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update logs for colloid example

This commit is contained in:
Axel Kohlmeyer 2018-11-28 14:53:29 -05:00
parent d0a83e9e12
commit 852916983a
4 changed files with 306 additions and 292 deletions
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153
examples/colloid/log.27Nov18.colloid.g++.1 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
Time spent = 0.000598431 secs
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
comm_modify mode multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
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 = 13.5
ghost atom cutoff = 13.5
binsize = 1.75, bins = 172 172 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair colloid, perpetual
attributes: half, newton on
pair build: half/multi/newton
stencil: half/multi/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161
2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439
3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31
4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657
5000 2.1541368 0.0068842503 2.1586276 0.07471981 28571.492
6000 2.1113173 0.0024196693 2.1113911 0.091799816 21611.61
7000 2.0788416 0.0060975475 2.0826293 0.11638141 17868.699
8000 2.0587325 0.011431711 2.0678767 0.136977 15515.134
9000 2.0608274 0.00084150047 2.0593791 0.1448357 13890.944
10000 2.0446145 0.016230031 2.0585728 0.17785946 12557.927
11000 2.0481772 0.008961682 2.0548631 0.1925805 11482.879
12000 2.0536702 0.0065675004 2.0579558 0.19987216 10543.356
13000 2.0483659 0.0071445135 2.0532344 0.22867229 9777.939
14000 2.0334727 0.020440289 2.0516536 0.25700656 9138.0619
15000 2.0221794 0.032212195 2.0521448 0.28477019 8585.7952
16000 2.029058 0.024040298 2.0508438 0.28585812 8095.1269
17000 2.0270567 0.025118634 2.049923 0.30905216 7689.7819
18000 2.0123899 0.037421737 2.0475757 0.3636938 7364.3469
19000 2.019082 0.032220518 2.0490591 0.35887838 7063.0831
20000 2.0383387 0.013928928 2.0500028 0.35029696 6810.6189
21000 2.0113975 0.039874446 2.0490371 0.41652382 6555.842
22000 2.0292399 0.029463117 2.0564483 0.40823941 6292.2335
23000 2.0271279 0.033537888 2.0584134 0.4359853 6051.2547
24000 2.0075928 0.044388917 2.0497511 0.46590892 5890.69
25000 2.0345451 0.017490239 2.0497748 0.44508598 5798.4911
26000 1.9933171 0.070984054 2.0620863 0.53325353 5618.279
27000 2.0437208 0.022615819 2.0640658 0.50130607 5440.3246
28000 2.0101461 0.054907742 2.0628204 0.55318766 5304.6714
29000 2.0231122 0.043194685 2.0640589 0.54438745 5197.9144
30000 2.0036611 0.062982451 2.0644173 0.5791539 5071.4318
31000 2.0118619 0.055674047 2.0653006 0.63370324 4956.3038
32000 2.0291738 0.035314054 2.0622333 0.59475403 4852.8359
33000 1.9954345 0.075707165 2.0689245 0.6809065 4761.5146
34000 2.0141897 0.04990827 2.0618599 0.61183102 4681.1535
35000 2.0002914 0.072549616 2.0706185 0.78205667 4595.2138
36000 2.0048956 0.065248982 2.067917 0.74763198 4502.7759
37000 2.0229016 0.049698006 2.070352 0.6949933 4422.5382
38000 2.0291924 0.048408539 2.0753463 0.67746901 4353.6336
39000 2.0057251 0.071071345 2.0745679 0.781985 4293.9239
40000 2.0314588 0.052600075 2.0818017 0.71759858 4247.5894
41000 2.0229153 0.059717009 2.0803846 0.73068778 4179.9404
42000 2.003508 0.080215578 2.0814975 0.81505369 4124.3279
43000 2.0034351 0.079898162 2.0811072 0.81862672 4075.4928
44000 2.0151423 0.074554369 2.0874576 0.84679645 4014.0973
45000 2.0210784 0.073589668 2.0924224 0.82507573 3960.3663
46000 2.0192162 0.069599489 2.0865721 0.87813695 3915.513
47000 2.019728 0.071103706 2.0885875 0.90918917 3864.3408
48000 2.0138563 0.073940136 2.0855588 0.86312211 3819.3487
49000 2.0257679 0.066368453 2.0898855 0.99155677 3794.5614
50000 2.0054884 0.089153801 2.0924139 0.99114819 3770.4528
Loop time of 9.13278 on 1 procs for 50000 steps with 900 atoms
Performance: 2365106.031 tau/day, 5474.782 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 | 4.0125 | 4.0125 | 4.0125 | 0.0 | 43.93
Neigh | 1.4242 | 1.4242 | 1.4242 | 0.0 | 15.59
Comm | 0.45633 | 0.45633 | 0.45633 | 0.0 | 5.00
Output | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01
Modify | 2.8978 | 2.8978 | 2.8978 | 0.0 | 31.73
Other | | 0.3412 | | | 3.74
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 571 ave 571 max 571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5952 ave 5952 max 5952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5952
Ave neighs/atom = 6.61333
Neighbor list builds = 3099
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

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examples/colloid/log.27Nov18.colloid.g++.4 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
Time spent = 0.000492334 secs
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
comm_modify mode multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
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 = 13.5
ghost atom cutoff = 13.5
binsize = 1.75, bins = 172 172 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair colloid, perpetual
attributes: half, newton on
pair build: half/multi/newton
stencil: half/multi/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.344 | 4.344 | 4.345 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161
2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439
3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31
4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657
5000 2.1541368 0.0068842504 2.1586276 0.07471981 28571.492
6000 2.1113175 0.0024194723 2.1113911 0.091799767 21611.61
7000 2.0788795 0.0060577432 2.0826274 0.11639395 17868.707
8000 2.0537762 0.01651572 2.0680099 0.13601134 15517.28
9000 2.0427394 0.019556597 2.0600262 0.15430942 13881.26
10000 2.050769 0.010396598 2.058887 0.16312819 12594.101
11000 2.0439348 0.018189464 2.0598533 0.2172647 11494.35
12000 2.0493504 0.010908719 2.0579821 0.21333624 10567.11
13000 2.0474606 0.013141328 2.0583269 0.2321885 9768.8239
14000 2.0370325 0.020936303 2.0557055 0.27034432 9105.9607
15000 2.0077835 0.045753549 2.0513062 0.3078643 8580.9799
16000 2.0184593 0.035585101 2.0518017 0.28738263 8120.9005
17000 2.0071721 0.044732393 2.0496743 0.32368949 7762.8875
18000 2.0085194 0.043117932 2.0494056 0.35526658 7442.6597
19000 2.0263547 0.029022667 2.0531258 0.3691966 7124.1683
20000 2.0285624 0.03264145 2.0589499 0.39783282 6810.1273
21000 2.0212924 0.039016129 2.0580626 0.42089074 6535.8717
22000 2.0285415 0.030259995 2.0565475 0.42080619 6301.8013
23000 2.0344885 0.02346797 2.0556959 0.4345206 6100.1797
24000 2.0219939 0.031317084 2.0510643 0.41301645 5921.1948
25000 2.034277 0.023680834 2.0556976 0.47443175 5749.5789
26000 2.0143035 0.051903569 2.063969 0.47278476 5570.3177
27000 2.0091763 0.054826231 2.0617701 0.53731629 5405.5081
28000 2.0306603 0.030512009 2.058916 0.50158605 5292.5739
29000 1.9905878 0.063609393 2.0519854 0.62105081 5217.6324
30000 2.0047307 0.057002418 2.0595056 0.59872107 5125.6009
31000 2.0076871 0.064365243 2.0698216 0.56914126 4971.7382
32000 2.0399769 0.031886115 2.0695964 0.55523269 4850.6347
33000 2.0196607 0.042847913 2.0602646 0.5749789 4770.7458
34000 2.0079696 0.067168038 2.0729066 0.70228842 4704.8088
35000 2.0264945 0.043126775 2.0673696 0.62754917 4625.3307
36000 2.029471 0.050993168 2.0782092 0.65985012 4513.2576
37000 2.0211356 0.053873626 2.0727635 0.75743646 4426.8691
38000 1.9933609 0.08028105 2.0714271 0.729473 4388.5022
39000 2.0046836 0.076855879 2.079312 0.83705993 4291.7229
40000 2.0321953 0.046360451 2.0762978 0.71726696 4229.9223
41000 2.0332458 0.051512927 2.0824996 0.78613181 4157.4167
42000 1.9750553 0.097198273 2.0700591 0.84569229 4123.0833
43000 2.0234742 0.056757566 2.0779835 0.78732804 4096.6281
44000 1.9966481 0.094296711 2.0887263 0.86811037 4021.0355
45000 2.0099144 0.077843813 2.085525 0.87222128 3961.2649
46000 1.9959281 0.090282388 2.0839928 0.90564582 3916.4041
47000 2.0174181 0.067872225 2.0830488 0.86559533 3889.8008
48000 2.0066047 0.094875259 2.0992504 0.99089696 3835.3328
49000 2.0031392 0.094024663 2.0949381 1.0600075 3789.3375
50000 2.0307693 0.059124989 2.0876379 0.85398261 3770.4556
Loop time of 4.0156 on 4 procs for 50000 steps with 900 atoms
Performance: 5379021.062 tau/day, 12451.438 timesteps/s
94.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.8857 | 0.95678 | 0.99748 | 4.6 | 23.83
Neigh | 0.34187 | 0.39239 | 0.42858 | 5.1 | 9.77
Comm | 0.95431 | 1.0287 | 1.1204 | 6.3 | 25.62
Output | 0.0010757 | 0.0037161 | 0.011632 | 7.5 | 0.09
Modify | 1.3279 | 1.3522 | 1.3823 | 1.7 | 33.67
Other | | 0.2818 | | | 7.02
Nlocal: 225 ave 251 max 186 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 302.75 ave 330 max 288 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs: 1487.5 ave 1689 max 1191 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 5950
Ave neighs/atom = 6.61111
Neighbor list builds = 3097
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

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examples/colloid/log.5Oct16.colloid.g++.1
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LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
comm_modify mode multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
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 = 13.5
ghost atom cutoff = 13.5
binsize = 1.75 -> bins = 172 172 6
Memory usage per processor = 3.86192 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011
2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014
3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78
4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579
5000 2.1407629 0.016107912 2.1544922 0.076141728 28576.1
6000 2.1131357 0.00050904012 2.1112969 0.095060602 21598.175
7000 2.0717026 0.013639823 2.0830406 0.11782618 17864.757
8000 2.0557671 0.015637275 2.0691201 0.13461012 15542.602
9000 2.052181 0.011294709 2.0611955 0.15150744 13852.149
10000 2.0531753 0.005995461 2.0568894 0.17005868 12487.961
11000 2.0458212 0.013960278 2.0575083 0.18853479 11391.15
12000 2.0405323 0.01846093 2.056726 0.20856764 10532.913
13000 2.0169788 0.041436672 2.0561744 0.23593917 9743.2413
14000 2.0381291 0.017030208 2.0528947 0.23907374 9093.804
15000 2.0400498 0.010140701 2.0479238 0.27667462 8571.3248
16000 2.0280005 0.024278921 2.0500261 0.31642444 8133.8701
17000 2.0330813 0.018237365 2.0490597 0.30128788 7764.8228
18000 2.0239878 0.02723825 2.0489771 0.30818234 7455.765
19000 2.0213402 0.035515393 2.0546096 0.39654991 7096.9286
20000 2.024466 0.032163441 2.0543801 0.37550172 6782.3498
21000 2.033932 0.017240839 2.0489129 0.39674508 6520.0345
22000 2.0204921 0.033630164 2.0518773 0.41617948 6306.7194
23000 2.0103922 0.046109389 2.0542679 0.44503939 6108.8439
24000 2.0063543 0.049507774 2.0536328 0.4949354 5923.2093
25000 1.9953872 0.066107231 2.0592773 0.5424389 5746.6695
26000 2.0416248 0.020853398 2.0602097 0.46642685 5593.8186
27000 2.0280574 0.037040684 2.0628447 0.49730884 5433.376
28000 2.0039648 0.055918617 2.0576568 0.56893257 5281.5584
29000 2.0042398 0.056161548 2.0581744 0.55361133 5164.0991
30000 2.031788 0.030776854 2.0603073 0.58478846 5056.2821
31000 2.0220647 0.044025601 2.0638435 0.60571441 4939.9798
32000 2.0115578 0.0548283 2.064151 0.62749615 4859.2601
33000 1.9905768 0.071616735 2.0599817 0.64066244 4787.7818
34000 2.0209823 0.052197269 2.0709341 0.68260584 4705.5825
35000 1.995165 0.078611977 2.0715601 0.69333031 4599.9346
36000 1.994471 0.079545726 2.0718006 0.7510532 4523.7494
37000 1.9939754 0.083417982 2.0751779 0.73746747 4449.8485
38000 1.9808613 0.098188975 2.0768493 0.89305039 4362.0588
39000 2.0056223 0.070537588 2.0739314 0.75049166 4320.201
40000 2.0490165 0.033488307 2.0802281 0.71809099 4259.8017
41000 2.0170375 0.066555481 2.0813519 0.80145545 4165.276
42000 2.034609 0.050123688 2.082472 0.7318767 4099.5342
43000 2.027217 0.053657298 2.0786218 0.79779536 4050.1962
44000 2.0107551 0.07427185 2.0827928 0.88949517 4022.2995
45000 2.035579 0.054511708 2.087829 0.85058092 3982.0592
46000 1.9855666 0.1079948 2.0913552 0.96268676 3937.279
47000 1.9938397 0.095380271 2.0870046 0.94036115 3882.9266
48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309
49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079
50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501
Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms
Performance: 2587004.175 tau/day, 5988.436 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 | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69
Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46
Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75
Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01
Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44
Other | | 0.3047 | | | 3.65
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 548 ave 548 max 548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6073 ave 6073 max 6073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6073
Ave neighs/atom = 6.74778
Neighbor list builds = 3122
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:08

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examples/colloid/log.5Oct16.colloid.g++.4
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LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
comm_modify mode multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
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 = 13.5
ghost atom cutoff = 13.5
binsize = 1.75 -> bins = 172 172 6
Memory usage per processor = 3.76692 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011
2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014
3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78
4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579
5000 2.1407629 0.016107891 2.1544922 0.076141723 28576.1
6000 2.1131348 0.00051000844 2.1112968 0.095061489 21598.174
7000 2.0735911 0.011894403 2.0831815 0.11729552 17864.933
8000 2.0619661 0.0060168177 2.0656919 0.1295732 15547.781
9000 2.0595354 0.0024157411 2.0596627 0.14657861 13836.694
10000 2.0425447 0.018278949 2.0585541 0.1740235 12474.354
11000 2.0460068 0.012079252 2.0558127 0.19227728 11392.874
12000 2.0372027 0.019110617 2.0540498 0.21648482 10523.896
13000 2.0416804 0.015790699 2.0552026 0.24604625 9785.1314
14000 2.0466943 0.0064454505 2.0508656 0.22777839 9165.8411
15000 2.0436536 0.015576669 2.0569595 0.28266826 8582.5053
16000 2.0335541 0.01998798 2.0512825 0.2894612 8114.5044
17000 2.0109406 0.039132968 2.0478392 0.34665262 7758.9312
18000 2.016964 0.038362354 2.0530852 0.37108874 7399.6774
19000 2.0399584 0.012731426 2.0504232 0.32979629 7081.8066
20000 2.0260154 0.027880228 2.0516445 0.36371005 6812.6037
21000 2.0321966 0.023814364 2.053753 0.36376888 6556.4552
22000 1.9850947 0.072749763 2.0556388 0.52542507 6293.5003
23000 2.0360536 0.02395391 2.0577452 0.42540507 6061.6557
24000 2.0237181 0.032711377 2.0541809 0.43998497 5883.2886
25000 2.0145711 0.042376354 2.0547091 0.54706192 5715.4423
26000 2.00533 0.049986982 2.0530888 0.55453953 5564.0132
27000 2.0266398 0.035044901 2.0594329 0.51842026 5431.0259
28000 2.0321757 0.029913711 2.0598314 0.49663872 5305.2909
29000 1.9964359 0.066498777 2.0607164 0.56461185 5174.9947
30000 1.982908 0.082624709 2.0633294 0.65815484 5046.1903
31000 2.0141773 0.049027808 2.0609671 0.58512256 4980.1474
32000 1.9938427 0.076695158 2.0683225 0.64309333 4844.0907
33000 2.012869 0.054851302 2.0654838 0.63073652 4749.9868
34000 1.9867827 0.083467738 2.0680429 0.7840696 4656.3038
35000 2.0013706 0.067630614 2.0667775 0.72991936 4566.7052
36000 2.0106349 0.063148106 2.071549 0.73927159 4495.7351
37000 2.0245299 0.053399546 2.07568 0.7189467 4423.018
38000 2.0133929 0.062427506 2.0735833 0.74002573 4351.9277
39000 1.9874796 0.088021324 2.0732926 0.79349127 4293.1815
40000 2.0240342 0.057908137 2.0796935 0.75182186 4235.9306
41000 1.9973584 0.077969812 2.0731089 0.83868109 4218.8397
42000 2.0034131 0.079826384 2.0810134 0.78010078 4179.2254
43000 2.0438594 0.047617472 2.0892059 0.77402823 4089.0577
44000 2.021871 0.066506327 2.0861308 0.82593265 3999.9932
45000 2.0052391 0.07876379 2.0817748 0.84100298 3958.8163
46000 2.0163501 0.073621087 2.0877308 0.8621767 3920.4982
47000 2.020619 0.067706551 2.0860804 0.92651509 3885.827
48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155
49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901
50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105
Loop time of 3.66837 on 4 procs for 50000 steps with 900 atoms
Performance: 5888181.024 tau/day, 13630.049 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96
Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65
Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37
Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03
Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19
Other | | 0.2496 | | | 6.80
Nlocal: 225 ave 234 max 208 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 305.25 ave 313 max 299 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 1501.75 ave 1627 max 1408 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 6007
Ave neighs/atom = 6.67444
Neighbor list builds = 3071
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03