@ -164,93 +167,93 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113
1000 0.45 -1.9656133 0.065736052 -1.4502522 1.8870315
2000 0.45917162 -1.9677772 0.06512989 -1.4438584 1.6197525
3000 0.45029543 -1.9993287 0.060436068 -1.4889724 1.6749521
4000 0.44658614 -2.0150793 0.070735372 -1.49813 1.4982834
5000 0.45 -2.0317981 0.06873808 -1.513435 1.375846
6000 0.46323984 -2.0135007 0.067698691 -1.4829482 1.3342928
7000 0.46154055 -2.0268144 0.064313941 -1.5013445 1.2936811
8000 0.45911863 -2.032873 0.058832094 -1.5153049 1.1717652
9000 0.46126695 -2.0435575 0.060645049 -1.5220299 1.1810833
10000 0.44212317 -2.0552317 0.066386857 -1.5470901 1.1217265
11000 0.46455191 -2.0852383 0.064035544 -1.557038 1.0722284
12000 0.45647983 -2.0711846 0.058592351 -1.5564929 1.1487056
13000 0.44296686 -2.0532457 0.059554979 -1.551093 1.1665292
14000 0.44154216 -2.045874 0.059814984 -1.5448848 1.1231544
15000 0.43921469 -2.0642415 0.057245543 -1.5681472 1.1342333
16000 0.44278133 -2.0696899 0.053114875 -1.5741627 1.0881442
17000 0.45 -2.0847259 0.060756733 -1.5743441 0.94801701
18000 0.45115973 -2.0899292 0.061273297 -1.5778721 0.86251832
19000 0.45210059 -2.0822877 0.061618471 -1.5689454 0.80428644
20000 0.44516679 -2.0789966 0.060221274 -1.5739795 0.98113308
21000 0.44850103 -2.0920747 0.060514536 -1.5834329 0.92324
22000 0.44679652 -2.0669569 0.067895097 -1.5526376 1.106608
23000 0.45651863 -2.0904722 0.06387795 -1.5704561 0.850672
24000 0.4584402 -2.0845866 0.062994228 -1.5635342 0.78607061
25000 0.45668297 -2.0867185 0.057694285 -1.5727218 0.85872516
26000 0.45509931 -2.0887933 0.057944017 -1.5761293 0.97591479
27000 0.44666043 -2.1050106 0.056793397 -1.601929 0.86053641
28000 0.44305811 -2.0986076 0.06061175 -1.595307 0.8337899
29000 0.43309506 -2.0797769 0.057836836 -1.5892059 0.781554
30000 0.45295672 -2.1062574 0.059985016 -1.5936931 0.82009912
31000 0.44732019 -2.097185 0.050654563 -1.599583 0.85301217
32000 0.44266582 -2.0953191 0.054789729 -1.5982324 0.71512496
33000 0.4453828 -2.0994714 0.060417004 -1.5940427 0.72747171
34000 0.46294819 -2.1152896 0.057702794 -1.5950244 0.76689535
35000 0.45151588 -2.1057688 0.067282487 -1.5873467 0.58239461
36000 0.43762794 -2.110522 0.064864579 -1.6083942 0.67640246
37000 0.45 -2.1238558 0.055080557 -1.6191502 0.66264135
38000 0.45242633 -2.090514 0.052892245 -1.5855725 0.82462117
39000 0.46220707 -2.1171223 0.066563814 -1.5887366 0.61579423
40000 0.46129497 -2.1127774 0.052158545 -1.5997083 0.7450628
41000 0.44910025 -2.1105051 0.055407892 -1.6063712 0.63060789
42000 0.43949477 -2.1111359 0.053274048 -1.6187333 0.7589387
43000 0.44780419 -2.1131157 0.064089346 -1.6015953 0.66207693
44000 0.45601736 -2.103811 0.05661822 -1.5915554 0.82031717
45000 0.4444893 -2.1288758 0.064280408 -1.6204765 0.63115787
46000 0.4412452 -2.126527 0.069196255 -1.6164532 0.5245319
47000 0.46558295 -2.1302034 0.061017021 -1.6039914 0.47795265
48000 0.4447318 -2.10327 0.051780625 -1.6071281 0.56768661
49000 0.45152907 -2.1159427 0.052803985 -1.6119859 0.79924946
50000 0.43009519 -2.1080874 0.067204222 -1.6111465 0.85332392
51000 0.46317379 -2.1123268 0.058408991 -1.59113 0.72230777
52000 0.45417978 -2.1200771 0.065575223 -1.6007006 0.7742118
53000 0.43662759 -2.0916043 0.061621629 -1.593719 0.80656554
54000 0.44985568 -2.1167148 0.063414372 -1.6038197 0.63989449
55000 0.44499083 -2.1104573 0.056857917 -1.6089794 0.73153307
56000 0.44760788 -2.1162558 0.061556514 -1.6074644 0.62340704
57000 0.43753788 -2.1127115 0.05633761 -1.6192006 0.7012971
58000 0.46476788 -2.121983 0.057525001 -1.6000774 0.64993478
59000 0.45 -2.1329625 0.069789212 -1.6135483 0.63819024
60000 0.44526017 -2.1213789 0.071976974 -1.6045128 0.71055045
Loop time of 7.83001 on 1 procs for 60000 steps with 1200 atoms
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727644 0.05860769 -1.4645317 1.9982326
2000 0.46143408 -1.9889684 0.058103225 -1.4698156 1.7806269
3000 0.44459291 -1.9997961 0.068724164 -1.4868496 1.4369618
4000 0.46939549 -2.0330437 0.073499424 -1.4905399 1.3780016
5000 0.44411088 -2.0339936 0.05862049 -1.5316323 1.2544164
6000 0.44034597 -2.0265475 0.066481992 -1.5200864 1.2362891
7000 0.45097378 -2.0331083 0.058467565 -1.5240428 1.2762333
8000 0.45797632 -2.0330255 0.060048036 -1.5153828 1.3862396
9000 0.45297811 -2.0383417 0.067056519 -1.5186845 1.2762554
10000 0.45 -2.0628269 0.065650067 -1.5475518 1.0566213
11000 0.44466757 -2.0593977 0.06190999 -1.5531907 1.1452469
12000 0.46743534 -2.0684295 0.061056278 -1.5403274 1.0824225
13000 0.45601091 -2.0689708 0.054868536 -1.5584713 0.96703283
14000 0.44111882 -2.0553174 0.058249816 -1.5563164 1.0986427
15000 0.43894405 -2.0866829 0.064117804 -1.5839869 0.90031836
16000 0.43856814 -2.0879319 0.056024166 -1.593705 0.96387323
17000 0.45977841 -2.103188 0.058097306 -1.5856955 0.83352919
18000 0.43423341 -2.0813151 0.066623991 -1.5808196 0.98157638
19000 0.44245939 -2.0851261 0.057637655 -1.5853978 0.84228341
20000 0.43144678 -2.0895403 0.06536727 -1.5930858 0.88177768
21000 0.45014968 -2.106686 0.059137572 -1.5977739 0.89408935
22000 0.4575126 -2.1024115 0.063013023 -1.5822672 0.84886734
23000 0.45 -2.10897 0.06724784 -1.5920971 0.66205013
24000 0.43055602 -2.0894725 0.061566464 -1.5977089 0.81764789
25000 0.4366384 -2.0926743 0.059609321 -1.5967905 0.85549875
26000 0.4521714 -2.0963996 0.062031863 -1.5825731 0.80137118
27000 0.45734834 -2.1060987 0.061712636 -1.5874188 0.82899415
28000 0.44803467 -2.0859226 0.061871856 -1.5763894 0.97007526
29000 0.45 -2.1106243 0.063825481 -1.5971738 0.63798376
30000 0.44932806 -2.1006036 0.053053934 -1.598596 0.63907113
31000 0.44713779 -2.1096164 0.066470416 -1.5963808 0.66832708
32000 0.4373357 -2.0941237 0.058871613 -1.5982808 0.78176106
33000 0.44030485 -2.105644 0.058804306 -1.6069017 0.66286458
34000 0.43781175 -2.1233209 0.064611206 -1.6212628 0.56342584
35000 0.45670132 -2.1059408 0.053049584 -1.5965705 0.73992396
36000 0.45555427 -2.1149877 0.057627709 -1.6021854 0.85854939
37000 0.44134236 -2.1106202 0.064444306 -1.6052013 0.74674603
38000 0.44812623 -2.1003681 0.057266258 -1.5953491 0.78239359
39000 0.44167062 -2.11141 0.055354 -1.6147534 0.7066385
40000 0.46103176 -2.1166687 0.062155412 -1.5938657 0.73620955
41000 0.44537102 -2.0993898 0.05631213 -1.5980778 0.87348756
42000 0.44752506 -2.1115212 0.057506521 -1.6068625 0.72999561
43000 0.4483886 -2.1184719 0.066943915 -1.6035131 0.78112063
44000 0.45944897 -2.0916657 0.055242781 -1.5773568 0.98660473
45000 0.46238513 -2.1163075 0.0530031 -1.6013046 0.74416054
46000 0.45979064 -2.1165545 0.060657581 -1.5964895 0.63516974
47000 0.45936546 -2.1140678 0.049931919 -1.6051532 0.76425182
48000 0.45424613 -2.1122681 0.061885599 -1.5965149 0.71981142
49000 0.44449524 -2.1147361 0.06626748 -1.6043438 0.78720467
50000 0.4641185 -2.1114668 0.055104874 -1.5926302 0.70195865
51000 0.44220655 -2.1075773 0.0589109 -1.6068283 0.73806859
52000 0.43097906 -2.1189493 0.061502241 -1.6268271 0.69622593
53000 0.45 -2.137688 0.053631829 -1.6344311 0.48269158
54000 0.43777118 -2.1089246 0.047098534 -1.6244197 0.70423814
55000 0.46061985 -2.1129502 0.062520353 -1.5901938 0.72492307
56000 0.4524841 -2.1195648 0.06580089 -1.6016569 0.52709892
57000 0.44914574 -2.1041993 0.061040876 -1.594387 0.7979988
58000 0.46446286 -2.1181238 0.055741995 -1.598306 0.51009146
59000 0.4632674 -2.1169321 0.050672678 -1.6033781 0.83110911
60000 0.46340478 -2.122846 0.058485209 -1.6013422 0.69966471
Loop time of 8.01683 on 1 procs for 60000 steps with 1200 atoms
Performance: 3310339.921 tau/day, 7662.824 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 3233199.903 tau/day, 7484.259 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 | 5.2292 | 5.2292 | 5.2292 | 0.0 | 66.78
Bond | 0.23627 | 0.23627 | 0.23627 | 0.0 | 3.02
Neigh | 1.5068 | 1.5068 | 1.5068 | 0.0 | 19.24
Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 1.84
Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01
Modify | 0.56151 | 0.56151 | 0.56151 | 0.0 | 7.17
Other | | 0.1516 | | | 1.94
Pair | 5.4027 | 5.4027 | 5.4027 | 0.0 | 67.39
Bond | 0.23585 | 0.23585 | 0.23585 | 0.0 | 2.94
Neigh | 1.5188 | 1.5188 | 1.5188 | 0.0 | 18.95
Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.80
Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01
Modify | 0.56352 | 0.56352 | 0.56352 | 0.0 | 7.03
Other | | 0.1508 | | | 1.88
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 374 ave 374 max 374 min
Nghost: 395 ave 395 max 395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9604 ave 9604 max 9604 min
Neighs: 9652 ave 9652 max 9652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9604
Ave neighs/atom = 8.00333
Total # of neighbors = 9652
Ave neighs/atom = 8.04333
Ave special neighs/atom = 0.5
Neighbor list builds = 4881
Neighbor list builds = 4886
Dangerous builds = 0
Total wall time: 0:00:07
Total wall time: 0:00:08

251
examples/micelle/log.28Feb2019.micelle.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation
@ -13,7 +13,7 @@ atom_style bond
# Soft potential push-off
read_data data.micelle
orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1)
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
2 by 2 by 1 MPI processor grid
reading atoms ...
1200 atoms
@ -25,9 +25,12 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000130415 secs
read_data CPU = 0.00132132 secs
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 4.76837e-05 secs
pair_style soft 1.12246
pair_coeff * * 0.0 1.12246
@ -58,56 +61,56 @@ Neighbor list info ...
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40179153 0.017198847 0.86861538 0.75625658
50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879
100 0.45 0.73189198 0.056737309 1.2382543 2.321972
150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146
200 0.45 0.78767975 0.079977445 1.3172822 3.0463605
250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758
300 0.45 0.76847924 0.069944127 1.2880484 3.7420091
350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161
400 0.45 0.69469019 0.094115526 1.2384307 4.4786122
450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436
500 0.45 0.64066675 0.080351857 1.1706436 4.7965076
550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662
600 0.45 0.58371075 0.088545932 1.1218817 5.0963739
650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897
700 0.45 0.5394553 0.10365542 1.0927357 5.3370157
750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553
800 0.45 0.51563293 0.1030928 1.0683507 5.5156219
850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809
900 0.45 0.4758065 0.098479812 1.0239113 5.6783722
950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261
1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623
Loop time of 0.038061 on 4 procs for 1000 steps with 1200 atoms
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.0377742 on 4 procs for 1000 steps with 1200 atoms
Performance: 11350211.981 tau/day, 26273.639 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 11436375.633 tau/day, 26473.092 timesteps/s
96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.016952 | 0.017563 | 0.018236 | 0.3 | 46.14
Bond | 0.00098968 | 0.0010636 | 0.0011351 | 0.2 | 2.79
Neigh | 0.0048919 | 0.0049396 | 0.0049865 | 0.1 | 12.98
Comm | 0.0075874 | 0.0083745 | 0.0094497 | 0.7 | 22.00
Output | 0.00021791 | 0.00024784 | 0.00033474 | 0.0 | 0.65
Modify | 0.0035474 | 0.0036926 | 0.0038188 | 0.2 | 9.70
Other | | 0.00218 | | | 5.73
Pair | 0.016871 | 0.017299 | 0.018185 | 0.4 | 45.80
Bond | 0.0010128 | 0.0010633 | 0.001116 | 0.1 | 2.81
Neigh | 0.004832 | 0.0048565 | 0.0048807 | 0.0 | 12.86
Comm | 0.0066509 | 0.0077528 | 0.0084352 | 0.8 | 20.52
Output | 0.00022054 | 0.00028259 | 0.00046587 | 0.0 | 0.75
Modify | 0.0035386 | 0.0036086 | 0.0036943 | 0.1 | 9.55
Other | | 0.002912 | | | 7.71
Nlocal: 300 ave 305 max 295 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 105.5 ave 109 max 102 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 797.75 ave 810 max 792 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 100.25 ave 108 max 93 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 784 ave 815 max 739 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 3191
Ave neighs/atom = 2.65917
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 99
Neighbor list builds = 92
Dangerous builds = 0
unfix 3
@ -162,95 +165,95 @@ Neighbor list info ...
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.001 | 4.001 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.032 | 4.124 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113
1000 0.45 -1.9656272 0.065737702 -1.4502645 1.8869504
2000 0.45643021 -1.9804979 0.06069692 -1.4637511 1.7840488
3000 0.45 -2.0069774 0.063273903 -1.4940785 1.5344808
4000 0.46877185 -2.0118089 0.063511162 -1.4799165 1.5112039
5000 0.45037477 -2.0202928 0.064675812 -1.5056176 1.5614253
6000 0.46516417 -2.041891 0.0633751 -1.5137393 1.302917
7000 0.43402321 -2.0309525 0.080389027 -1.5169019 1.2526669
8000 0.44698877 -2.0438825 0.056384491 -1.5408818 1.2320847
9000 0.46716896 -2.0490995 0.055185945 -1.5271339 1.1323067
10000 0.45585592 -2.0534599 0.059172717 -1.5388112 1.2103699
11000 0.44678446 -2.0702287 0.064814108 -1.5590025 0.93753889
12000 0.46238947 -2.0533635 0.061899722 -1.5294596 1.039375
13000 0.44497125 -2.0582622 0.055753243 -1.5579085 1.105247
14000 0.46197842 -2.0700459 0.061177996 -1.5472745 1.0365751
15000 0.45391975 -2.0698433 0.071128012 -1.5451738 0.94060338
16000 0.44617128 -2.0921643 0.064669811 -1.5816951 0.96199988
17000 0.45205591 -2.0892946 0.073532323 -1.5640831 0.72042835
18000 0.44742647 -2.0667234 0.066469731 -1.5532 1.0881956
19000 0.45154441 -2.0603669 0.0589846 -1.5502142 1.1682254
20000 0.44930673 -2.0699762 0.060197 -1.5608469 0.93709988
21000 0.44952144 -2.0787365 0.054909176 -1.5746805 0.91906714
22000 0.45094085 -2.1027668 0.05970659 -1.5924952 0.76875966
23000 0.45653288 -2.0752194 0.057879405 -1.5611875 0.90288603
24000 0.45659718 -2.1051589 0.061071012 -1.5878712 0.67941553
25000 0.44943892 -2.0785434 0.063137757 -1.5663412 0.91848225
26000 0.46662896 -2.0912992 0.060997699 -1.5640614 0.84321344
27000 0.45990587 -2.0872861 0.062249833 -1.5655136 0.7970408
28000 0.44904041 -2.0887241 0.067592763 -1.5724651 0.83063368
29000 0.44840621 -2.082931 0.063504343 -1.5713941 0.85259731
30000 0.45 -2.1005553 0.061020694 -1.5899096 0.85076517
31000 0.43293607 -2.0834216 0.062211326 -1.588635 0.87798767
32000 0.45 -2.1041864 0.056583773 -1.5979776 0.74721991
33000 0.45483731 -2.0843819 0.064702707 -1.5652209 0.72878185
34000 0.45 -2.0946388 0.056465271 -1.5885485 0.81958535
35000 0.45561477 -2.0962413 0.058642378 -1.5823639 0.86190757
36000 0.46372156 -2.0819766 0.061679429 -1.556962 0.92734228
37000 0.46602014 -2.0978422 0.05861007 -1.5736003 0.87514767
38000 0.45496066 -2.0993783 0.054914099 -1.5898827 0.7885952
39000 0.45215206 -2.0997742 0.061140603 -1.5868584 0.83434324
40000 0.43961538 -2.095479 0.061779306 -1.5944507 0.79151814
41000 0.45065436 -2.0992641 0.058334617 -1.5906507 0.84329542
42000 0.44063989 -2.0911919 0.058682846 -1.5922364 0.83653642
43000 0.45090762 -2.1109187 0.056792395 -1.6035945 0.66699616
44000 0.43620597 -2.1163977 0.068503171 -1.6120521 0.72985642
45000 0.4536995 -2.1169236 0.06222035 -1.6013818 0.6724514
46000 0.44961963 -2.0949168 0.056381135 -1.5892907 0.85934269
47000 0.45429621 -2.0982372 0.05977093 -1.5845486 0.78798948
48000 0.45889422 -2.1042317 0.062692038 -1.5830278 0.80652424
49000 0.44973607 -2.1107622 0.05251269 -1.6088882 0.80305097
50000 0.45422606 -2.1083846 0.05061301 -1.603924 0.81750837
51000 0.45545299 -2.1154627 0.053581638 -1.6068076 0.77970255
52000 0.46382715 -2.1001689 0.053408569 -1.5833197 0.77034515
53000 0.44707619 -2.1134818 0.055878089 -1.6109001 0.63749083
54000 0.45951971 -2.1155704 0.05958078 -1.5968529 0.81426779
55000 0.45588645 -2.1128869 0.060361673 -1.5970187 0.70242718
56000 0.44752186 -2.0917439 0.058352116 -1.5862429 0.89773952
57000 0.44921415 -2.115356 0.05318821 -1.613328 0.81456406
58000 0.44046295 -2.1119294 0.063384551 -1.6084489 0.59683679
59000 0.4349702 -2.0981796 0.059156694 -1.6044152 0.71438644
60000 0.4568814 -2.1060323 0.06038074 -1.5891509 0.70442841
Loop time of 2.49332 on 4 procs for 60000 steps with 1200 atoms
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727652 0.058608073 -1.4645321 1.9982444
2000 0.44428815 -1.9902282 0.064240544 -1.4820698 1.7051263
3000 0.46641766 -1.9856844 0.065017468 -1.4546379 1.6939772
4000 0.45734058 -2.0242583 0.070494626 -1.4968042 1.3474276
5000 0.44904747 -2.0086954 0.058801142 -1.501221 1.4632351
6000 0.44961405 -2.0334509 0.05721299 -1.5269985 1.3093586
7000 0.45474928 -2.0453645 0.064725006 -1.5262692 1.1581035
8000 0.44274767 -2.0375379 0.062216035 -1.5329431 1.312914
9000 0.46176571 -2.0473031 0.065581966 -1.5203402 1.2013868
10000 0.45046977 -2.0540466 0.065402724 -1.5385495 0.95819581
11000 0.45016671 -2.0610028 0.056993955 -1.5542172 1.0433435
12000 0.43823039 -2.073155 0.065171939 -1.5701178 1.1400059
13000 0.44482161 -2.0678338 0.063901045 -1.5594819 0.97993813
14000 0.45 -2.0892562 0.061753632 -1.5778776 0.89841778
15000 0.44328626 -2.0859346 0.059956258 -1.5830615 0.90664821
16000 0.45666508 -2.0859262 0.059582346 -1.5700593 0.9702235
17000 0.44832038 -2.0762124 0.059153394 -1.5691122 0.93020504
18000 0.4555831 -2.0844959 0.057986324 -1.5713062 0.87398232
19000 0.45257867 -2.0671736 0.062190389 -1.5527816 0.89208496
20000 0.44010419 -2.1020944 0.062053708 -1.6003033 0.84140973
21000 0.45239369 -2.0820308 0.060981799 -1.5690323 0.98502522
22000 0.44607468 -2.0820602 0.051731316 -1.5846259 0.86120529
23000 0.45088473 -2.0865286 0.05727778 -1.5787418 1.1479844
24000 0.45526919 -2.1086678 0.057378327 -1.5963997 0.86944138
25000 0.46536624 -2.1055425 0.05665328 -1.5839108 0.72895438
26000 0.46716668 -2.1035267 0.057498747 -1.5792505 0.85105386
27000 0.44374699 -2.0932213 0.060937242 -1.5889069 0.93200759
28000 0.45944001 -2.0968869 0.053052954 -1.5847768 0.78909249
29000 0.4543632 -2.10493 0.061511018 -1.5894345 0.85862527
30000 0.44987776 -2.0942536 0.062431086 -1.5823197 0.7349894
31000 0.43829016 -2.0951259 0.060245682 -1.5969553 0.86702973
32000 0.45416601 -2.0991679 0.055978905 -1.5894015 0.75777153
33000 0.4605079 -2.1118364 0.058205688 -1.5935066 0.86041104
34000 0.43638213 -2.0925345 0.067533519 -1.5889825 0.85100425
35000 0.46912252 -2.1082718 0.051646432 -1.5878938 0.73613751
36000 0.45 -2.0966442 0.052507159 -1.5945121 0.88722487
37000 0.44970507 -2.1029685 0.065454263 -1.588184 0.76033821
38000 0.44910233 -2.097751 0.05767009 -1.5913528 0.95830923
39000 0.4322161 -2.1060426 0.062453704 -1.611733 0.74681695
40000 0.46143858 -2.1328575 0.057333011 -1.6144704 0.58326322
41000 0.43180549 -2.1070656 0.064150563 -1.6114694 0.82842684
42000 0.46738909 -2.1067947 0.058017036 -1.5817781 0.73292362
43000 0.43699124 -2.1171964 0.062817262 -1.6177521 0.73354741
44000 0.45262916 -2.1281307 0.055228619 -1.6206502 0.64167946
45000 0.43905419 -2.088789 0.055597999 -1.5945027 0.8002542
46000 0.44485569 -2.1035061 0.067828181 -1.5911929 0.71861494
47000 0.44496824 -2.0968296 0.0632326 -1.5889996 0.75202899
48000 0.46567244 -2.1235948 0.061032118 -1.5972783 0.64094556
49000 0.43202506 -2.0986097 0.053464022 -1.6134806 0.83857984
50000 0.45454698 -2.1263344 0.058119708 -1.6140465 0.67030037
51000 0.43702766 -2.1292347 0.074047424 -1.6185238 0.52896462
52000 0.46367081 -2.1177288 0.06726625 -1.5871781 0.74343227
53000 0.45 -2.1341074 0.062769314 -1.6217131 0.51130365
54000 0.44862492 -2.1272108 0.057723381 -1.6212364 0.54735429
55000 0.44926027 -2.1350444 0.066186625 -1.6199719 0.66821299
56000 0.4544227 -2.1325537 0.065298628 -1.6132111 0.63597556
57000 0.45697003 -2.1323238 0.053312855 -1.6224218 0.55572633
58000 0.45698902 -2.1043208 0.055835989 -1.5918766 0.63502658
59000 0.4425306 -2.1120353 0.056617261 -1.6132563 0.65681272
60000 0.44319296 -2.1171981 0.058330294 -1.6160442 0.63602511
Loop time of 2.63918 on 4 procs for 60000 steps with 1200 atoms
Performance: 10395764.892 tau/day, 24064.271 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 9821248.084 tau/day, 22734.371 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1638 | 1.2432 | 1.3093 | 4.7 | 49.86
Bond | 0.055561 | 0.063918 | 0.072427 | 2.4 | 2.56
Neigh | 0.45107 | 0.45366 | 0.45616 | 0.3 | 18.20
Comm | 0.40982 | 0.48044 | 0.56933 | 8.4 | 19.27
Output | 0.00072122 | 0.0013784 | 0.0033441 | 3.1 | 0.06
Modify | 0.14899 | 0.15204 | 0.15837 | 1.0 | 6.10
Other | | 0.09871 | | | 3.96
Pair | 1.1742 | 1.278 | 1.3471 | 5.9 | 48.43
Bond | 0.046621 | 0.06565 | 0.081322 | 5.1 | 2.49
Neigh | 0.46642 | 0.46917 | 0.47105 | 0.3 | 17.78
Comm | 0.47295 | 0.55928 | 0.67758 | 10.5 | 21.19
Output | 0.00073624 | 0.00173 | 0.0047016 | 4.1 | 0.07
Modify | 0.14511 | 0.15226 | 0.15887 | 1.5 | 5.77
Other | | 0.1131 | | | 4.28
Nlocal: 300 ave 307 max 288 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 216 ave 222 max 212 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 2391.75 ave 2543 max 2194 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nlocal: 300 ave 309 max 281 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Nghost: 232.75 ave 234 max 231 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 2450.25 ave 2576 max 2179 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Total # of neighbors = 9567
Ave neighs/atom = 7.9725
Total # of neighbors = 9801
Ave neighs/atom = 8.1675
Ave special neighs/atom = 0.5
Neighbor list builds = 4889
Neighbor list builds = 4887
Dangerous builds = 0
Total wall time: 0:00:02