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update log files for min, msst, nb3b, nemd, and obstacle examples

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Axel Kohlmeyer
2018-11-29 14:13:11 -05:00
parent 074a9663cb
commit cef4164460
14 changed files with 698 additions and 600 deletions
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137
examples/nemd/log.27Nov18.nemd.g++.1 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000332355 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855
2000 0.99104643 0.37634349 0 1.3611959 7.8993387 189.52855
3000 1.0749743 0.21908728 0 1.2873429 6.2659517 189.52855
4000 1.0986742 0.27147022 0 1.3632777 5.8778262 189.52855
5000 1.071838 0.23413372 0 1.2992728 5.9120887 189.52855
6000 1.0013194 0.26923671 0 1.2642979 6.2802759 189.52855
7000 0.94110685 0.3224557 0 1.2576806 6.1864166 189.52855
8000 0.97391513 0.28793383 0 1.255762 6.5071893 189.52855
9000 0.95346063 0.31050593 0 1.2580074 6.3321512 189.52855
10000 0.96236447 0.26298203 0 1.2193317 6.4083918 189.52855
11000 0.9511149 0.27571527 0 1.2208857 6.0949768 189.52855
12000 1.0186935 0.18134918 0 1.1936758 5.1269128 189.52855
13000 0.96350682 0.23171507 0 1.1892 5.7367267 189.52855
14000 0.94740402 0.27357945 0 1.2150622 6.0156532 189.52855
15000 0.87951545 0.27745111 0 1.1514696 6.297405 189.52855
16000 0.93216196 0.27020559 0 1.1965415 6.6188833 189.52855
17000 0.94109936 0.24756193 0 1.1827794 5.8993088 189.52855
18000 0.97325239 0.27996398 0 1.2471335 6.1486561 189.52855
19000 1.0494686 0.27132686 0 1.3142363 6.6757065 189.52855
20000 1.0391862 0.25195457 0 1.2846459 6.143235 189.52855
21000 0.96407137 0.27359166 0 1.2316376 5.9577116 189.52855
22000 0.97954534 0.31920255 0 1.2926257 6.5320163 189.52855
23000 0.97585473 0.24154424 0 1.2112999 6.0839179 189.52855
24000 1.0522109 0.1646952 0 1.2103298 5.0388687 189.52855
25000 0.93707172 0.25655806 0 1.1877731 5.819887 189.52855
26000 0.89798775 0.26629627 0 1.1586716 6.0393558 189.52855
27000 0.93259926 0.24542428 0 1.1721948 5.3560986 189.52855
28000 0.8428223 0.20784302 0 1.0453977 4.956911 189.52855
29000 0.81653505 0.21924932 0 1.030681 5.271501 189.52855
30000 0.90157811 0.15070734 0 1.0466506 4.476142 189.52855
31000 0.86580039 0.21115151 0 1.0715407 5.0056915 189.52855
32000 0.89768096 0.28377249 0 1.1758429 5.8449711 189.52855
33000 1.0504011 0.29009694 0 1.333933 6.1319155 189.52855
34000 1.2009765 0.19137934 0 1.3848498 4.9643885 189.52855
35000 1.208705 0.27071222 0 1.4718628 6.2162389 189.52855
36000 1.2211309 0.28389521 0 1.497394 6.5090715 189.52855
37000 1.1384381 0.42795547 0 1.5592783 8.5129272 189.52855
38000 1.2198334 0.34335732 0 1.5555668 7.2940883 189.52855
39000 1.1562045 0.35783089 0 1.5068091 7.340999 189.52855
40000 1.2145924 0.28410558 0 1.4911068 6.234986 189.52855
41000 1.1240878 0.34663237 0 1.4636946 7.1720193 189.52855
42000 1.2491422 0.26815889 0 1.509494 6.1390803 189.52855
43000 1.1387564 0.33755832 0 1.4691975 7.0577597 189.52855
44000 1.0031598 0.4081807 0 1.4050708 8.2732113 189.52855
45000 1.0166213 0.29131017 0 1.3015776 6.1907807 189.52855
46000 0.96251302 0.31483519 0 1.2713325 6.6987235 189.52855
47000 0.89809294 0.30909884 0 1.2015787 6.3997583 189.52855
48000 0.86736217 0.31917648 0 1.1811176 7.1584774 189.52855
49000 0.91979053 0.21099403 0 1.1250359 5.4968259 189.52855
50000 0.87079959 0.24059333 0 1.1059504 5.6039305 189.52855
Loop time of 1.54353 on 1 procs for 50000 steps with 160 atoms
Performance: 13993916.675 tau/day, 32393.326 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.20172 | 0.20172 | 0.20172 | 0.0 | 13.07
Neigh | 0.16634 | 0.16634 | 0.16634 | 0.0 | 10.78
Comm | 0.068928 | 0.068928 | 0.068928 | 0.0 | 4.47
Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04
Modify | 1.0123 | 1.0123 | 1.0123 | 0.0 | 65.59
Other | | 0.09361 | | | 6.06
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 73 ave 73 max 73 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 353 ave 353 max 353 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 353
Ave neighs/atom = 2.20625
Neighbor list builds = 5273
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
Time spent = 0.000308275 secs
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 24 19 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/2d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1682693 0.24486562 0 1.4058332 5.8092954 189.52855
2000 1.0928734 0.27609364 0 1.3621366 6.2237017 189.52855
3000 1.09088 0.24816112 0 1.3322231 5.7001547 189.52855
4000 1.0110684 0.29868377 0 1.303433 7.3312319 189.52855
5000 0.91033678 0.28330698 0 1.1879542 6.1840352 189.52855
6000 0.93416074 0.22661127 0 1.1549335 5.3619735 189.52855
7000 0.93305734 0.19203739 0 1.1192631 5.2497547 189.52855
8000 0.88944438 0.19421381 0 1.0780992 4.9733446 189.52855
9000 0.86949257 0.21207681 0 1.0761351 5.4687076 189.52855
10000 0.80088203 0.24071142 0 1.0365879 5.334545 189.52855
11000 0.88899727 0.19972767 0 1.0831687 4.8832207 189.52855
12000 0.93045817 0.17883252 0 1.1034753 4.9081709 189.52855
13000 0.9724196 0.19089684 0 1.1572388 5.3460903 189.52855
14000 0.93902186 0.25513773 0 1.1882907 6.3338337 189.52855
15000 0.91879903 0.31605547 0 1.229112 6.2085671 189.52855
16000 0.9860058 0.26863362 0 1.2484769 6.514688 189.52855
17000 1.0354756 0.23445357 0 1.2634574 6.1519296 189.52855
18000 1.0244774 0.27511827 0 1.2931927 6.2230002 189.52855
19000 1.1581216 0.21558936 0 1.3664727 5.5458237 189.52855
20000 1.0552168 0.29344488 0 1.3420666 6.4880315 189.52855
21000 0.97925435 0.31583414 0 1.2889681 6.7584093 189.52855
22000 1.0112494 0.26246834 0 1.2673974 5.4112008 189.52855
23000 1.0463332 0.26049752 0 1.3002911 6.1359606 189.52855
24000 1.1130319 0.19848564 0 1.3045611 5.7088487 189.52855
25000 1.0355662 0.28048951 0 1.3095834 6.4596476 189.52855
26000 1.0823932 0.21784218 0 1.2934704 5.106334 189.52855
27000 0.99719525 0.32679678 0 1.3177596 6.7399277 189.52855
28000 1.0665868 0.25002709 0 1.3099477 6.2732557 189.52855
29000 1.0312798 0.30650087 0 1.3313351 7.0581024 189.52855
30000 1.0388277 0.29812912 0 1.3304641 6.2533028 189.52855
31000 1.0461658 0.21344416 0 1.2530714 5.3631154 189.52855
32000 1.0233681 0.27545017 0 1.2924222 5.9612896 189.52855
33000 1.1353086 0.20278244 0 1.3309953 5.7619128 189.52855
34000 1.0374791 0.29661216 0 1.327607 6.5124409 189.52855
35000 1.0752783 0.21684443 0 1.2854022 5.4759171 189.52855
36000 1.0383445 0.27068641 0 1.3025412 6.8367218 189.52855
37000 0.97341144 0.24034988 0 1.2076775 6.1335996 189.52855
38000 0.9285918 0.2737544 0 1.1965425 5.8750327 189.52855
39000 0.84869423 0.30079207 0 1.144182 6.8909326 189.52855
40000 0.88237131 0.26049171 0 1.1373482 6.3932981 189.52855
41000 0.90368591 0.21064132 0 1.1086792 5.5627232 189.52855
42000 0.93436749 0.20367569 0 1.1322034 5.1420052 189.52855
43000 0.91378588 0.26155533 0 1.16963 6.366756 189.52855
44000 0.91673608 0.25967314 0 1.1706796 6.0846334 189.52855
45000 1.0233334 0.25463562 0 1.2715732 6.0924255 189.52855
46000 0.96184729 0.35422095 0 1.3100567 7.0249175 189.52855
47000 1.134079 0.26196034 0 1.3889514 6.3476756 189.52855
48000 1.0552136 0.303812 0 1.3524305 6.6968927 189.52855
49000 1.1282184 0.2100955 0 1.3312626 5.8658659 189.52855
50000 1.0493816 0.31540438 0 1.3582274 6.6348173 189.52855
Loop time of 1.09903 on 4 procs for 50000 steps with 160 atoms
Performance: 19653623.953 tau/day, 45494.500 timesteps/s
94.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.057854 | 0.05974 | 0.062726 | 0.7 | 5.44
Neigh | 0.047791 | 0.049863 | 0.054819 | 1.3 | 4.54
Comm | 0.3581 | 0.38553 | 0.39784 | 2.6 | 35.08
Output | 0.001116 | 0.0014414 | 0.0023859 | 1.4 | 0.13
Modify | 0.41102 | 0.42642 | 0.4493 | 2.3 | 38.80
Other | | 0.176 | | | 16.02
Nlocal: 40 ave 42 max 39 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 36.5 ave 37 max 36 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 87.5 ave 94 max 81 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 350
Ave neighs/atom = 2.1875
Neighbor list builds = 5276
Dangerous builds = 0
Total wall time: 0:00:01

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examples/nemd/log.5Oct16.nemd.g++.1
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LAMMPS (5 Oct 2016)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 24 19 3
Memory usage per processor = 2.49357 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855
2000 1.0158438 0.33502643 0 1.3445212 7.2638652 189.52855
3000 1.0968167 0.3149227 0 1.4048843 7.0653223 189.52855
4000 1.0070993 0.40611915 0 1.4069241 7.7283521 189.52855
5000 1.1153133 0.2674828 0 1.3758254 6.2949171 189.52855
6000 1.0170665 0.25843673 0 1.2691466 6.049412 189.52855
7000 1.0224605 0.20974914 0 1.2258193 5.5104976 189.52855
8000 0.96149374 0.24035439 0 1.1958388 5.4179146 189.52855
9000 0.87759014 0.2590493 0 1.1311545 5.8711239 189.52855
10000 0.83791968 0.23477897 0 1.0674617 5.666904 189.52855
11000 0.87702487 0.22958877 0 1.1011322 5.9068062 189.52855
12000 0.81507294 0.26375817 0 1.0737369 5.9166925 189.52855
13000 0.85655284 0.24676491 0 1.0979643 5.6918734 189.52855
14000 0.84369293 0.27818471 0 1.1166046 6.4146184 189.52855
15000 0.90052173 0.19836095 0 1.0932544 5.2690913 189.52855
16000 0.83836874 0.26921637 0 1.1023453 5.9579526 189.52855
17000 0.90492897 0.21933098 0 1.1186041 5.6042194 189.52855
18000 0.90113412 0.24880908 0 1.1443111 6.0634846 189.52855
19000 1.0160445 0.17252962 0 1.1822239 5.3149334 189.52855
20000 0.96217234 0.2414377 0 1.1975965 5.476653 189.52855
21000 0.98229664 0.27569118 0 1.2518485 5.9340174 189.52855
22000 1.0551763 0.26997615 0 1.3185576 6.2094112 189.52855
23000 1.051999 0.34076639 0 1.3861904 7.082385 189.52855
24000 1.1350071 0.23701844 0 1.3649317 6.1829742 189.52855
25000 1.0946409 0.33366032 0 1.4214597 7.1907559 189.52855
26000 1.1511799 0.24626808 0 1.3902531 5.8469984 189.52855
27000 1.1009203 0.25653085 0 1.3505704 6.1504287 189.52855
28000 1.0521302 0.2876798 0 1.3332342 5.9906187 189.52855
29000 1.0518465 0.21853 0 1.2638025 5.6577549 189.52855
30000 0.97264625 0.28758145 0 1.2541487 6.5769804 189.52855
31000 1.0133579 0.31575837 0 1.3227828 6.6650893 189.52855
32000 1.0714324 0.28757036 0 1.3523063 6.2682059 189.52855
33000 1.0739451 0.28062459 0 1.3478575 6.6862746 189.52855
34000 1.0056867 0.38289586 0 1.382297 7.1120131 189.52855
35000 1.0911349 0.26370939 0 1.3480247 6.1476048 189.52855
36000 1.0618618 0.28269593 0 1.3379211 6.9414608 189.52855
37000 1.0704991 0.29974994 0 1.3635585 7.0834346 189.52855
38000 1.1087507 0.2682201 0 1.3700411 5.8506019 189.52855
39000 1.1303733 0.22362416 0 1.3469326 5.2500269 189.52855
40000 1.0174248 0.28956571 0 1.3006316 6.4491571 189.52855
41000 0.95981887 0.29162143 0 1.2454414 6.4658646 189.52855
42000 0.88302144 0.30432252 0 1.1818251 6.7401923 189.52855
43000 0.93164419 0.25110308 0 1.1769245 5.9067383 189.52855
44000 0.98352598 0.23322873 0 1.2106077 5.5606585 189.52855
45000 1.0247245 0.26503082 0 1.2833508 6.533394 189.52855
46000 0.93004532 0.32277782 0 1.2470104 6.4689179 189.52855
47000 1.0653176 0.29185413 0 1.3505135 6.9534569 189.52855
48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855
49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855
50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855
Loop time of 1.14585 on 1 procs for 50000 steps with 160 atoms
Performance: 18850616.224 tau/day, 43635.686 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.91
Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 15.19
Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.07
Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03
Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 58.11
Other | | 0.06522 | | | 5.69
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 362 ave 362 max 362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 362
Ave neighs/atom = 2.2625
Neighbor list builds = 5256
Dangerous builds = 0
Total wall time: 0:00:01

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examples/nemd/log.5Oct16.nemd.g++.4
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LAMMPS (5 Oct 2016)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z
#dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000
run 50000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 24 19 3
Memory usage per processor = 2.49198 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1682693 0.24486562 0 1.4058332 5.8092954 189.52855
2000 1.0928734 0.27609364 0 1.3621366 6.2237017 189.52855
3000 1.0895801 0.24812344 0 1.3308937 5.6987334 189.52855
4000 1.0231536 0.23938192 0 1.2561408 5.6395384 189.52855
5000 0.92980496 0.29549086 0 1.2194845 6.7361058 189.52855
6000 0.94654468 0.27175873 0 1.2123875 6.1830354 189.52855
7000 1.04513 0.19555104 0 1.234149 5.3099904 189.52855
8000 0.90165043 0.33774203 0 1.2337571 6.8441345 189.52855
9000 1.0559475 0.21527383 0 1.2646217 5.3936713 189.52855
10000 1.0316023 0.25162907 0 1.2767839 6.0630699 189.52855
11000 1.0057873 0.1929355 0 1.1924366 5.1939416 189.52855
12000 0.95976424 0.23631857 0 1.1900843 5.1197849 189.52855
13000 0.96228689 0.2359206 0 1.1921932 5.8485377 189.52855
14000 0.92347491 0.28934379 0 1.207047 6.7279587 189.52855
15000 0.98798195 0.25310368 0 1.2349107 5.5744542 189.52855
16000 0.93800257 0.39455603 0 1.3266961 7.5939651 189.52855
17000 1.1781148 0.21856228 0 1.3893138 5.8347428 189.52855
18000 1.1292943 0.26429204 0 1.3865283 6.0510955 189.52855
19000 1.1047406 0.37926848 0 1.4771045 8.1596576 189.52855
20000 1.1716353 0.34662527 0 1.5109379 7.4616642 189.52855
21000 1.1630831 0.35981763 0 1.5156314 7.1024447 189.52855
22000 1.1249714 0.28308559 0 1.4010259 6.4004855 189.52855
23000 1.1062056 0.28618757 0 1.3854794 6.4957851 189.52855
24000 1.0588756 0.31727536 0 1.369533 6.987661 189.52855
25000 1.0379506 0.30773124 0 1.3391947 6.3814122 189.52855
26000 1.0316899 0.25596718 0 1.281209 6.4851096 189.52855
27000 0.95909019 0.32282679 0 1.2759227 6.480673 189.52855
28000 1.0224651 0.24795447 0 1.2640291 5.5846145 189.52855
29000 0.98739892 0.24878333 0 1.230011 5.6749101 189.52855
30000 1.0099165 0.22964407 0 1.2332486 5.3791167 189.52855
31000 0.93350481 0.2879577 0 1.2156281 6.2148818 189.52855
32000 0.99089487 0.22340991 0 1.2081117 5.639 189.52855
33000 0.89519123 0.26943351 0 1.1590298 6.3869898 189.52855
34000 0.891093 0.28473528 0 1.1702589 6.0284238 189.52855
35000 0.83575157 0.25811245 0 1.0886406 6.4030425 189.52855
36000 0.81108815 0.26558543 0 1.0716043 6.3037393 189.52855
37000 0.92476501 0.18404704 0 1.1030323 5.3793557 189.52855
38000 0.85121163 0.2792429 0 1.1251345 5.9668051 189.52855
39000 0.90345348 0.2399627 0 1.1377696 6.1440023 189.52855
40000 0.93871579 0.2217328 0 1.1545816 4.9454727 189.52855
41000 1.0132854 0.25226008 0 1.2592124 6.2541531 189.52855
42000 0.98600788 0.27213553 0 1.2519809 6.0321859 189.52855
43000 1.0635948 0.27086236 0 1.3278097 6.6622232 189.52855
44000 1.0332292 0.36613701 0 1.3929085 7.4935675 189.52855
45000 1.1168224 0.3374366 0 1.4472788 7.3625776 189.52855
46000 1.0725949 0.37916007 0 1.4450513 6.8897095 189.52855
47000 1.0940234 0.35474661 0 1.4419324 7.4781317 189.52855
48000 1.1093597 0.26705754 0 1.3694837 5.8401116 189.52855
49000 1.0803976 0.29555751 0 1.3692026 6.4769008 189.52855
50000 1.0150244 0.29822696 0 1.3069075 6.4417197 189.52855
Loop time of 0.89762 on 4 procs for 50000 steps with 160 atoms
Performance: 24063642.337 tau/day, 55702.876 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.049302 | 0.050204 | 0.051269 | 0.3 | 5.59
Neigh | 0.047954 | 0.048719 | 0.049847 | 0.3 | 5.43
Comm | 0.32267 | 0.33536 | 0.34668 | 1.5 | 37.36
Output | 0.00076675 | 0.00081015 | 0.00093508 | 0.3 | 0.09
Modify | 0.30312 | 0.31088 | 0.31853 | 1.0 | 34.63
Other | | 0.1516 | | | 16.89
Nlocal: 40 ave 42 max 38 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 35.5 ave 37 max 34 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 88.75 ave 96 max 79 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 355
Ave neighs/atom = 2.21875
Neighbor list builds = 5284
Dangerous builds = 0
Total wall time: 0:00:00