git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1395 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
120
examples/colloid/log.colloid.22Jan08.linux.1
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120
examples/colloid/log.colloid.22Jan08.linux.1
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@ -0,0 +1,120 @@
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||||
LAMMPS (22 Jan 2008)
|
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# Big colloid particles and small LJ particles
|
||||
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||||
units lj
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||||
atom_style atomic
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||||
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)
|
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1 by 1 by 1 processor grid
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||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
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||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
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||||
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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
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||||
run 50000
|
||||
Memory usage per processor = 1.84805 Mbytes
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||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4375978 0.014375923 90000
|
||||
1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13
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||||
2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745
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||||
3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872
|
||||
4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954
|
||||
5000 2.0457094 -0.0017934808 2.0405064 0.069440615 27252.713
|
||||
6000 2.0094249 -0.0030357548 2.0030401 0.095318346 20437.896
|
||||
7000 1.9791016 0.015378539 1.9911816 0.12201039 16963.981
|
||||
8000 2.0037567 0.00087754405 2.0012947 0.13624715 14904.297
|
||||
9000 1.9954986 0.0074776387 1.9996504 0.15437139 13466.422
|
||||
10000 2.0017119 0.0090860936 2.0074618 0.15967653 12285.361
|
||||
11000 1.9965885 0.020076864 2.0133378 0.20431975 11226.299
|
||||
12000 1.9893265 0.029138936 2.0151499 0.22508119 10359.215
|
||||
13000 2.0096277 0.0055549561 2.0118333 0.23118708 9650.1073
|
||||
14000 1.9874756 0.025360954 2.009524 0.25223651 9022.125
|
||||
15000 1.9818513 0.036888053 2.0154362 0.3116855 8475.2794
|
||||
16000 1.9928816 0.018897335 2.0084574 0.30081232 8067.2389
|
||||
17000 1.9990591 0.025240285 2.0209676 0.30592349 7632.1957
|
||||
18000 2.0101337 0.01582473 2.0226082 0.35986446 7250.9935
|
||||
19000 2.0091976 0.019233907 2.0250828 0.33919836 6974.9737
|
||||
20000 2.0064131 0.017623877 2.020693 0.35420372 6745.1629
|
||||
21000 1.9971779 0.023499432 2.0173487 0.40913112 6504.8686
|
||||
22000 1.9899433 0.036716791 2.0233435 0.46792355 6249.486
|
||||
23000 2.0165042 0.030701843 2.0438452 0.43797608 6047.9924
|
||||
24000 2.0162136 0.034428645 2.0472819 0.45591758 5884.7421
|
||||
25000 2.0127204 0.035477231 2.0448431 0.5131322 5698.5164
|
||||
26000 2.0187252 0.017160139 2.0325208 0.43758584 5558.1903
|
||||
27000 1.9830248 0.049563853 2.0292837 0.56069898 5409.6546
|
||||
28000 2.0189391 0.019264404 2.0348386 0.48027834 5284.0336
|
||||
29000 1.9713776 0.050692614 2.0187846 0.61025529 5173.3555
|
||||
30000 1.9819168 0.039816462 2.0184301 0.63355537 5059.7477
|
||||
31000 1.9957876 0.045223147 2.0376844 0.60945681 4940.036
|
||||
32000 2.0208255 0.028176971 2.0456344 0.62584685 4820.4303
|
||||
33000 2.0103751 0.039181534 2.046206 0.69487302 4753.2781
|
||||
34000 1.9959594 0.061461733 2.0540945 0.611319 4671.1011
|
||||
35000 1.9843152 0.063438307 2.0444463 0.67227839 4580.8853
|
||||
36000 2.0187362 0.029117024 2.0444886 0.67437268 4451.5952
|
||||
37000 1.9767721 0.064543976 2.0380214 0.75641695 4386.7451
|
||||
38000 2.0054158 0.038665525 2.040739 0.75284861 4340.2087
|
||||
39000 2.0190605 0.028863116 2.0445585 0.72515667 4322.6267
|
||||
40000 1.99241 0.056203851 2.0452932 0.77541878 4240.6248
|
||||
41000 1.9794314 0.06647082 2.0426031 0.91929985 4161.9926
|
||||
42000 2.0137404 0.050868342 2.0612525 0.76319297 4112.588
|
||||
43000 2.0251176 0.041454389 2.0631968 0.8153631 4098.5268
|
||||
44000 1.9931653 0.058795109 2.0486384 0.83341834 4025.7567
|
||||
45000 1.992498 0.059944502 2.0491217 0.9195581 3949.158
|
||||
46000 1.950407 0.087564106 2.0347204 1.0730912 3904.5945
|
||||
47000 1.9829495 0.079781556 2.0594262 0.99133843 3840.5951
|
||||
48000 2.0085408 0.051200913 2.0563942 0.91558928 3817.7264
|
||||
49000 1.9929984 0.063176682 2.0528534 0.97184545 3811.188
|
||||
50000 1.9924895 0.066841874 2.0560106 1.0256436 3768.1172
|
||||
Loop time of 14.0171 on 1 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 8.39109 (59.8632)
|
||||
Neigh time (%) = 1.62785 (11.6133)
|
||||
Comm time (%) = 0.380158 (2.7121)
|
||||
Outpt time (%) = 0.311819 (2.22456)
|
||||
Other time (%) = 3.3062 (23.5868)
|
||||
|
||||
Nlocal: 900 ave 900 max 900 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 506 ave 506 max 506 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6031 ave 6031 max 6031 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6031
|
||||
Ave neighs/atom = 6.70111
|
||||
Neighbor list builds = 2778
|
||||
Dangerous builds = 0
|
||||
120
examples/colloid/log.colloid.22Jan08.linux.4
Normal file
120
examples/colloid/log.colloid.22Jan08.linux.4
Normal file
@ -0,0 +1,120 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
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 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate 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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.72729 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4375978 0.014375923 90000
|
||||
1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13
|
||||
2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745
|
||||
3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872
|
||||
4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954
|
||||
5000 2.0457094 -0.0017934811 2.0405064 0.069440615 27252.713
|
||||
6000 2.0094247 -0.0030357089 2.00304 0.095318361 20437.896
|
||||
7000 1.9787517 0.015727213 1.991181 0.12210082 16963.98
|
||||
8000 1.9983 0.0017433401 1.9967129 0.14165341 14903.677
|
||||
9000 1.9927888 0.013406349 2.0028739 0.17008104 13468.549
|
||||
10000 1.99929 0.011927067 2.0078849 0.18343491 12299.949
|
||||
11000 2.0150846 0.00018121827 2.0119074 0.18478179 11314.797
|
||||
12000 2.0039613 0.0083020972 2.0089234 0.22215222 10404.632
|
||||
13000 2.0089431 0.00048942212 2.0060843 0.2159184 9598.2333
|
||||
14000 1.9642202 0.03348398 1.9944305 0.29178119 8913.182
|
||||
15000 1.9865717 0.028923917 2.0121846 0.29202685 8385.9226
|
||||
16000 1.9824603 0.021603392 2.0007596 0.35043111 7979.2443
|
||||
17000 2.0212495 0.0013151574 2.0191959 0.29445176 7613.1843
|
||||
18000 2.00735 0.016693347 2.0206977 0.35537739 7292.1647
|
||||
19000 1.9996379 0.025020058 2.0213252 0.35594894 6980.3692
|
||||
20000 1.99304 0.035528694 2.025247 0.39068018 6690.3555
|
||||
21000 1.9996323 0.017458241 2.0137578 0.39735127 6497.3837
|
||||
22000 1.9949617 0.028866687 2.0205034 0.40527844 6223.7318
|
||||
23000 2.0109325 0.017646321 2.0252272 0.4171507 5971.5878
|
||||
24000 2.0065992 0.020958573 2.0242135 0.44285242 5811.3038
|
||||
25000 2.0162034 0.013608049 2.0264511 0.44820753 5670.6039
|
||||
26000 2.0155947 0.021613098 2.0338484 0.50646486 5560.9474
|
||||
27000 1.9867282 0.061035788 2.0444527 0.52834033 5416.229
|
||||
28000 2.0182277 0.027696843 2.0425608 0.50068529 5248.3423
|
||||
29000 1.9969804 0.025362049 2.0190142 0.62372967 5114.3052
|
||||
30000 1.9919721 0.031513314 2.0201654 0.58566807 5040.2167
|
||||
31000 1.9717581 0.065297706 2.0337695 0.58587707 4925.982
|
||||
32000 2.0031236 0.027941441 2.0277265 0.63718249 4800.1641
|
||||
33000 2.009939 0.035745131 2.0423342 0.5565546 4716.8179
|
||||
34000 2.0133737 0.032514079 2.0425322 0.59840543 4661.2112
|
||||
35000 1.9946613 0.050844465 2.0421813 0.75006325 4544.451
|
||||
36000 2.013397 0.0397056 2.0497469 0.65849841 4483.7497
|
||||
37000 2.0006181 0.037963997 2.0352477 0.77598608 4414.6609
|
||||
38000 1.9575408 0.06996425 2.0242425 0.86318741 4362.8063
|
||||
39000 1.9858721 0.064218347 2.0467806 0.72824697 4313.8724
|
||||
40000 2.0033244 0.046949963 2.0469355 0.71735138 4210.7464
|
||||
41000 1.9841673 0.05811834 2.0389787 0.77792196 4140.5996
|
||||
42000 2.0176912 0.035140169 2.0494686 0.72179939 4106.7454
|
||||
43000 1.9910197 0.055696348 2.0433977 0.78813392 4042.2245
|
||||
44000 1.9684218 0.090017002 2.0551581 0.89775094 3964.1659
|
||||
45000 1.9934298 0.063845821 2.0539532 0.87564355 3943.1864
|
||||
46000 2.0098408 0.043671419 2.0501625 0.9380022 3914.699
|
||||
47000 2.0085323 0.055757448 2.0609422 0.83280289 3838.9374
|
||||
48000 1.9935643 0.064908847 2.0551505 0.9287581 3822.0687
|
||||
49000 2.0102242 0.045686005 2.0525598 0.92639038 3796.1209
|
||||
50000 1.9866234 0.069280947 2.0525933 0.98907678 3713.7478
|
||||
Loop time of 36.2457 on 4 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 2.46031 (6.78788)
|
||||
Neigh time (%) = 0.449679 (1.24064)
|
||||
Comm time (%) = 19.0279 (52.4971)
|
||||
Outpt time (%) = 0.376391 (1.03844)
|
||||
Other time (%) = 13.9313 (38.4359)
|
||||
|
||||
Nlocal: 225 ave 253 max 182 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 297.5 ave 310 max 275 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 1518.5 ave 1657 max 1246 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
|
||||
Total # of neighbors = 6074
|
||||
Ave neighs/atom = 6.74889
|
||||
Neighbor list builds = 2768
|
||||
Dangerous builds = 0
|
||||
@ -1,120 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
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 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
868 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate 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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.50473 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 0 1.4376 0.014376 90000
|
||||
1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
|
||||
2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
|
||||
3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
|
||||
4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
|
||||
5000 2.0412605 -0.00055303189 2.0373053 0.074449455 27116.088
|
||||
6000 1.9976914 0.0074115979 2.0017735 0.096914589 20386.028
|
||||
7000 1.9983723 0.0036979337 1.9987396 0.11352975 16956.776
|
||||
8000 1.9915215 0.015325051 2.0035274 0.13427318 14870.472
|
||||
9000 2.0013903 0.010272573 2.0083272 0.15672322 13407.529
|
||||
10000 2.0146415 -0.0021407461 2.009143 0.16517555 12233.484
|
||||
11000 1.9916467 0.0061066643 1.994434 0.18129828 11189.037
|
||||
12000 1.98785 0.019810319 2.0043473 0.21980579 10263.222
|
||||
13000 2.0127132 0.0088877002 2.0182464 0.21501025 9491.7009
|
||||
14000 1.9913332 0.027995115 2.0160095 0.29260961 8836.5762
|
||||
15000 2.011823 0.014284134 2.0227541 0.2875531 8274.3305
|
||||
16000 2.0107622 0.011449596 2.0188606 0.30513433 7838.3386
|
||||
17000 1.9980983 0.018919479 2.0136877 0.30831644 7458.3796
|
||||
18000 2.0006615 0.02010257 2.0174296 0.33711019 7101.9718
|
||||
19000 2.0146677 0.018388754 2.0296986 0.38350473 6824.606
|
||||
20000 1.991312 0.042232971 2.0302261 0.40707294 6563.9843
|
||||
21000 2.0208539 0.0094531214 2.0269389 0.39661249 6295.8677
|
||||
22000 1.9909141 0.038902855 2.0264988 0.43460586 6066.4294
|
||||
23000 2.005339 0.024497042 2.0264938 0.42002103 5898.8857
|
||||
24000 1.9812291 0.04602497 2.023952 0.46678213 5730.1522
|
||||
25000 2.0064116 0.030650951 2.0337185 0.478538 5527.8418
|
||||
26000 1.9865132 0.061319527 2.0445218 0.52290425 5355.6377
|
||||
27000 2.0013895 0.038637962 2.0366918 0.52759689 5227.2617
|
||||
28000 1.9940928 0.037916944 2.0286863 0.52180257 5100.6314
|
||||
29000 1.9946357 0.036831074 2.0281424 0.56925044 4943.6745
|
||||
30000 1.9919808 0.033232657 2.0218935 0.6555772 4803.268
|
||||
31000 1.9532441 0.074836486 2.0248252 0.61929321 4736.9445
|
||||
32000 2.0194145 0.02267509 2.0387239 0.59196318 4676.905
|
||||
33000 1.9982419 0.037190451 2.0321019 0.61844932 4593.3009
|
||||
34000 2.0105117 0.033623411 2.0407843 0.63550924 4489.0435
|
||||
35000 2.0088788 0.044076555 2.0496073 0.68122455 4369.1336
|
||||
36000 1.9986335 0.05798169 2.0532841 0.72126511 4278.5347
|
||||
37000 1.9817447 0.076628479 2.0550703 0.82568475 4228.7256
|
||||
38000 2.0355107 0.03663577 2.068754 0.69994646 4168.2216
|
||||
39000 1.9813989 0.077642991 2.0557395 0.74712271 4108.7097
|
||||
40000 2.02985 0.018054949 2.0445219 0.73244199 4053.749
|
||||
41000 1.9980839 0.041648523 2.0364022 0.8918399 4003.826
|
||||
42000 1.9957137 0.061952166 2.0543397 0.82718027 3922.9382
|
||||
43000 2.0095254 0.043542722 2.0497189 0.86824556 3858.6497
|
||||
44000 1.9897663 0.061999495 2.0484495 0.78993338 3806.2668
|
||||
45000 1.9877427 0.072335929 2.0567657 0.85855742 3762.6739
|
||||
46000 2.013597 0.05214842 2.0623894 0.87845503 3735.9028
|
||||
47000 1.9939167 0.0648104 2.0554039 0.82658529 3706.4343
|
||||
48000 2.0205894 0.045267254 2.062489 0.87730466 3658.3005
|
||||
49000 1.9641292 0.088922667 2.0497783 0.98253029 3582.148
|
||||
50000 2.0000443 0.059295597 2.0560065 0.96488274 3540.7444
|
||||
Loop time of 13.4223 on 1 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 7.80901 (58.1795)
|
||||
Neigh time (%) = 1.61124 (12.0042)
|
||||
Comm time (%) = 0.398404 (2.96823)
|
||||
Outpt time (%) = 0.316924 (2.36118)
|
||||
Other time (%) = 3.28671 (24.4869)
|
||||
|
||||
Nlocal: 900 ave 900 max 900 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 559 ave 559 max 559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6061 ave 6061 max 6061 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6061
|
||||
Ave neighs/atom = 6.73444
|
||||
Neighbor list builds = 2793
|
||||
Dangerous builds = 0
|
||||
@ -1,120 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
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 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
868 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate 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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.38397 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 0 1.4376 0.014376 90000
|
||||
1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
|
||||
2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
|
||||
3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
|
||||
4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
|
||||
5000 2.0412605 -0.00055303273 2.0373053 0.074449455 27116.088
|
||||
6000 1.9976923 0.0074104772 2.0017732 0.096914266 20386.029
|
||||
7000 1.9985387 0.0036033736 1.9988111 0.1134532 16956.875
|
||||
8000 1.9968131 0.0066191941 2.0001043 0.13936849 14856.781
|
||||
9000 2.0116478 0.0091279265 2.017423 0.14943756 13350.258
|
||||
10000 1.995529 0.021846474 2.0140496 0.1797053 12161.967
|
||||
11000 2.0007913 0.0083610476 2.0058177 0.19355061 11180.478
|
||||
12000 1.9990215 0.012442077 2.0081319 0.21432955 10258.03
|
||||
13000 2.0119162 0.0097697341 2.0183328 0.24344379 9488.4097
|
||||
14000 2.0071517 0.01123161 2.015038 0.26617291 8851.9854
|
||||
15000 2.0164599 0.0043535711 2.0174527 0.26327727 8337.1228
|
||||
16000 1.9939211 0.018284721 2.0088826 0.28639791 7868.2338
|
||||
17000 1.9994696 0.0139029 2.01004 0.31146407 7435.9099
|
||||
18000 2.0105768 0.022014389 2.0292402 0.37565593 7107.63
|
||||
19000 2.0241137 0.017983125 2.0387233 0.35000991 6845.2682
|
||||
20000 2.0027231 0.025233952 2.0246191 0.41714655 6588.2364
|
||||
21000 2.0139047 0.015929062 2.0264773 0.39101346 6322.3272
|
||||
22000 2.0188343 0.019474932 2.0349445 0.40689058 6067.8792
|
||||
23000 1.9968998 0.017049306 2.0106209 0.42441698 5885.9917
|
||||
24000 1.9913995 0.022023169 2.0101037 0.49276546 5713.8287
|
||||
25000 2.0282271 0.0010811866 2.0259279 0.43846627 5535.1617
|
||||
26000 1.99007 0.037451308 2.0242046 0.51153606 5374.4974
|
||||
27000 2.0032103 0.02793327 2.0278049 0.53287006 5246.9824
|
||||
28000 2.0012016 0.031183734 2.02905 0.49026667 5103.936
|
||||
29000 1.9921192 0.033101665 2.0219007 0.56679853 4945.3262
|
||||
30000 2.0112942 0.028974887 2.0369169 0.59607886 4811.7925
|
||||
31000 2.0068077 0.033866848 2.0373299 0.57936336 4720.1126
|
||||
32000 1.9796234 0.062198621 2.0385226 0.66287681 4636.0262
|
||||
33000 2.0008592 0.037115927 2.0346403 0.64171308 4542.6751
|
||||
34000 2.0312988 0.019280094 2.0471934 0.60599935 4444.4538
|
||||
35000 1.998235 0.048493255 2.0433979 0.69883437 4366.7212
|
||||
36000 2.0108358 0.036898896 2.0443833 0.8189753 4304.603
|
||||
37000 2.0193723 0.035454333 2.051461 0.71428244 4229.3292
|
||||
38000 1.9977656 0.053908975 2.048345 0.74599208 4168.8054
|
||||
39000 1.9910258 0.053411944 2.0411194 1.0020227 4135.5413
|
||||
40000 2.0068958 0.062820555 2.0663716 0.7380476 4077.369
|
||||
41000 2.0151378 0.044268277 2.0560475 0.7815389 3971.5744
|
||||
42000 1.9899084 0.06823508 2.054827 0.88353238 3899.603
|
||||
43000 1.995483 0.054557002 2.0467142 0.87798264 3861.8059
|
||||
44000 1.9672099 0.065595401 2.0295266 1.0402091 3811.7046
|
||||
45000 1.991365 0.046768622 2.0348147 0.86054084 3788.9404
|
||||
46000 1.9565876 0.079004276 2.0323309 1.0350984 3725.8947
|
||||
47000 2.0092594 0.057752764 2.0636634 0.83469987 3652.7366
|
||||
48000 2.014792 0.046218596 2.0576526 0.9098087 3628.3485
|
||||
49000 2.0035173 0.065852566 2.0660307 0.94870248 3574.256
|
||||
50000 2.0196028 0.065457163 2.0816939 0.92720759 3546.5336
|
||||
Loop time of 31.5797 on 4 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 2.09001 (6.61822)
|
||||
Neigh time (%) = 0.416893 (1.32013)
|
||||
Comm time (%) = 16.7082 (52.9078)
|
||||
Outpt time (%) = 0.340365 (1.0778)
|
||||
Other time (%) = 12.0243 (38.076)
|
||||
|
||||
Nlocal: 225 ave 241 max 214 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
Nghost: 320 ave 340 max 303 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Neighs: 1494 ave 1550 max 1375 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 5976
|
||||
Ave neighs/atom = 6.64
|
||||
Neighbor list builds = 2762
|
||||
Dangerous builds = 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
@ -80,7 +80,7 @@ thermo_modify temp new
|
||||
neigh_modify exclude type 2 3
|
||||
dump 1 all atom 500 dump.crack
|
||||
run 5000
|
||||
Memory usage per processor = 1.94786 Mbytes
|
||||
Memory usage per processor = 1.98601 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.065655433 -3.2595015 0 -3.1987293 -0.036254085 8602.1883
|
||||
200 0.060090071 -3.2531939 0 -3.1975731 -0.23134429 8635.3999
|
||||
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
4600 0.086772028 -3.0437629 0 -2.9634447 -1.0212674 9358.4354
|
||||
4800 0.088200815 -3.0328504 0 -2.9512097 -1.027596 9392.0468
|
||||
5000 0.08942145 -3.0228831 0 -2.9401125 -1.0219214 9432.5895
|
||||
Loop time of 12.9899 on 1 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 12.9137 on 1 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 11.1566 (85.8867)
|
||||
Neigh time (%) = 0.3929 (3.02466)
|
||||
Comm time (%) = 0.00858808 (0.0661137)
|
||||
Outpt time (%) = 0.113567 (0.874275)
|
||||
Other time (%) = 1.31825 (10.1483)
|
||||
Pair time (%) = 11.1063 (86.0039)
|
||||
Neigh time (%) = 0.387242 (2.99868)
|
||||
Comm time (%) = 0.0083847 (0.0649286)
|
||||
Outpt time (%) = 0.112896 (0.874232)
|
||||
Other time (%) = 1.2989 (10.0583)
|
||||
|
||||
Nlocal: 8141 ave 8141 max 8141 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
@ -80,7 +80,7 @@ thermo_modify temp new
|
||||
neigh_modify exclude type 2 3
|
||||
dump 1 all atom 500 dump.crack
|
||||
run 5000
|
||||
Memory usage per processor = 1.48887 Mbytes
|
||||
Memory usage per processor = 1.7559 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.065997177 -3.2595015 0 -3.1984129 -0.035954718 8602.1883
|
||||
200 0.060038948 -3.253189 0 -3.1976155 -0.22766954 8635.1229
|
||||
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
4600 0.088770595 -3.0446045 0 -2.9624363 -1.0281074 9387.8048
|
||||
4800 0.089473674 -3.0337454 0 -2.9509265 -1.023674 9423.1942
|
||||
5000 0.089916902 -3.023759 0 -2.9405298 -1.0178836 9448.3239
|
||||
Loop time of 5.34534 on 4 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 5.86098 on 4 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 2.82892 (52.923)
|
||||
Neigh time (%) = 0.103983 (1.9453)
|
||||
Comm time (%) = 1.56182 (29.2182)
|
||||
Outpt time (%) = 0.110218 (2.06195)
|
||||
Other time (%) = 0.740409 (13.8515)
|
||||
Pair time (%) = 2.87086 (48.9826)
|
||||
Neigh time (%) = 0.104604 (1.78475)
|
||||
Comm time (%) = 1.96126 (33.4629)
|
||||
Outpt time (%) = 0.111139 (1.89626)
|
||||
Other time (%) = 0.813119 (13.8734)
|
||||
|
||||
Nlocal: 2035.25 ave 2064 max 2015 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
83
examples/dipole/log.dipole.22Jan08.linux.1
Normal file
83
examples/dipole/log.dipole.22Jan08.linux.1
Normal file
@ -0,0 +1,83 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
thermo_style dipole
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.56176 Mbytes
|
||||
Step Temp E_pair RotKEdip TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.34233475 -2.7418258 0.24173184 -2.4020585 -0.8249727
|
||||
1000 0.40850608 -2.8229537 0.27293115 -2.4175114 -0.38840717
|
||||
1500 0.46270975 -2.8375913 0.22769216 -2.3783518 -0.53206048
|
||||
2000 0.4270947 -2.8138111 0.24389202 -2.3899196 0.25105158
|
||||
2500 0.46550519 -2.8605248 0.25562605 -2.3985109 -0.10749413
|
||||
3000 0.37129975 -2.7740526 0.28447642 -2.4055376 0.14916017
|
||||
3500 0.40305766 -2.7807076 0.26919316 -2.3806729 0.11443486
|
||||
4000 0.48536295 -2.8671661 0.28437141 -2.3854433 0.018686085
|
||||
4500 0.47219333 -2.824163 0.25996916 -2.3555111 -0.28502945
|
||||
5000 0.44632334 -2.8032518 0.27255518 -2.3602759 0.45640206
|
||||
5500 0.43932904 -2.8303277 0.33650528 -2.3942937 -0.38492346
|
||||
6000 0.42729639 -2.7949298 0.29849372 -2.3708381 -0.10124264
|
||||
6500 0.48190742 -2.8484234 0.30983979 -2.3701303 -0.12613324
|
||||
7000 0.45500162 -2.7937993 0.27895684 -2.3422102 -0.30300725
|
||||
7500 0.42030636 -2.76312 0.2825497 -2.3459659 -0.36661933
|
||||
8000 0.44568772 -2.8027613 0.3069003 -2.3604162 0.045204393
|
||||
8500 0.41480874 -2.7621404 0.29893023 -2.3504427 0.1157167
|
||||
9000 0.44065911 -2.7181551 0.24985047 -2.280801 -0.40091142
|
||||
9500 0.48467975 -2.7777386 0.27895614 -2.296694 -0.097144544
|
||||
10000 0.49906178 -2.7547088 0.25284525 -2.25939 0.077725534
|
||||
Loop time of 1.88938 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.46976 (77.7907)
|
||||
Neigh time (%) = 0.0489957 (2.59322)
|
||||
Comm time (%) = 0.0787163 (4.16625)
|
||||
Outpt time (%) = 0.0311885 (1.65073)
|
||||
Other time (%) = 0.260716 (13.7991)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 147 ave 147 max 147 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1657 ave 1657 max 1657 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1657
|
||||
Ave neighs/atom = 8.285
|
||||
Neighbor list builds = 693
|
||||
Dangerous builds = 0
|
||||
83
examples/dipole/log.dipole.22Jan08.linux.4
Normal file
83
examples/dipole/log.dipole.22Jan08.linux.4
Normal file
@ -0,0 +1,83 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
thermo_style dipole
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.55191 Mbytes
|
||||
Step Temp E_pair RotKEdip TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.34233475 -2.7418258 0.24173184 -2.4020585 -0.8249727
|
||||
1000 0.40850608 -2.8229537 0.27293115 -2.4175114 -0.38840717
|
||||
1500 0.46270972 -2.8375913 0.2276923 -2.3783519 -0.53206031
|
||||
2000 0.42704811 -2.8139804 0.24400489 -2.3901351 0.25133976
|
||||
2500 0.40325733 -2.8042036 0.25911523 -2.4039707 -0.13768351
|
||||
3000 0.45063306 -2.8607567 0.27045037 -2.4135034 -0.37718214
|
||||
3500 0.42668399 -2.8200273 0.25159644 -2.3965435 -0.2446625
|
||||
4000 0.38793379 -2.7984855 0.29313805 -2.4134612 -0.085904856
|
||||
4500 0.39414808 -2.7972983 0.3023501 -2.4061063 -0.1483928
|
||||
5000 0.43541363 -2.7938176 0.24062138 -2.3616696 0.16044322
|
||||
5500 0.53988257 -2.8823448 0.24421771 -2.3465113 0.14220621
|
||||
6000 0.50251988 -2.8270371 0.23327585 -2.3282861 -0.12637044
|
||||
6500 0.42508207 -2.7997548 0.30176493 -2.3778609 -0.016170475
|
||||
7000 0.40603126 -2.7515392 0.28132311 -2.3485531 -0.2059805
|
||||
7500 0.48430095 -2.8009045 0.2458131 -2.3202358 0.10495345
|
||||
8000 0.48530036 -2.8505581 0.30952827 -2.3688975 -0.092482458
|
||||
8500 0.40693493 -2.7151281 0.25468919 -2.3112452 -0.43234161
|
||||
9000 0.44411326 -2.7437233 0.25238223 -2.3029409 0.17321304
|
||||
9500 0.44360073 -2.7891931 0.33550072 -2.3489194 -0.34093083
|
||||
10000 0.46949085 -2.7619603 0.27094222 -2.2959906 0.06991871
|
||||
Loop time of 4.8123 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.457601 (9.50898)
|
||||
Neigh time (%) = 0.0173309 (0.360137)
|
||||
Comm time (%) = 3.3977 (70.6044)
|
||||
Outpt time (%) = 0.0532327 (1.10618)
|
||||
Other time (%) = 0.886439 (18.4203)
|
||||
|
||||
Nlocal: 50 ave 53 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 88.75 ave 92 max 84 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 411.5 ave 439 max 344 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
|
||||
Total # of neighbors = 1646
|
||||
Ave neighs/atom = 8.23
|
||||
Neighbor list builds = 690
|
||||
Dangerous builds = 0
|
||||
@ -1,83 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
thermo_style dipole
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.21843 Mbytes
|
||||
Step Temp E_pair RotKEdip TotEng Press
|
||||
0 0 -2.0679113 0 -2.0679113 -2.4458727
|
||||
500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665
|
||||
1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639
|
||||
1500 0.45960022 -2.731054 0.29336803 -2.2749008 -0.3217902
|
||||
2000 0.47360371 -2.7448661 0.30109673 -2.2748144 -0.17210696
|
||||
2500 0.43952731 -2.7384146 0.34668044 -2.3021838 -0.14535227
|
||||
3000 0.44681328 -2.6900838 0.28230561 -2.2466216 0.028960568
|
||||
3500 0.44164432 -2.682762 0.29393492 -2.24443 -0.086391667
|
||||
4000 0.43473683 -2.6527122 0.28661015 -2.2212359 -0.1442652
|
||||
4500 0.49830922 -2.7130246 0.30417375 -2.2184527 -0.33252984
|
||||
5000 0.4291924 -2.6327366 0.30445704 -2.2067631 0.0094153336
|
||||
5500 0.47253861 -2.6407347 0.28070667 -2.1717401 -0.11294241
|
||||
6000 0.49891161 -2.6703629 0.2910773 -2.1751932 -0.19821171
|
||||
6500 0.44239448 -2.6245046 0.31253707 -2.1854281 -0.16695927
|
||||
7000 0.46006065 -2.6151747 0.29179326 -2.1585645 -0.20586591
|
||||
7500 0.47412963 -2.6442765 0.32577795 -2.1737028 -0.13433091
|
||||
8000 0.50423853 -2.6610862 0.32029422 -2.1606294 0.0065949141
|
||||
8500 0.46857735 -2.6307076 0.34607831 -2.1656446 0.23211978
|
||||
9000 0.52144103 -2.6737851 0.3505511 -2.1562548 0.031940389
|
||||
9500 0.47950461 -2.5753139 0.28829996 -2.0994056 0.26534927
|
||||
10000 0.50036467 -2.6110384 0.3142901 -2.1144264 0.37467431
|
||||
Loop time of 1.88366 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.46669 (77.8639)
|
||||
Neigh time (%) = 0.0512874 (2.72276)
|
||||
Comm time (%) = 0.076247 (4.04781)
|
||||
Outpt time (%) = 0.0315452 (1.67468)
|
||||
Other time (%) = 0.257888 (13.6908)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 145 ave 145 max 145 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1622 ave 1622 max 1622 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1622
|
||||
Ave neighs/atom = 8.11
|
||||
Neighbor list builds = 715
|
||||
Dangerous builds = 0
|
||||
@ -1,83 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
thermo_style dipole
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.20859 Mbytes
|
||||
Step Temp E_pair RotKEdip TotEng Press
|
||||
0 0 -2.0679113 0 -2.0679113 -2.4458727
|
||||
500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665
|
||||
1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639
|
||||
1500 0.45960021 -2.7310538 0.29336781 -2.2749006 -0.32178992
|
||||
2000 0.4735965 -2.7447711 0.30086891 -2.2747266 -0.17123827
|
||||
2500 0.42826776 -2.6852885 0.2911867 -2.2602327 -0.30919753
|
||||
3000 0.50793244 -2.732024 0.26186311 -2.227901 -0.43700008
|
||||
3500 0.44936306 -2.7048124 0.31873031 -2.2588195 -0.39259989
|
||||
4000 0.47511487 -2.679565 0.26814249 -2.2080134 -0.31609374
|
||||
4500 0.46967633 -2.7065631 0.32776671 -2.2404094 -0.25362701
|
||||
5000 0.49764216 -2.6821313 0.28037266 -2.1882215 0.072700928
|
||||
5500 0.47400335 -2.6210554 0.25305638 -2.1506071 0.082276355
|
||||
6000 0.53273657 -2.6862006 0.28126425 -2.1574595 -0.2898968
|
||||
6500 0.55067016 -2.7128141 0.30635684 -2.166274 -0.27917255
|
||||
7000 0.50656861 -2.6772754 0.32697465 -2.1745061 0.045617257
|
||||
7500 0.48505179 -2.6707057 0.3522519 -2.1892918 0.20518305
|
||||
8000 0.48530142 -2.6555882 0.35880558 -2.1739265 -0.009735365
|
||||
8500 0.49628102 -2.6415772 0.34052186 -2.1490183 -0.20832079
|
||||
9000 0.53812714 -2.6452393 0.29587662 -2.1111481 0.17270699
|
||||
9500 0.51178398 -2.6384404 0.33284132 -2.1304948 0.13586996
|
||||
10000 0.47827283 -2.5522408 0.28267922 -2.077555 0.015905654
|
||||
Loop time of 4.85885 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.452714 (9.31732)
|
||||
Neigh time (%) = 0.0164055 (0.337641)
|
||||
Comm time (%) = 3.28756 (67.6613)
|
||||
Outpt time (%) = 0.177048 (3.64382)
|
||||
Other time (%) = 0.925118 (19.0399)
|
||||
|
||||
Nlocal: 50 ave 53 max 43 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Nghost: 89.75 ave 94 max 87 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
Neighs: 404.75 ave 457 max 332 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
|
||||
Total # of neighbors = 1619
|
||||
Ave neighs/atom = 8.095
|
||||
Neighbor list builds = 717
|
||||
Dangerous builds = 0
|
||||
141
examples/ellipse/log.ellipse.22Jan08.linux.1
Normal file
141
examples/ellipse/log.ellipse.22Jan08.linux.1
Normal file
@ -0,0 +1,141 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5914 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1564825 0 2.391 0.04782 20000
|
||||
100 1.838411 0 2.0383382 0.039613219 20582.404
|
||||
200 2.1840926 0 2.4216127 0.046586295 20792.49
|
||||
300 1.9277991 0 2.1374472 0.045558261 18766.715
|
||||
400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
|
||||
500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
|
||||
600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
|
||||
700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
|
||||
800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
|
||||
900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
|
||||
1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
|
||||
1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
|
||||
1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
|
||||
1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
|
||||
1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
|
||||
1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
|
||||
1600 2.0224945 -3.2441781 -1.0982354 0.54437381 1120.6403
|
||||
1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
|
||||
1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
|
||||
1900 2.0206629 -3.159343 -1.0374344 0.72829367 1196.1151
|
||||
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
|
||||
Loop time of 1.24727 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.9127 (73.1756)
|
||||
Neigh time (%) = 0.0137322 (1.10098)
|
||||
Comm time (%) = 0.0217996 (1.74778)
|
||||
Outpt time (%) = 0.0341289 (2.73628)
|
||||
Other time (%) = 0.264913 (21.2394)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 241 ave 241 max 241 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2899 ave 2899 max 2899 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2899
|
||||
Ave neighs/atom = 7.2475
|
||||
Neighbor list builds = 116
|
||||
Dangerous builds = 66
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5924 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
|
||||
2100 1.8708937 -3.1339765 -1.2087845 0.65485928 1162.3788
|
||||
2200 1.9126691 -3.1751558 -1.1398886 0.64965308 1162.3788
|
||||
2300 1.8486671 -3.106799 -1.1627689 0.7992831 1162.3788
|
||||
2400 1.9064396 -3.1727593 -1.1529333 0.65253656 1162.3788
|
||||
2500 1.9271407 -3.196764 -1.170919 0.69672634 1162.3788
|
||||
2600 1.9128576 -3.1780462 -1.1737268 0.49259816 1162.3788
|
||||
2700 1.8577605 -3.1183107 -1.1469431 0.69798298 1162.3788
|
||||
2800 1.8968015 -3.1635109 -1.1706025 0.72238772 1162.3788
|
||||
2900 1.9243377 -3.1936655 -1.2164049 0.71602441 1162.3788
|
||||
3000 1.9744936 -3.2522509 -1.1675852 0.973599 1162.3788
|
||||
3100 1.9958325 -3.2744643 -1.1947121 0.74284674 1162.3788
|
||||
3200 1.970421 -3.2446567 -1.1999887 0.82553849 1162.3788
|
||||
3300 2.0258625 -3.3090808 -1.1388773 0.92883543 1162.3788
|
||||
3400 1.8890826 -3.1558929 -1.1949006 0.79651332 1162.3788
|
||||
3500 1.995457 -3.2762027 -1.1679919 0.56633624 1162.3788
|
||||
3600 1.931652 -3.2051941 -1.1993639 0.64332962 1162.3788
|
||||
3700 1.9274391 -3.1996536 -1.1892997 0.30677766 1162.3788
|
||||
3800 1.9107307 -3.1825901 -1.2150398 0.76019944 1162.3788
|
||||
3900 2.0003232 -3.2826031 -1.2144381 0.69551187 1162.3788
|
||||
4000 1.9971268 -3.2783688 -1.2104061 0.67606395 1162.3788
|
||||
Loop time of 1.42325 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.13466 (79.7228)
|
||||
Neigh time (%) = 0.0079174 (0.55629)
|
||||
Comm time (%) = 0.0247726 (1.74057)
|
||||
Outpt time (%) = 0.0347703 (2.44301)
|
||||
Other time (%) = 0.221135 (15.5373)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 240 ave 240 max 240 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2941 ave 2941 max 2941 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2941
|
||||
Ave neighs/atom = 7.3525
|
||||
Neighbor list builds = 46
|
||||
Dangerous builds = 0
|
||||
|
||||
141
examples/ellipse/log.ellipse.22Jan08.linux.4
Normal file
141
examples/ellipse/log.ellipse.22Jan08.linux.4
Normal file
@ -0,0 +1,141 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.55985 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1564825 0 2.391 0.04782 20000
|
||||
100 1.838411 0 2.0383382 0.039613219 20582.404
|
||||
200 2.1840926 0 2.4216127 0.046586295 20792.49
|
||||
300 1.9277991 0 2.1374472 0.045558261 18766.715
|
||||
400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
|
||||
500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
|
||||
600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
|
||||
700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
|
||||
800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
|
||||
900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
|
||||
1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
|
||||
1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
|
||||
1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
|
||||
1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
|
||||
1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
|
||||
1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
|
||||
1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403
|
||||
1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
|
||||
1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
|
||||
1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151
|
||||
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
|
||||
Loop time of 1.48207 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.262188 (17.6907)
|
||||
Neigh time (%) = 0.00443518 (0.299256)
|
||||
Comm time (%) = 0.704064 (47.5055)
|
||||
Outpt time (%) = 0.0561122 (3.78607)
|
||||
Other time (%) = 0.45527 (30.7185)
|
||||
|
||||
Nlocal: 100 ave 114 max 89 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Nghost: 143.75 ave 150 max 134 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 724.75 ave 888 max 603 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2899
|
||||
Ave neighs/atom = 7.2475
|
||||
Neighbor list builds = 116
|
||||
Dangerous builds = 66
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.56108 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
|
||||
2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788
|
||||
2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788
|
||||
2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788
|
||||
2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788
|
||||
2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788
|
||||
2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788
|
||||
2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788
|
||||
2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788
|
||||
2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788
|
||||
3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788
|
||||
3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788
|
||||
3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788
|
||||
3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788
|
||||
3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788
|
||||
3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788
|
||||
3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788
|
||||
3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788
|
||||
3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788
|
||||
3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788
|
||||
4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788
|
||||
Loop time of 1.30075 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.334192 (25.6922)
|
||||
Neigh time (%) = 0.00251496 (0.193347)
|
||||
Comm time (%) = 0.706741 (54.3333)
|
||||
Outpt time (%) = 0.0571193 (4.39126)
|
||||
Other time (%) = 0.200183 (15.3898)
|
||||
|
||||
Nlocal: 100 ave 112 max 86 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Nghost: 152.5 ave 161 max 131 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 740.5 ave 888 max 623 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 2962
|
||||
Ave neighs/atom = 7.405
|
||||
Neighbor list builds = 46
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,141 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
38 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.24808 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1910653 0 2.391 0.04782 20000
|
||||
100 1.8095627 0 1.9746853 0.038390446 20574.757
|
||||
200 2.2122326 0 2.4140988 0.046564771 20737.556
|
||||
300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848
|
||||
400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123
|
||||
500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439
|
||||
600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119
|
||||
700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519
|
||||
800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721
|
||||
900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876
|
||||
1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341
|
||||
1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198
|
||||
1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266
|
||||
1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299
|
||||
1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676
|
||||
1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927
|
||||
1600 1.8804439 -3.403727 -1.4501073 0.71137234 1048.0854
|
||||
1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363
|
||||
1800 1.9209703 -3.4235716 -1.425094 0.66306974 1116.0986
|
||||
1900 2.0782358 -3.4434636 -1.2999904 0.85753296 1123.1083
|
||||
2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104
|
||||
Loop time of 1.34096 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.998966 (74.4963)
|
||||
Neigh time (%) = 0.0142684 (1.06404)
|
||||
Comm time (%) = 0.0232384 (1.73297)
|
||||
Outpt time (%) = 0.0350761 (2.61574)
|
||||
Other time (%) = 0.269413 (20.091)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 289 ave 289 max 289 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2982 ave 2982 max 2982 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2982
|
||||
Ave neighs/atom = 7.455
|
||||
Neighbor list builds = 117
|
||||
Dangerous builds = 68
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.24907 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104
|
||||
2100 1.9392734 -3.4624792 -1.4465536 0.55728534 1122.0104
|
||||
2200 1.9484372 -3.4756538 -1.4300779 0.85520705 1122.0104
|
||||
2300 1.9932144 -3.5292307 -1.4614194 1.0101492 1122.0104
|
||||
2400 1.9870773 -3.5233349 -1.4623489 0.84050703 1122.0104
|
||||
2500 2.008909 -3.5472136 -1.4365552 0.62243452 1122.0104
|
||||
2600 1.9248384 -3.4544998 -1.4277814 0.62904921 1122.0104
|
||||
2700 1.9676982 -3.5014783 -1.4163428 0.93455061 1122.0104
|
||||
2800 1.9634201 -3.4965253 -1.4437866 0.60426251 1122.0104
|
||||
2900 1.8942982 -3.4183082 -1.4610915 0.96307431 1122.0104
|
||||
3000 1.9507023 -3.4763696 -1.4868716 0.66418626 1122.0104
|
||||
3100 1.9692369 -3.4976199 -1.4313664 0.52025108 1122.0104
|
||||
3200 1.9061527 -3.4236291 -1.4320272 0.21933983 1122.0104
|
||||
3300 1.8522206 -3.3654471 -1.4250894 0.68162268 1122.0104
|
||||
3400 1.8435473 -3.3579876 -1.4294877 0.53218256 1122.0104
|
||||
3500 1.8652812 -3.3822322 -1.4306304 0.64363163 1122.0104
|
||||
3600 1.906713 -3.4263208 -1.4368148 0.34955899 1122.0104
|
||||
3700 1.8921623 -3.4096991 -1.4272177 0.49670614 1122.0104
|
||||
3800 1.8440869 -3.358654 -1.4404377 0.66324137 1122.0104
|
||||
3900 1.8658234 -3.3813354 -1.4486617 0.65460693 1122.0104
|
||||
4000 1.7952836 -3.3059557 -1.4696545 0.61997638 1122.0104
|
||||
Loop time of 1.50554 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.22338 (81.2585)
|
||||
Neigh time (%) = 0.0090003 (0.597811)
|
||||
Comm time (%) = 0.0273209 (1.81468)
|
||||
Outpt time (%) = 0.0354002 (2.35132)
|
||||
Other time (%) = 0.210441 (13.9777)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 252 ave 252 max 252 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2979 ave 2979 max 2979 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2979
|
||||
Ave neighs/atom = 7.4475
|
||||
Neighbor list builds = 47
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,141 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
38 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.21653 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1910653 0 2.391 0.04782 20000
|
||||
100 1.8095627 0 1.9746853 0.038390446 20574.757
|
||||
200 2.2122326 0 2.4140988 0.046564771 20737.556
|
||||
300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848
|
||||
400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123
|
||||
500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439
|
||||
600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119
|
||||
700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519
|
||||
800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721
|
||||
900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876
|
||||
1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341
|
||||
1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198
|
||||
1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266
|
||||
1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299
|
||||
1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676
|
||||
1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927
|
||||
1600 1.8804439 -3.403727 -1.4501073 0.71137235 1048.0854
|
||||
1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363
|
||||
1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986
|
||||
1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083
|
||||
2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
|
||||
Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.268236 (18.2338)
|
||||
Neigh time (%) = 0.00441265 (0.299958)
|
||||
Comm time (%) = 0.695434 (47.2734)
|
||||
Outpt time (%) = 0.0549261 (3.7337)
|
||||
Other time (%) = 0.448082 (30.4592)
|
||||
|
||||
Nlocal: 100 ave 108 max 82 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
Nghost: 146.25 ave 154 max 139 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Neighs: 745.5 ave 843 max 560 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
|
||||
Total # of neighbors = 2982
|
||||
Ave neighs/atom = 7.455
|
||||
Neighbor list builds = 117
|
||||
Dangerous builds = 68
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.21749 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104
|
||||
2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104
|
||||
2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104
|
||||
2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104
|
||||
2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104
|
||||
2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104
|
||||
2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104
|
||||
2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104
|
||||
2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104
|
||||
2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104
|
||||
3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104
|
||||
3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104
|
||||
3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104
|
||||
3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104
|
||||
3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104
|
||||
3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104
|
||||
3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104
|
||||
3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104
|
||||
3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104
|
||||
3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104
|
||||
4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104
|
||||
Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.335973 (26.8483)
|
||||
Neigh time (%) = 0.00260264 (0.207982)
|
||||
Comm time (%) = 0.674996 (53.9404)
|
||||
Outpt time (%) = 0.055564 (4.44024)
|
||||
Other time (%) = 0.182239 (14.5631)
|
||||
|
||||
Nlocal: 100 ave 115 max 76 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 142.5 ave 157 max 133 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 736.75 ave 891 max 512 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2947
|
||||
Ave neighs/atom = 7.3675
|
||||
Neighbor list builds = 47
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,147 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
38 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
pair_style resquared 4.0
|
||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk
|
||||
|
||||
dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.24808 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1910653 0 2.391 0.04782 20000
|
||||
100 1.8095627 0 1.9746853 0.038390446 20574.757
|
||||
200 2.2122326 0 2.4140988 0.046564771 20737.556
|
||||
300 1.9063376 -5.7129771e-07 2.0802903 0.044572407 18668.848
|
||||
400 2.1443027 -4.1525764e-05 2.3399288 0.067177103 13932.17
|
||||
500 1.9935737 0.020739237 2.1709918 0.11614411 8676.7091
|
||||
600 2.0758546 0.14241195 2.2377541 0.42402912 4825.6843
|
||||
700 2.0126007 0.13606636 2.1889045 0.70828423 2838.8217
|
||||
800 1.6462918 0.2046157 1.8512218 1.2376454 1892.2685
|
||||
900 2.190847 0.30083633 2.5138928 2.2184314 1514.3405
|
||||
1000 1.3598624 0.091198957 1.4911943 0.88175797 1539.8707
|
||||
1100 2.8445227 0.11328079 3.0592352 1.2795802 1730.3911
|
||||
1200 1.3382362 0.040390813 1.4257646 0.42380767 2154.7415
|
||||
1300 2.7512047 0.077319995 2.9113574 0.65020381 2663.8909
|
||||
1400 1.5020205 0.036823371 1.5702929 0.29246763 3222.4577
|
||||
1500 2.3675283 0.038543836 2.4356404 0.40520771 3466.977
|
||||
1600 1.7835072 0.093405966 1.9051993 0.45990301 3303.3659
|
||||
1700 1.9533673 0.12927983 2.1439979 0.65856182 2800.1559
|
||||
1800 2.1374757 0.13952435 2.3364613 0.88232342 2276.3173
|
||||
1900 1.5819658 0.19418472 1.784052 1.1003878 1899.366
|
||||
2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
|
||||
Loop time of 2.19601 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.87699 (85.4727)
|
||||
Neigh time (%) = 0.0140491 (0.639752)
|
||||
Comm time (%) = 0.015686 (0.714296)
|
||||
Outpt time (%) = 0.0341499 (1.55508)
|
||||
Other time (%) = 0.255136 (11.6181)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 197 ave 197 max 197 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1817 ave 1817 max 1817 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1817
|
||||
Ave neighs/atom = 4.5425
|
||||
Neighbor list builds = 152
|
||||
Dangerous builds = 83
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.24907 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
|
||||
2100 2.4704706 0.20979826 2.8181123 1.5528216 1686.1093
|
||||
2200 2.4870518 0.19166309 2.8234014 1.5033296 1686.1093
|
||||
2300 2.4979294 0.17991997 2.8150474 1.4820467 1686.1093
|
||||
2400 2.4528898 0.22907402 2.8177607 1.6359713 1686.1093
|
||||
2500 2.4736478 0.20644427 2.8205459 1.5542491 1686.1093
|
||||
2600 2.4459311 0.23690159 2.7285446 1.7818242 1686.1093
|
||||
2700 2.5049454 0.17219678 2.7322165 1.4206231 1686.1093
|
||||
2800 2.4375688 0.2457243 2.7808663 1.7703798 1686.1093
|
||||
2900 2.4809391 0.19837454 2.7666384 1.5039555 1686.1093
|
||||
3000 2.4057445 0.28017977 2.8000918 2.0077193 1686.1093
|
||||
3100 2.501681 0.175622 2.7685873 1.5086241 1686.1093
|
||||
3200 2.5137428 0.16265329 2.7993588 1.4172503 1686.1093
|
||||
3300 2.4554425 0.22611273 2.8045787 1.701504 1686.1093
|
||||
3400 2.4748543 0.20510794 2.8207304 1.6366181 1686.1093
|
||||
3500 2.4759985 0.20389249 2.8002404 1.6521669 1686.1093
|
||||
3600 2.4758346 0.20403353 2.7711828 1.5710022 1686.1093
|
||||
3700 2.4787227 0.20086917 2.770613 1.5403745 1686.1093
|
||||
3800 2.446548 0.23584146 2.7262009 1.6718807 1686.1093
|
||||
3900 2.4748471 0.20500365 2.7587198 1.5545469 1686.1093
|
||||
4000 2.4462716 0.23631996 2.8256605 1.7138586 1686.1093
|
||||
Loop time of 3.82609 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 3.55299 (92.8621)
|
||||
Neigh time (%) = 0.00729918 (0.190774)
|
||||
Comm time (%) = 0.0212815 (0.556221)
|
||||
Outpt time (%) = 0.0343854 (0.89871)
|
||||
Other time (%) = 0.210135 (5.49216)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1802 ave 1802 max 1802 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1802
|
||||
Ave neighs/atom = 4.505
|
||||
Neighbor list builds = 55
|
||||
Dangerous builds = 0
|
||||
@ -1,147 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
38 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
pair_style resquared 4.0
|
||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk
|
||||
|
||||
dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.21653 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.1910653 0 2.391 0.04782 20000
|
||||
100 1.8095627 0 1.9746853 0.038390446 20574.757
|
||||
200 2.2122326 0 2.4140988 0.046564771 20737.556
|
||||
300 1.9063376 -5.7129771e-07 2.0802903 0.044572407 18668.848
|
||||
400 2.1443027 -4.1525764e-05 2.3399288 0.067177103 13932.17
|
||||
500 1.9935737 0.020739237 2.1709918 0.11614411 8676.7091
|
||||
600 2.0758546 0.14241195 2.2377541 0.42402912 4825.6843
|
||||
700 2.0126007 0.13606636 2.1889045 0.70828423 2838.8217
|
||||
800 1.6462918 0.2046157 1.8512218 1.2376454 1892.2685
|
||||
900 2.190847 0.30083633 2.5138928 2.2184314 1514.3405
|
||||
1000 1.3598624 0.091198957 1.4911943 0.88175797 1539.8707
|
||||
1100 2.8445227 0.11328079 3.0592352 1.2795802 1730.3911
|
||||
1200 1.3382362 0.040390813 1.4257646 0.42380767 2154.7415
|
||||
1300 2.7512047 0.077319995 2.9113574 0.65020381 2663.8909
|
||||
1400 1.5020205 0.036823371 1.5702929 0.29246763 3222.4577
|
||||
1500 2.3675283 0.038543836 2.4356404 0.40520771 3466.977
|
||||
1600 1.7835072 0.093405966 1.9051993 0.45990301 3303.3659
|
||||
1700 1.9533673 0.12927983 2.1439979 0.65856182 2800.1559
|
||||
1800 2.1374757 0.13952435 2.3364613 0.88232342 2276.3173
|
||||
1900 1.5819658 0.19418472 1.784052 1.1003878 1899.366
|
||||
2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
|
||||
Loop time of 1.82386 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.505425 (27.7118)
|
||||
Neigh time (%) = 0.00490487 (0.268927)
|
||||
Comm time (%) = 0.801568 (43.9489)
|
||||
Outpt time (%) = 0.0571777 (3.13498)
|
||||
Other time (%) = 0.454788 (24.9354)
|
||||
|
||||
Nlocal: 100 ave 110 max 93 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Nghost: 109.25 ave 112 max 102 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 454.25 ave 500 max 436 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1817
|
||||
Ave neighs/atom = 4.5425
|
||||
Neighbor list builds = 152
|
||||
Dangerous builds = 83
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.21749 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093
|
||||
2100 2.4704706 0.20979826 2.8181123 1.5528216 1686.1093
|
||||
2200 2.4870518 0.19166309 2.8234014 1.5033296 1686.1093
|
||||
2300 2.4979294 0.17991997 2.8150474 1.4820467 1686.1093
|
||||
2400 2.4528898 0.22907402 2.8177607 1.6359713 1686.1093
|
||||
2500 2.4736478 0.20644425 2.8205459 1.554249 1686.1093
|
||||
2600 2.4459311 0.23690157 2.7285446 1.7818242 1686.1093
|
||||
2700 2.5049455 0.17219675 2.7322165 1.420623 1686.1093
|
||||
2800 2.4375688 0.24572427 2.7808663 1.7703797 1686.1093
|
||||
2900 2.4809392 0.19837443 2.7666384 1.503955 1686.1093
|
||||
3000 2.4057443 0.28017993 2.8000919 2.0077203 1686.1093
|
||||
3100 2.5016814 0.17562158 2.7685872 1.5086217 1686.1093
|
||||
3200 2.5137429 0.16265319 2.7993589 1.41725 1686.1093
|
||||
3300 2.4554427 0.22611244 2.8045792 1.7015029 1686.1093
|
||||
3400 2.4748517 0.20511081 2.8207301 1.6366328 1686.1093
|
||||
3500 2.4760054 0.20388481 2.8002348 1.6521255 1686.1093
|
||||
3600 2.475846 0.20402109 2.7711827 1.5709354 1686.1093
|
||||
3700 2.4787517 0.20083747 2.7705896 1.5401804 1686.1093
|
||||
3800 2.4465961 0.23578893 2.7261788 1.6715972 1686.1093
|
||||
3900 2.474922 0.20492158 2.758706 1.5538029 1686.1093
|
||||
4000 2.4461703 0.23642775 2.8255095 1.7141916 1686.1093
|
||||
Loop time of 2.04081 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.93536 (45.8329)
|
||||
Neigh time (%) = 0.00250566 (0.122778)
|
||||
Comm time (%) = 0.843584 (41.3358)
|
||||
Outpt time (%) = 0.0581496 (2.84934)
|
||||
Other time (%) = 0.201209 (9.85927)
|
||||
|
||||
Nlocal: 100 ave 106 max 91 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 112.5 ave 115 max 109 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 450.5 ave 512 max 374 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1802
|
||||
Ave neighs/atom = 4.505
|
||||
Neighbor list builds = 55
|
||||
Dangerous builds = 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
@ -78,7 +78,7 @@ thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 50 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.34193 Mbytes
|
||||
Memory usage per processor = 1.68525 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71071429 0.5223703 571.43371
|
||||
500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371
|
||||
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371
|
||||
9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371
|
||||
10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371
|
||||
Loop time of 0.579347 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.571892 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.214588 (37.0396)
|
||||
Neigh time (%) = 0.066819 (11.5335)
|
||||
Comm time (%) = 0.0185862 (3.20812)
|
||||
Outpt time (%) = 0.117843 (20.3407)
|
||||
Other time (%) = 0.161511 (27.8781)
|
||||
Pair time (%) = 0.211723 (37.0215)
|
||||
Neigh time (%) = 0.0664635 (11.6217)
|
||||
Comm time (%) = 0.0170681 (2.98451)
|
||||
Outpt time (%) = 0.118025 (20.6376)
|
||||
Other time (%) = 0.158613 (27.7347)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
@ -78,7 +78,7 @@ thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 50 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.33382 Mbytes
|
||||
Memory usage per processor = 1.67714 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71071429 0.5223703 571.43371
|
||||
500 1.0967867 -0.3465085 0 0.43299345 3.2514265 571.43371
|
||||
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
9000 1 -0.44198063 0 0.26873366 2.5250617 571.43371
|
||||
9500 1.0263815 -0.43395816 0 0.29550586 2.5922753 571.43371
|
||||
10000 1 -0.47197889 0 0.23873539 2.4144186 571.43371
|
||||
Loop time of 3.80719 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 4.11115 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0669479 (1.75846)
|
||||
Neigh time (%) = 0.0220439 (0.579009)
|
||||
Comm time (%) = 2.96294 (77.825)
|
||||
Outpt time (%) = 0.160523 (4.21632)
|
||||
Other time (%) = 0.594731 (15.6213)
|
||||
Pair time (%) = 0.0713452 (1.73541)
|
||||
Neigh time (%) = 0.0230771 (0.561329)
|
||||
Comm time (%) = 3.20043 (77.8475)
|
||||
Outpt time (%) = 0.163546 (3.9781)
|
||||
Other time (%) = 0.652753 (15.8776)
|
||||
|
||||
Nlocal: 105 ave 116 max 95 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
@ -78,7 +78,7 @@ thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 25 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.34193 Mbytes
|
||||
Memory usage per processor = 1.68525 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71071429 0.5223703 571.43371
|
||||
500 1.1036177 -0.37435595 0 0.4100009 2.5048411 575.42182
|
||||
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
9000 1 -0.72064639 0 -0.0099321068 2.2778589 504.4823
|
||||
9500 1.2309735 -0.77916374 0 0.095706684 2.3907829 498.66444
|
||||
10000 1 -0.7626132 0 -0.051898912 2.4826365 501.23793
|
||||
Loop time of 0.723683 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.716502 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.235178 (32.4974)
|
||||
Neigh time (%) = 0.0384169 (5.30852)
|
||||
Comm time (%) = 0.0161228 (2.22788)
|
||||
Outpt time (%) = 0.238223 (32.9181)
|
||||
Other time (%) = 0.195742 (27.0481)
|
||||
Pair time (%) = 0.234028 (32.6626)
|
||||
Neigh time (%) = 0.0383184 (5.34798)
|
||||
Comm time (%) = 0.0147507 (2.05871)
|
||||
Outpt time (%) = 0.235236 (32.8312)
|
||||
Other time (%) = 0.194169 (27.0996)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
@ -78,7 +78,7 @@ thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 25 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.33382 Mbytes
|
||||
Memory usage per processor = 1.67714 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71071429 0.5223703 571.43371
|
||||
500 1.0778761 -0.35048279 0 0.41557918 2.7734524 574.92238
|
||||
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
9000 1 -0.72281872 0 -0.012104437 2.4807895 504.20901
|
||||
9500 1.2301783 -0.74960296 0 0.1247023 2.4156775 505.4057
|
||||
10000 1 -0.76295913 0 -0.05224484 2.3054863 506.85774
|
||||
Loop time of 4.92595 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 5.06933 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0711665 (1.44473)
|
||||
Neigh time (%) = 0.0116335 (0.236168)
|
||||
Comm time (%) = 3.0335 (61.582)
|
||||
Outpt time (%) = 0.295245 (5.99366)
|
||||
Other time (%) = 1.51441 (30.7435)
|
||||
Pair time (%) = 0.078612 (1.55074)
|
||||
Neigh time (%) = 0.0138444 (0.2731)
|
||||
Comm time (%) = 3.1048 (61.2466)
|
||||
Outpt time (%) = 0.311994 (6.15453)
|
||||
Other time (%) = 1.56009 (30.775)
|
||||
|
||||
Nlocal: 105 ave 106 max 104 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
@ -96,7 +96,7 @@ thermo_modify temp new
|
||||
|
||||
dump 1 all atom 500 dump.friction
|
||||
run 20000
|
||||
Memory usage per processor = 1.43021 Mbytes
|
||||
Memory usage per processor = 1.73539 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558
|
||||
1000 0.085622556 -3.0583969 0 -3.0231098 0.033995503 2444.4558
|
||||
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
18000 0.11274493 -3.0471847 0 -3.0007199 -0.31516775 2444.4558
|
||||
19000 0.1058703 -3.0463493 0 -3.0027177 -0.28413841 2444.4558
|
||||
20000 0.11224126 -3.0475136 0 -3.0012564 -0.24520009 2444.4558
|
||||
Loop time of 10.9435 on 1 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 10.8085 on 1 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 9.13253 (83.4518)
|
||||
Neigh time (%) = 0.468465 (4.28076)
|
||||
Comm time (%) = 0.069983 (0.639495)
|
||||
Outpt time (%) = 0.096806 (0.8846)
|
||||
Other time (%) = 1.1757 (10.7433)
|
||||
Pair time (%) = 9.04044 (83.642)
|
||||
Neigh time (%) = 0.445875 (4.12523)
|
||||
Comm time (%) = 0.0687661 (0.636223)
|
||||
Outpt time (%) = 0.096189 (0.889939)
|
||||
Other time (%) = 1.15723 (10.7067)
|
||||
|
||||
Nlocal: 1724 ave 1724 max 1724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
@ -96,7 +96,7 @@ thermo_modify temp new
|
||||
|
||||
dump 1 all atom 500 dump.friction
|
||||
run 20000
|
||||
Memory usage per processor = 1.34804 Mbytes
|
||||
Memory usage per processor = 1.69136 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558
|
||||
1000 0.08936608 -3.060858 0 -3.0240282 0.015747058 2444.4558
|
||||
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
18000 0.11157946 -3.0516854 0 -3.005701 -0.3165345 2444.4558
|
||||
19000 0.11408792 -3.0522616 0 -3.0052433 -0.39019198 2444.4558
|
||||
20000 0.10714842 -3.0629068 0 -3.0187485 -0.2392859 2444.4558
|
||||
Loop time of 10.3142 on 4 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 11.275 on 4 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 2.46177 (23.8678)
|
||||
Neigh time (%) = 0.124136 (1.20355)
|
||||
Comm time (%) = 6.03646 (58.5258)
|
||||
Outpt time (%) = 0.108821 (1.05506)
|
||||
Other time (%) = 1.58299 (15.3477)
|
||||
Pair time (%) = 2.6525 (23.5254)
|
||||
Neigh time (%) = 0.125193 (1.11036)
|
||||
Comm time (%) = 6.57651 (58.328)
|
||||
Outpt time (%) = 0.108834 (0.965266)
|
||||
Other time (%) = 1.81201 (16.071)
|
||||
|
||||
Nlocal: 431 ave 483 max 383 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
@ -58,7 +58,7 @@ thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.33768 Mbytes
|
||||
Memory usage per processor = 1.681 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898
|
||||
1000 0.11979027 -3.0878285 0 -2.9855789 -0.037115753 440.68307
|
||||
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
28000 0.12607822 -3.018653 0 -2.9110362 0.80288611 478.81533
|
||||
29000 0.11485475 -3.0026613 0 -2.9046245 1.0162131 478.56821
|
||||
30000 0.11957018 -3.007796 0 -2.9057344 1.1519595 473.32666
|
||||
Loop time of 4.40172 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.36496 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.40278 (77.3056)
|
||||
Neigh time (%) = 0.0965893 (2.19435)
|
||||
Comm time (%) = 0.0583093 (1.32469)
|
||||
Outpt time (%) = 0.0718784 (1.63296)
|
||||
Other time (%) = 0.772166 (17.5424)
|
||||
Pair time (%) = 3.38296 (77.5027)
|
||||
Neigh time (%) = 0.0948896 (2.17389)
|
||||
Comm time (%) = 0.055548 (1.27259)
|
||||
Outpt time (%) = 0.071348 (1.63456)
|
||||
Other time (%) = 0.760214 (17.4163)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -115,7 +115,7 @@ Dangerous builds = 0
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.33785 Mbytes
|
||||
Memory usage per processor = 1.68117 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.11957018 -3.007796 0 -2.9057344 1.1538424 472.55425
|
||||
31000 0.10960776 -3.0320499 0 -2.9384919 -0.1111492 475.04939
|
||||
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
58000 0.12467619 -3.0788817 0 -2.9724617 -0.25977738 463.35348
|
||||
59000 0.1143898 -3.0802997 0 -2.9826599 -0.36709007 463.95776
|
||||
60000 0.11996036 -3.0850555 0 -2.9826607 -0.43924518 465.21821
|
||||
Loop time of 4.07843 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.03837 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.36245 (82.4448)
|
||||
Neigh time (%) = 0.0977137 (2.39587)
|
||||
Comm time (%) = 0.0594909 (1.45867)
|
||||
Outpt time (%) = 0.0712936 (1.74807)
|
||||
Other time (%) = 0.487476 (11.9525)
|
||||
Pair time (%) = 3.33861 (82.6721)
|
||||
Neigh time (%) = 0.0961225 (2.38023)
|
||||
Comm time (%) = 0.0559936 (1.38654)
|
||||
Outpt time (%) = 0.071291 (1.76534)
|
||||
Other time (%) = 0.476356 (11.7957)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
@ -58,7 +58,7 @@ thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.3325 Mbytes
|
||||
Memory usage per processor = 1.67582 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898
|
||||
1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683
|
||||
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985
|
||||
29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784
|
||||
30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846
|
||||
Loop time of 11.5024 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 14.6334 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.02594 (8.91932)
|
||||
Neigh time (%) = 0.028943 (0.251626)
|
||||
Comm time (%) = 8.13088 (70.6885)
|
||||
Outpt time (%) = 0.108844 (0.94627)
|
||||
Other time (%) = 2.2078 (19.1943)
|
||||
Pair time (%) = 1.07639 (7.3557)
|
||||
Neigh time (%) = 0.0313419 (0.214181)
|
||||
Comm time (%) = 10.5831 (72.3219)
|
||||
Outpt time (%) = 0.117674 (0.804145)
|
||||
Other time (%) = 2.82484 (19.3041)
|
||||
|
||||
Nlocal: 105 ave 123 max 86 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
@ -115,7 +115,7 @@ Dangerous builds = 0
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.33309 Mbytes
|
||||
Memory usage per processor = 1.67641 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072
|
||||
31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974
|
||||
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704
|
||||
59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377
|
||||
60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337
|
||||
Loop time of 11.2911 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 14.8577 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.01793 (9.0153)
|
||||
Neigh time (%) = 0.0287947 (0.255022)
|
||||
Comm time (%) = 8.15907 (72.2612)
|
||||
Outpt time (%) = 0.108452 (0.960512)
|
||||
Other time (%) = 1.97684 (17.508)
|
||||
Pair time (%) = 1.05365 (7.09162)
|
||||
Neigh time (%) = 0.0316316 (0.212898)
|
||||
Comm time (%) = 10.8588 (73.0857)
|
||||
Outpt time (%) = 0.117559 (0.791232)
|
||||
Other time (%) = 2.796 (18.8186)
|
||||
|
||||
Nlocal: 105 ave 121 max 84 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79544 Mbytes
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368
|
||||
20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
|
||||
30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
|
||||
38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
|
||||
Loop time of 0.02826 on 1 procs for 38 steps with 420 atoms
|
||||
Loop time of 0.0332251 on 1 procs for 38 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
|
||||
@ -68,11 +68,11 @@ Minimization stats:
|
||||
Iterations = 38
|
||||
Force evaluations = 148
|
||||
|
||||
Pair time (%) = 0.022397 (79.2535)
|
||||
Neigh time (%) = 0.000317097 (1.12207)
|
||||
Comm time (%) = 0.000261545 (0.925496)
|
||||
Outpt time (%) = 0.00220203 (7.79205)
|
||||
Other time (%) = 0.00308228 (10.9069)
|
||||
Pair time (%) = 0.0271435 (81.6958)
|
||||
Neigh time (%) = 0.00029707 (0.894113)
|
||||
Comm time (%) = 0.000262022 (0.788628)
|
||||
Outpt time (%) = 0.00231719 (6.97422)
|
||||
Other time (%) = 0.0032053 (9.64723)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -89,7 +89,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79544 Mbytes
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
|
||||
40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
|
||||
@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
|
||||
100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
|
||||
103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
|
||||
Loop time of 0.044503 on 1 procs for 65 steps with 420 atoms
|
||||
Loop time of 0.0514102 on 1 procs for 65 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
|
||||
@ -109,11 +109,11 @@ Minimization stats:
|
||||
Iterations = 65
|
||||
Force evaluations = 211
|
||||
|
||||
Pair time (%) = 0.0318415 (71.5492)
|
||||
Neigh time (%) = 0.000791788 (1.77918)
|
||||
Comm time (%) = 0.000384092 (0.863071)
|
||||
Outpt time (%) = 0.00519609 (11.6758)
|
||||
Other time (%) = 0.00628948 (14.1327)
|
||||
Pair time (%) = 0.0386546 (75.1885)
|
||||
Neigh time (%) = 0.000748396 (1.45573)
|
||||
Comm time (%) = 0.000388145 (0.754997)
|
||||
Outpt time (%) = 0.0052855 (10.281)
|
||||
Other time (%) = 0.00633359 (12.3197)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -130,7 +130,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79544 Mbytes
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
|
||||
110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
|
||||
@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
|
||||
180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
|
||||
186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
|
||||
Loop time of 0.058598 on 1 procs for 83 steps with 420 atoms
|
||||
Loop time of 0.0678358 on 1 procs for 83 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
|
||||
@ -151,11 +151,11 @@ Minimization stats:
|
||||
Iterations = 83
|
||||
Force evaluations = 279
|
||||
|
||||
Pair time (%) = 0.0423591 (72.2876)
|
||||
Neigh time (%) = 0.00171804 (2.93191)
|
||||
Comm time (%) = 0.000575542 (0.982187)
|
||||
Outpt time (%) = 0.0058341 (9.95614)
|
||||
Other time (%) = 0.00811124 (13.8422)
|
||||
Pair time (%) = 0.0514042 (75.7774)
|
||||
Neigh time (%) = 0.00167418 (2.46798)
|
||||
Comm time (%) = 0.000550032 (0.810828)
|
||||
Outpt time (%) = 0.00602508 (8.88185)
|
||||
Other time (%) = 0.00818229 (12.0619)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -172,7 +172,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79544 Mbytes
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
|
||||
190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
|
||||
@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
|
||||
340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
|
||||
350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
|
||||
Loop time of 0.122363 on 1 procs for 164 steps with 420 atoms
|
||||
Loop time of 0.141067 on 1 procs for 164 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
|
||||
@ -201,11 +201,11 @@ Minimization stats:
|
||||
Iterations = 164
|
||||
Force evaluations = 579
|
||||
|
||||
Pair time (%) = 0.0892596 (72.9467)
|
||||
Neigh time (%) = 0.00406837 (3.32484)
|
||||
Comm time (%) = 0.00120473 (0.984555)
|
||||
Outpt time (%) = 0.0118067 (9.64895)
|
||||
Other time (%) = 0.0160234 (13.095)
|
||||
Pair time (%) = 0.107919 (76.5017)
|
||||
Neigh time (%) = 0.00395179 (2.80135)
|
||||
Comm time (%) = 0.00117111 (0.830181)
|
||||
Outpt time (%) = 0.0119934 (8.50192)
|
||||
Other time (%) = 0.016032 (11.3648)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -222,7 +222,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79544 Mbytes
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
|
||||
360 0 -2.335093 0 -1.5707757 7.5510257 457.43998
|
||||
@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
610 0 -3.047406 0 -3.0381862 1.4944371 489.9176
|
||||
620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806
|
||||
625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747
|
||||
Loop time of 0.210036 on 1 procs for 275 steps with 420 atoms
|
||||
Loop time of 0.242592 on 1 procs for 275 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = 6.97668 -3.04203 -3.04239
|
||||
@ -262,11 +262,11 @@ Minimization stats:
|
||||
Iterations = 275
|
||||
Force evaluations = 1002
|
||||
|
||||
Pair time (%) = 0.153758 (73.2053)
|
||||
Neigh time (%) = 0.00713706 (3.39802)
|
||||
Comm time (%) = 0.00219703 (1.04602)
|
||||
Outpt time (%) = 0.019803 (9.4284)
|
||||
Other time (%) = 0.0271413 (12.9222)
|
||||
Pair time (%) = 0.185928 (76.6423)
|
||||
Neigh time (%) = 0.0070498 (2.90603)
|
||||
Comm time (%) = 0.00214314 (0.883435)
|
||||
Outpt time (%) = 0.0202661 (8.35396)
|
||||
Other time (%) = 0.027205 (11.2143)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -283,7 +283,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79553 Mbytes
|
||||
Memory usage per processor = 2.13885 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304
|
||||
630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959
|
||||
@ -299,7 +299,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967
|
||||
740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967
|
||||
743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967
|
||||
Loop time of 0.082577 on 1 procs for 118 steps with 420 atoms
|
||||
Loop time of 0.0952809 on 1 procs for 118 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.64988 -2.98769 -2.98769
|
||||
@ -308,11 +308,11 @@ Minimization stats:
|
||||
Iterations = 118
|
||||
Force evaluations = 392
|
||||
|
||||
Pair time (%) = 0.0599332 (72.5786)
|
||||
Neigh time (%) = 0.00177789 (2.15301)
|
||||
Comm time (%) = 0.00079608 (0.964045)
|
||||
Outpt time (%) = 0.00881863 (10.6793)
|
||||
Other time (%) = 0.0112512 (13.6251)
|
||||
Pair time (%) = 0.072511 (76.1023)
|
||||
Neigh time (%) = 0.0017426 (1.82891)
|
||||
Comm time (%) = 0.000789404 (0.828502)
|
||||
Outpt time (%) = 0.00900126 (9.44707)
|
||||
Other time (%) = 0.0112367 (11.7932)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -329,7 +329,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79553 Mbytes
|
||||
Memory usage per processor = 2.13885 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405
|
||||
750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459
|
||||
@ -354,7 +354,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
940 0 -3.0750618 0 -3.066135 1.3077775 516.24534
|
||||
950 0 -3.075108 0 -3.066207 1.3119176 516.24534
|
||||
953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534
|
||||
Loop time of 0.157222 on 1 procs for 210 steps with 420 atoms
|
||||
Loop time of 0.181291 on 1 procs for 210 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.40966 -3.06621 -3.06621
|
||||
@ -363,11 +363,11 @@ Minimization stats:
|
||||
Iterations = 210
|
||||
Force evaluations = 750
|
||||
|
||||
Pair time (%) = 0.113847 (72.4119)
|
||||
Neigh time (%) = 0.00553775 (3.52225)
|
||||
Comm time (%) = 0.00167227 (1.06363)
|
||||
Outpt time (%) = 0.0154352 (9.81747)
|
||||
Other time (%) = 0.0207293 (13.1847)
|
||||
Pair time (%) = 0.13778 (75.9992)
|
||||
Neigh time (%) = 0.00535512 (2.95388)
|
||||
Comm time (%) = 0.00162768 (0.897829)
|
||||
Outpt time (%) = 0.0157762 (8.70211)
|
||||
Other time (%) = 0.0207524 (11.447)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79026 Mbytes
|
||||
Memory usage per processor = 2.13359 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368
|
||||
20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
|
||||
30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
|
||||
38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
|
||||
Loop time of 0.094756 on 4 procs for 38 steps with 420 atoms
|
||||
Loop time of 0.116816 on 4 procs for 38 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
|
||||
@ -68,11 +68,11 @@ Minimization stats:
|
||||
Iterations = 38
|
||||
Force evaluations = 148
|
||||
|
||||
Pair time (%) = 0.00653839 (6.90024)
|
||||
Neigh time (%) = 0.000114501 (0.120837)
|
||||
Comm time (%) = 0.0441855 (46.6308)
|
||||
Outpt time (%) = 0.00459665 (4.85104)
|
||||
Other time (%) = 0.0393209 (41.497)
|
||||
Pair time (%) = 0.00820065 (7.02014)
|
||||
Neigh time (%) = 9.92417e-05 (0.0849556)
|
||||
Comm time (%) = 0.052792 (45.1924)
|
||||
Outpt time (%) = 0.00496787 (4.25273)
|
||||
Other time (%) = 0.0507563 (43.4498)
|
||||
|
||||
Nlocal: 105 ave 110 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
@ -89,7 +89,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79026 Mbytes
|
||||
Memory usage per processor = 2.13359 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
|
||||
40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
|
||||
@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
|
||||
100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
|
||||
103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
|
||||
Loop time of 0.153263 on 4 procs for 65 steps with 420 atoms
|
||||
Loop time of 0.196576 on 4 procs for 65 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
|
||||
@ -109,11 +109,11 @@ Minimization stats:
|
||||
Iterations = 65
|
||||
Force evaluations = 211
|
||||
|
||||
Pair time (%) = 0.00942087 (6.14687)
|
||||
Neigh time (%) = 0.000219643 (0.143311)
|
||||
Comm time (%) = 0.0622451 (40.6132)
|
||||
Outpt time (%) = 0.0109102 (7.11862)
|
||||
Other time (%) = 0.0704672 (45.978)
|
||||
Pair time (%) = 0.0115743 (5.88792)
|
||||
Neigh time (%) = 0.000268996 (0.13684)
|
||||
Comm time (%) = 0.0783743 (39.8696)
|
||||
Outpt time (%) = 0.0115461 (5.87361)
|
||||
Other time (%) = 0.0948128 (48.232)
|
||||
|
||||
Nlocal: 105 ave 112 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
@ -130,7 +130,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79034 Mbytes
|
||||
Memory usage per processor = 2.13366 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
|
||||
110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
|
||||
@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
|
||||
180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
|
||||
186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
|
||||
Loop time of 0.202414 on 4 procs for 83 steps with 420 atoms
|
||||
Loop time of 0.257513 on 4 procs for 83 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
|
||||
@ -151,11 +151,11 @@ Minimization stats:
|
||||
Iterations = 83
|
||||
Force evaluations = 279
|
||||
|
||||
Pair time (%) = 0.0123953 (6.12371)
|
||||
Neigh time (%) = 0.00048691 (0.240551)
|
||||
Comm time (%) = 0.0834513 (41.2279)
|
||||
Outpt time (%) = 0.0124102 (6.13107)
|
||||
Other time (%) = 0.0936707 (46.2767)
|
||||
Pair time (%) = 0.0152845 (5.93545)
|
||||
Neigh time (%) = 0.0005458 (0.211951)
|
||||
Comm time (%) = 0.105214 (40.8577)
|
||||
Outpt time (%) = 0.0132536 (5.14678)
|
||||
Other time (%) = 0.123215 (47.8481)
|
||||
|
||||
Nlocal: 105 ave 110 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
@ -172,7 +172,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79034 Mbytes
|
||||
Memory usage per processor = 2.13366 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
|
||||
190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
|
||||
@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
|
||||
340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
|
||||
350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
|
||||
Loop time of 0.391929 on 4 procs for 164 steps with 420 atoms
|
||||
Loop time of 0.532273 on 4 procs for 164 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
|
||||
@ -201,11 +201,11 @@ Minimization stats:
|
||||
Iterations = 164
|
||||
Force evaluations = 579
|
||||
|
||||
Pair time (%) = 0.0248877 (6.35006)
|
||||
Neigh time (%) = 0.00115705 (0.295218)
|
||||
Comm time (%) = 0.164186 (41.8918)
|
||||
Outpt time (%) = 0.0245425 (6.26196)
|
||||
Other time (%) = 0.177156 (45.201)
|
||||
Pair time (%) = 0.0322834 (6.06519)
|
||||
Neigh time (%) = 0.00126213 (0.23712)
|
||||
Comm time (%) = 0.218928 (41.1307)
|
||||
Outpt time (%) = 0.0269612 (5.0653)
|
||||
Other time (%) = 0.252839 (47.5017)
|
||||
|
||||
Nlocal: 105 ave 110 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
@ -222,7 +222,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79038 Mbytes
|
||||
Memory usage per processor = 2.1337 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
|
||||
360 0 -2.335093 0 -1.5707757 7.5510255 457.43998
|
||||
@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103
|
||||
620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302
|
||||
630 0 -3.049164 0 -3.0394832 1.4414188 492.07812
|
||||
Loop time of 0.674521 on 4 procs for 280 steps with 420 atoms
|
||||
Loop time of 0.908247 on 4 procs for 280 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = 6.97668 -3.03933 -3.03948
|
||||
@ -262,11 +262,11 @@ Minimization stats:
|
||||
Iterations = 280
|
||||
Force evaluations = 1001
|
||||
|
||||
Pair time (%) = 0.0431358 (6.39503)
|
||||
Neigh time (%) = 0.00209999 (0.311331)
|
||||
Comm time (%) = 0.280983 (41.6567)
|
||||
Outpt time (%) = 0.0425317 (6.30547)
|
||||
Other time (%) = 0.30577 (45.3314)
|
||||
Pair time (%) = 0.0553258 (6.0915)
|
||||
Neigh time (%) = 0.00230616 (0.253914)
|
||||
Comm time (%) = 0.37568 (41.3632)
|
||||
Outpt time (%) = 0.0444704 (4.89629)
|
||||
Other time (%) = 0.430465 (47.3951)
|
||||
|
||||
Nlocal: 105 ave 121 max 91 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
@ -283,7 +283,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79085 Mbytes
|
||||
Memory usage per processor = 2.13417 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
630 0 -3.049164 0 -2.6055395 1.4407137 492.31894
|
||||
640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219
|
||||
@ -301,7 +301,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
760 0 -3.0045102 0 -2.9884423 2.311861 488.51868
|
||||
770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868
|
||||
777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868
|
||||
Loop time of 0.344638 on 4 procs for 147 steps with 420 atoms
|
||||
Loop time of 0.455153 on 4 procs for 147 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.60554 -2.9886 -2.9886
|
||||
@ -310,11 +310,11 @@ Minimization stats:
|
||||
Iterations = 147
|
||||
Force evaluations = 497
|
||||
|
||||
Pair time (%) = 0.0215644 (6.25711)
|
||||
Neigh time (%) = 0.000649095 (0.188341)
|
||||
Comm time (%) = 0.137008 (39.7542)
|
||||
Outpt time (%) = 0.0195079 (5.66042)
|
||||
Other time (%) = 0.165909 (48.1399)
|
||||
Pair time (%) = 0.0273476 (6.00845)
|
||||
Neigh time (%) = 0.00065726 (0.144404)
|
||||
Comm time (%) = 0.185723 (40.8046)
|
||||
Outpt time (%) = 0.0233747 (5.13558)
|
||||
Other time (%) = 0.21805 (47.907)
|
||||
|
||||
Nlocal: 105 ave 121 max 88 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
@ -331,7 +331,7 @@ Dangerous builds = 0
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1000 1000
|
||||
Memory usage per processor = 1.79085 Mbytes
|
||||
Memory usage per processor = 2.13417 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
777 0 -3.0047746 0 -2.4275389 2.30245 488.58251
|
||||
780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313
|
||||
@ -356,7 +356,7 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446
|
||||
980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446
|
||||
985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446
|
||||
Loop time of 0.52644 on 4 procs for 208 steps with 420 atoms
|
||||
Loop time of 0.708511 on 4 procs for 208 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -2.42754 -3.06621 -3.06621
|
||||
@ -365,11 +365,11 @@ Minimization stats:
|
||||
Iterations = 208
|
||||
Force evaluations = 766
|
||||
|
||||
Pair time (%) = 0.032939 (6.25692)
|
||||
Neigh time (%) = 0.00182986 (0.347592)
|
||||
Comm time (%) = 0.208423 (39.5911)
|
||||
Outpt time (%) = 0.0287147 (5.45451)
|
||||
Other time (%) = 0.254533 (48.3499)
|
||||
Pair time (%) = 0.0414512 (5.85046)
|
||||
Neigh time (%) = 0.00191033 (0.269626)
|
||||
Comm time (%) = 0.294369 (41.5476)
|
||||
Outpt time (%) = 0.0348218 (4.91479)
|
||||
Other time (%) = 0.335958 (47.4175)
|
||||
|
||||
Nlocal: 105 ave 128 max 80 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
@ -24,7 +24,7 @@ timestep 0.001
|
||||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.62271 Mbytes
|
||||
Memory usage per processor = 4.62954 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.137057 on 1 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.127874 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.129837 (94.7323)
|
||||
Neigh time (%) = 0.00328374 (2.39589)
|
||||
Comm time (%) = 0.000852585 (0.622066)
|
||||
Outpt time (%) = 0.00237823 (1.73521)
|
||||
Other time (%) = 0.000705242 (0.514561)
|
||||
Pair time (%) = 0.120988 (94.6152)
|
||||
Neigh time (%) = 0.00319433 (2.49803)
|
||||
Comm time (%) = 0.000864983 (0.676433)
|
||||
Outpt time (%) = 0.00216031 (1.6894)
|
||||
Other time (%) = 0.000666142 (0.520935)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
@ -24,7 +24,7 @@ timestep 0.001
|
||||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.51831 Mbytes
|
||||
Memory usage per processor = 4.51984 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.154163 on 4 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.164812 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.112037 (72.674)
|
||||
Neigh time (%) = 0.000945747 (0.613472)
|
||||
Comm time (%) = 0.0318182 (20.6393)
|
||||
Outpt time (%) = 0.00813848 (5.27914)
|
||||
Other time (%) = 0.00122416 (0.794068)
|
||||
Pair time (%) = 0.107879 (65.4556)
|
||||
Neigh time (%) = 0.00101417 (0.61535)
|
||||
Comm time (%) = 0.0441561 (26.7918)
|
||||
Outpt time (%) = 0.0102268 (6.20515)
|
||||
Other time (%) = 0.00153625 (0.932121)
|
||||
|
||||
Nlocal: 32 ave 35 max 29 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 5.8929 Mbytes
|
||||
Memory usage per processor = 6.09291 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
|
||||
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
|
||||
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
|
||||
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
|
||||
Loop time of 2.42507 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 2.46093 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 2.39171 (98.6244)
|
||||
Neigh time (%) = 0.0217502 (0.89689)
|
||||
Comm time (%) = 0.00252652 (0.104184)
|
||||
Outpt time (%) = 0.00018549 (0.00764884)
|
||||
Other time (%) = 0.00889802 (0.366918)
|
||||
Pair time (%) = 2.42762 (98.6468)
|
||||
Neigh time (%) = 0.0215614 (0.87615)
|
||||
Comm time (%) = 0.00257206 (0.104516)
|
||||
Outpt time (%) = 0.000188828 (0.00767303)
|
||||
Other time (%) = 0.00897908 (0.364866)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -107,7 +107,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 6.12171 Mbytes
|
||||
Memory usage per processor = 6.34243 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
|
||||
100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142
|
||||
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171
|
||||
2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734
|
||||
3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96
|
||||
Loop time of 76.6165 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 78.1421 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 75.2712 (98.2442)
|
||||
Neigh time (%) = 0.915588 (1.19503)
|
||||
Comm time (%) = 0.0804696 (0.105029)
|
||||
Outpt time (%) = 0.081965 (0.106981)
|
||||
Other time (%) = 0.267222 (0.348779)
|
||||
Pair time (%) = 76.7955 (98.2767)
|
||||
Neigh time (%) = 0.911251 (1.16615)
|
||||
Comm time (%) = 0.0806024 (0.103148)
|
||||
Outpt time (%) = 0.0821629 (0.105145)
|
||||
Other time (%) = 0.272587 (0.348835)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 5.02779 Mbytes
|
||||
Memory usage per processor = 5.32801 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
|
||||
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
|
||||
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
|
||||
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
|
||||
Loop time of 0.755337 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.743105 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.703025 (93.0744)
|
||||
Neigh time (%) = 0.00559384 (0.740575)
|
||||
Comm time (%) = 0.0348308 (4.6113)
|
||||
Outpt time (%) = 0.00178802 (0.236718)
|
||||
Other time (%) = 0.0100993 (1.33706)
|
||||
Pair time (%) = 0.686752 (92.4165)
|
||||
Neigh time (%) = 0.0055545 (0.747471)
|
||||
Comm time (%) = 0.0390352 (5.25299)
|
||||
Outpt time (%) = 0.00166398 (0.223923)
|
||||
Other time (%) = 0.0100994 (1.35907)
|
||||
|
||||
Nlocal: 478 ave 486 max 469 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
@ -107,7 +107,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 5.07348 Mbytes
|
||||
Memory usage per processor = 5.38726 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
|
||||
100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638
|
||||
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 300 -8008.3745 0 -7972.6341 8658.7198 22953.834
|
||||
2900 300 -8007.6958 0 -7971.9554 7167.5651 23068.628
|
||||
3000 300 -8007.8744 0 -7972.134 6613.2779 23202.96
|
||||
Loop time of 23.9117 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 23.8465 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 22.2418 (93.0166)
|
||||
Neigh time (%) = 0.245386 (1.02622)
|
||||
Comm time (%) = 1.04191 (4.35734)
|
||||
Outpt time (%) = 0.107482 (0.449495)
|
||||
Other time (%) = 0.275065 (1.15034)
|
||||
Pair time (%) = 21.9333 (91.9771)
|
||||
Neigh time (%) = 0.240415 (1.00818)
|
||||
Comm time (%) = 1.26714 (5.31376)
|
||||
Outpt time (%) = 0.113929 (0.477759)
|
||||
Other time (%) = 0.291683 (1.22317)
|
||||
|
||||
Nlocal: 478 ave 517 max 446 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||
Loop time of 1.26858 on 1 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.26243 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 1.07206 (84.5081)
|
||||
Neigh time (%) = 0.116591 (9.19066)
|
||||
Comm time (%) = 0.0210657 (1.66057)
|
||||
Outpt time (%) = 0.027663 (2.18062)
|
||||
Other time (%) = 0.0312083 (2.46009)
|
||||
Pair time (%) = 1.06787 (84.5881)
|
||||
Neigh time (%) = 0.11483 (9.0959)
|
||||
Comm time (%) = 0.020905 (1.65593)
|
||||
Outpt time (%) = 0.028095 (2.22547)
|
||||
Other time (%) = 0.0307348 (2.43457)
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
@ -28,7 +28,7 @@ dump id all atom 50 dump.melt
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 1.41762 Mbytes
|
||||
Memory usage per processor = 1.60836 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
||||
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||
Loop time of 0.498672 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 0.504289 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.273062 (54.7578)
|
||||
Neigh time (%) = 0.0299135 (5.99863)
|
||||
Comm time (%) = 0.153675 (30.8169)
|
||||
Outpt time (%) = 0.0322009 (6.45733)
|
||||
Other time (%) = 0.00982052 (1.96934)
|
||||
Pair time (%) = 0.275774 (54.6857)
|
||||
Neigh time (%) = 0.029693 (5.88809)
|
||||
Comm time (%) = 0.153954 (30.5289)
|
||||
Outpt time (%) = 0.0334665 (6.63636)
|
||||
Other time (%) = 0.0114021 (2.26103)
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
@ -38,7 +38,7 @@ fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 1.65429 Mbytes
|
||||
Memory usage per processor = 1.84502 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018
|
||||
50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428
|
||||
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
||||
900 0.45 0.48352312 0.097223467 1.0301841 5.7149691
|
||||
950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965
|
||||
1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912
|
||||
Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.307229 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.20294 (67.7435)
|
||||
Bond time (%) = 0.020797 (6.94224)
|
||||
Neigh time (%) = 0.0272005 (9.07977)
|
||||
Comm time (%) = 0.00607586 (2.02818)
|
||||
Outpt time (%) = 0.000560284 (0.187028)
|
||||
Other time (%) = 0.0419979 (14.0193)
|
||||
Pair time (%) = 0.209812 (68.2917)
|
||||
Bond time (%) = 0.0206535 (6.72251)
|
||||
Neigh time (%) = 0.0273674 (8.90781)
|
||||
Comm time (%) = 0.00643349 (2.09404)
|
||||
Outpt time (%) = 0.000555038 (0.18066)
|
||||
Other time (%) = 0.0424075 (13.8032)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -114,7 +114,7 @@ dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 1.73821 Mbytes
|
||||
Memory usage per processor = 1.8908 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551
|
||||
1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317
|
||||
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
||||
58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877
|
||||
59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113
|
||||
60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466
|
||||
Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 25.4217 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.8533 (70.1228)
|
||||
Bond time (%) = 1.24497 (4.88989)
|
||||
Neigh time (%) = 3.0618 (12.0259)
|
||||
Comm time (%) = 0.531314 (2.08685)
|
||||
Outpt time (%) = 0.200944 (0.789252)
|
||||
Other time (%) = 2.56771 (10.0852)
|
||||
Pair time (%) = 17.848 (70.2078)
|
||||
Bond time (%) = 1.20659 (4.74631)
|
||||
Neigh time (%) = 3.04688 (11.9853)
|
||||
Comm time (%) = 0.550053 (2.16371)
|
||||
Outpt time (%) = 0.200696 (0.789469)
|
||||
Other time (%) = 2.56947 (10.1074)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
@ -38,7 +38,7 @@ fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 1.73333 Mbytes
|
||||
Memory usage per processor = 2.07665 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018
|
||||
50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428
|
||||
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
||||
900 0.45 0.48352312 0.097223467 1.0301841 5.7149691
|
||||
950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965
|
||||
1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912
|
||||
Loop time of 0.460497 on 4 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.490955 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.0569301 (12.3627)
|
||||
Bond time (%) = 0.00555593 (1.20651)
|
||||
Neigh time (%) = 0.00780004 (1.69383)
|
||||
Comm time (%) = 0.317558 (68.9598)
|
||||
Outpt time (%) = 0.0093832 (2.03762)
|
||||
Other time (%) = 0.0632702 (13.7395)
|
||||
Pair time (%) = 0.0608874 (12.4018)
|
||||
Bond time (%) = 0.00615633 (1.25395)
|
||||
Neigh time (%) = 0.00803632 (1.63687)
|
||||
Comm time (%) = 0.342579 (69.7779)
|
||||
Outpt time (%) = 0.00870401 (1.77287)
|
||||
Other time (%) = 0.0645928 (13.1565)
|
||||
|
||||
Nlocal: 300 ave 302 max 294 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
@ -114,7 +114,7 @@ dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 1.74489 Mbytes
|
||||
Memory usage per processor = 2.08821 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551
|
||||
1000 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799
|
||||
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
||||
58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981
|
||||
59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021
|
||||
60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695
|
||||
Loop time of 29.1069 on 4 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 31.6764 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 4.885 (16.783)
|
||||
Bond time (%) = 0.333251 (1.14492)
|
||||
Neigh time (%) = 0.788879 (2.71028)
|
||||
Comm time (%) = 18.8174 (64.6494)
|
||||
Outpt time (%) = 0.228079 (0.783592)
|
||||
Other time (%) = 4.05426 (13.9288)
|
||||
Pair time (%) = 5.20959 (16.4463)
|
||||
Bond time (%) = 0.359324 (1.13436)
|
||||
Neigh time (%) = 0.83879 (2.648)
|
||||
Comm time (%) = 20.8686 (65.8808)
|
||||
Outpt time (%) = 0.261901 (0.826802)
|
||||
Other time (%) = 4.13813 (13.0638)
|
||||
|
||||
Nlocal: 300 ave 308 max 294 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
108
examples/min/log.min.22Jan08.linux.1
Normal file
108
examples/min/log.min.22Jan08.linux.1
Normal file
@ -0,0 +1,108 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70423 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.6248859 0 2.3657391 5.0164128
|
||||
100 3.2795145 -0.87336396 0 2.4000015 15.900553
|
||||
200 3.3074198 -0.9044265 0 2.3967919 15.576341
|
||||
300 3.3534392 -0.94957004 0 2.3975815 15.391302
|
||||
400 3.3549454 -0.95021671 0 2.3984381 15.467991
|
||||
500 3.3505722 -0.9450797 0 2.3992102 15.303768
|
||||
600 3.3563052 -0.95112664 0 2.3988855 15.316923
|
||||
700 3.3113296 -0.90709884 0 2.3980221 15.652857
|
||||
800 3.3089219 -0.90328598 0 2.3994317 15.697982
|
||||
900 3.3896055 -0.98663361 0 2.3966164 15.174382
|
||||
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
|
||||
Loop time of 0.34733 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.233341 (67.1814)
|
||||
Neigh time (%) = 0.0635982 (18.3106)
|
||||
Comm time (%) = 0.00819516 (2.35948)
|
||||
Outpt time (%) = 0.0112507 (3.23921)
|
||||
Other time (%) = 0.0309446 (8.90928)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 306 ave 306 max 306 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7777 ave 7777 max 7777 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7777
|
||||
Ave neighs/atom = 9.72125
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 5
|
||||
thermo 5
|
||||
minimize 0.001 100 1000
|
||||
Memory usage per processor = 2.16199 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
|
||||
1005 3.2558363 -2.4413786 0 0.80835297 5.4982994
|
||||
1010 3.2558363 -2.6930024 0 0.55672923 3.4763561
|
||||
1015 3.2558363 -2.7915434 0 0.45818818 2.7004125
|
||||
1020 3.2558363 -2.8473652 0 0.40236645 2.2710995
|
||||
1025 3.2558363 -2.8801981 0 0.36953347 2.0454244
|
||||
1030 3.2558363 -2.9057319 0 0.34399973 1.8826037
|
||||
1035 3.2558363 -2.9290193 0 0.32071229 1.7428917
|
||||
1039 3.2558363 -2.9396453 0 0.31008627 1.6662179
|
||||
Loop time of 0.0738001 on 1 procs for 39 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.851794 -2.93825 -2.93965
|
||||
Gradient 2-norm init/final= 1901.5 21.4893
|
||||
Gradient inf-norm init/final= 405.821 7.08876
|
||||
Iterations = 39
|
||||
Force evaluations = 158
|
||||
|
||||
Pair time (%) = 0.056319 (76.3129)
|
||||
Neigh time (%) = 0.00313663 (4.25018)
|
||||
Comm time (%) = 0.000870228 (1.17917)
|
||||
Outpt time (%) = 0.0078578 (10.6474)
|
||||
Other time (%) = 0.00561643 (7.61032)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 316 ave 316 max 316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7292 ave 7292 max 7292 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7292
|
||||
Ave neighs/atom = 9.115
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
109
examples/min/log.min.22Jan08.linux.4
Normal file
109
examples/min/log.min.22Jan08.linux.4
Normal file
@ -0,0 +1,109 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.67966 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.6248859 0 2.3657391 5.0164128
|
||||
100 3.2795145 -0.87336396 0 2.4000015 15.900553
|
||||
200 3.3074198 -0.9044265 0 2.3967919 15.576341
|
||||
300 3.3534392 -0.94957004 0 2.3975815 15.391302
|
||||
400 3.3549454 -0.95021671 0 2.3984381 15.467991
|
||||
500 3.3505722 -0.9450797 0 2.3992102 15.303768
|
||||
600 3.3563053 -0.95112673 0 2.3988855 15.316922
|
||||
700 3.3113274 -0.90709652 0 2.3980221 15.652869
|
||||
800 3.3089154 -0.90327917 0 2.399432 15.697984
|
||||
900 3.3900708 -0.98710468 0 2.3966097 15.171255
|
||||
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
|
||||
Loop time of 0.568339 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0688104 (12.1073)
|
||||
Neigh time (%) = 0.0190786 (3.35691)
|
||||
Comm time (%) = 0.370314 (65.1573)
|
||||
Outpt time (%) = 0.0209163 (3.68025)
|
||||
Other time (%) = 0.0892194 (15.6983)
|
||||
|
||||
Nlocal: 200 ave 204 max 195 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 171.25 ave 178 max 164 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 1945.5 ave 2001 max 1885 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 7782
|
||||
Ave neighs/atom = 9.7275
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 5
|
||||
thermo 5
|
||||
minimize 0.001 100 1000
|
||||
Memory usage per processor = 2.13766 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
|
||||
1005 3.2386649 -2.4412202 0 0.79137221 5.4750899
|
||||
1010 3.2386649 -2.6704653 0 0.56212715 3.6753608
|
||||
1015 3.2386649 -2.7751731 0 0.45741931 2.8423162
|
||||
1020 3.2386649 -2.8360277 0 0.39656469 2.3520814
|
||||
1025 3.2386649 -2.8726943 0 0.35989815 2.0852571
|
||||
1030 3.2386649 -2.9014961 0 0.33109631 1.9053653
|
||||
1035 3.2386649 -2.9253961 0 0.30719629 1.7699854
|
||||
1040 3.2386649 -2.9415382 0 0.2910542 1.6681889
|
||||
1041 3.2386649 -2.9431408 0 0.28945158 1.6545916
|
||||
Loop time of 0.137133 on 4 procs for 41 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.834297 -2.94154 -2.94314
|
||||
Gradient 2-norm init/final= 1924.77 21.9747
|
||||
Gradient inf-norm init/final= 400.514 7.66095
|
||||
Iterations = 41
|
||||
Force evaluations = 167
|
||||
|
||||
Pair time (%) = 0.0175278 (12.7816)
|
||||
Neigh time (%) = 0.000900388 (0.656581)
|
||||
Comm time (%) = 0.0535257 (39.0321)
|
||||
Outpt time (%) = 0.0161285 (11.7612)
|
||||
Other time (%) = 0.0490503 (35.7685)
|
||||
|
||||
Nlocal: 200 ave 201 max 198 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 171.25 ave 175 max 170 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1821.5 ave 1854 max 1769 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7286
|
||||
Ave neighs/atom = 9.1075
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
@ -1,108 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.36091 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.6248859 0 2.3657391 5.0164128
|
||||
100 3.3187244 -0.91317552 0 2.3993263 15.67743
|
||||
200 3.3622965 -0.95733145 0 2.3986608 15.394538
|
||||
300 3.3080536 -0.90276902 0 2.3990819 15.630094
|
||||
400 3.3372243 -0.93276044 0 2.3982066 15.528389
|
||||
500 3.3865341 -0.98224076 0 2.3979436 15.359952
|
||||
600 3.2764258 -0.87262152 0 2.397661 15.878461
|
||||
700 3.3464637 -0.94053621 0 2.3996529 15.464538
|
||||
800 3.2357882 -0.82873122 0 2.4009899 16.062658
|
||||
900 3.3313778 -0.92553383 0 2.3995976 15.642449
|
||||
1000 3.2991999 -0.8948518 0 2.3981621 15.795094
|
||||
Loop time of 0.351552 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.235668 (67.0364)
|
||||
Neigh time (%) = 0.0651896 (18.5434)
|
||||
Comm time (%) = 0.00832987 (2.36946)
|
||||
Outpt time (%) = 0.0113287 (3.22248)
|
||||
Other time (%) = 0.0310361 (8.82832)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 321 ave 321 max 321 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7785 ave 7785 max 7785 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7785
|
||||
Ave neighs/atom = 9.73125
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 5
|
||||
thermo 5
|
||||
minimize 0.001 100 1000
|
||||
Memory usage per processor = 1.85682 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.2991999 -0.8948518 0 2.3981621 15.795094
|
||||
1005 3.2991999 -2.4576006 0 0.83541324 5.3984209
|
||||
1010 3.2991999 -2.7044779 0 0.58853603 3.4329233
|
||||
1015 3.2991999 -2.7930937 0 0.4999202 2.73175
|
||||
1020 3.2991999 -2.8492488 0 0.44376514 2.2912403
|
||||
1025 3.2991999 -2.8866493 0 0.40636464 2.0389785
|
||||
1030 3.2991999 -2.9151524 0 0.37786146 1.85126
|
||||
1035 3.2991999 -2.9342692 0 0.35874468 1.7465621
|
||||
1039 3.2991999 -2.9455865 0 0.34742741 1.6759239
|
||||
Loop time of 0.065309 on 1 procs for 39 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.894852 -2.94392 -2.94559
|
||||
Gradient 2-norm init/final= 1841.9 22.7232
|
||||
Gradient inf-norm init/final= 264.563 6.74037
|
||||
Iterations = 39
|
||||
Force evaluations = 159
|
||||
|
||||
Pair time (%) = 0.0471394 (72.179)
|
||||
Neigh time (%) = 0.00358057 (5.4825)
|
||||
Comm time (%) = 0.000929832 (1.42374)
|
||||
Outpt time (%) = 0.00789285 (12.0854)
|
||||
Other time (%) = 0.00576639 (8.82939)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 324 ave 324 max 324 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7281 ave 7281 max 7281 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7281
|
||||
Ave neighs/atom = 9.10125
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
@ -1,108 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.33634 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.6248859 0 2.3657391 5.0164128
|
||||
100 3.3187244 -0.91317552 0 2.3993263 15.67743
|
||||
200 3.3622965 -0.95733145 0 2.3986608 15.394538
|
||||
300 3.3080536 -0.90276902 0 2.3990819 15.630094
|
||||
400 3.3372243 -0.93276044 0 2.3982066 15.528389
|
||||
500 3.3865341 -0.98224076 0 2.3979436 15.359952
|
||||
600 3.2764258 -0.87262149 0 2.397661 15.878461
|
||||
700 3.3464635 -0.94053604 0 2.3996529 15.464539
|
||||
800 3.2357418 -0.82868569 0 2.4009891 16.062937
|
||||
900 3.3306205 -0.92469348 0 2.3996821 15.647515
|
||||
1000 3.3072883 -0.90277016 0 2.398317 15.73487
|
||||
Loop time of 0.528082 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0636179 (12.047)
|
||||
Neigh time (%) = 0.0185205 (3.50712)
|
||||
Comm time (%) = 0.346179 (65.554)
|
||||
Outpt time (%) = 0.0200128 (3.78971)
|
||||
Other time (%) = 0.079752 (15.1022)
|
||||
|
||||
Nlocal: 200 ave 203 max 195 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 171.75 ave 183 max 163 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1947.5 ave 2035 max 1881 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 7790
|
||||
Ave neighs/atom = 9.7375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 5
|
||||
thermo 5
|
||||
minimize 0.001 100 1000
|
||||
Memory usage per processor = 1.79433 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3072883 -0.90277016 0 2.398317 15.73487
|
||||
1005 3.3072883 -2.4584757 0 0.84261145 5.3963204
|
||||
1010 3.3072883 -2.7137644 0 0.58732273 3.3754134
|
||||
1015 3.3072883 -2.7970495 0 0.50403764 2.7104125
|
||||
1020 3.3072883 -2.8520047 0 0.4490825 2.2911702
|
||||
1025 3.3072883 -2.8872265 0 0.41386062 2.0471665
|
||||
1030 3.3072883 -2.9164826 0 0.38460452 1.8554645
|
||||
1035 3.3072883 -2.9365465 0 0.36454064 1.7578606
|
||||
1038 3.3072883 -2.9438826 0 0.35720459 1.711493
|
||||
Loop time of 0.1108 on 4 procs for 38 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
E initial, next-to-last, final = -0.90277 -2.94232 -2.94388
|
||||
Gradient 2-norm init/final= 1856.29 22.1115
|
||||
Gradient inf-norm init/final= 282.389 7.156
|
||||
Iterations = 38
|
||||
Force evaluations = 148
|
||||
|
||||
Pair time (%) = 0.0117812 (10.6328)
|
||||
Neigh time (%) = 0.000997961 (0.900684)
|
||||
Comm time (%) = 0.0447497 (40.3877)
|
||||
Outpt time (%) = 0.0136306 (12.3019)
|
||||
Other time (%) = 0.0396408 (35.7768)
|
||||
|
||||
Nlocal: 200 ave 203 max 197 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 172 ave 174 max 170 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 1819.75 ave 1838 max 1810 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 7279
|
||||
Ave neighs/atom = 9.09875
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
109
examples/nemd/log.nemd.22Jan08.linux.1
Normal file
109
examples/nemd/log.nemd.22Jan08.linux.1
Normal file
@ -0,0 +1,109 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
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 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 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.79413 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.4265 1.2042513 189.52855
|
||||
1000 1.1957714 0.24426867 0 1.4288297 5.6293729 189.52855
|
||||
2000 1.0512544 0.36384346 0 1.4052424 7.4695343 189.52855
|
||||
3000 1.1469734 0.23896893 0 1.3751894 5.6807214 189.52855
|
||||
4000 1.0241419 0.33724993 0 1.3517905 7.6685283 189.52855
|
||||
5000 1.0450738 0.3070054 0 1.3422817 6.5793804 189.52855
|
||||
6000 1.0685486 0.28335604 0 1.341887 6.6844393 189.52855
|
||||
7000 1.0897239 0.27389674 0 1.3534045 6.6481088 189.52855
|
||||
8000 1.110529 0.22408733 0 1.3242051 5.6773903 189.52855
|
||||
9000 1.0678619 0.29632567 0 1.3541763 6.3949916 189.52855
|
||||
10000 1.1660924 0.22834951 0 1.3835098 5.5541843 189.52855
|
||||
11000 1.0722384 0.27294548 0 1.3351317 6.4708617 189.52855
|
||||
12000 1.0044103 0.32564577 0 1.3206397 7.2612801 189.52855
|
||||
13000 0.99372325 0.28302395 0 1.2674311 6.7664165 189.52855
|
||||
14000 0.92084625 0.35175684 0 1.2639702 6.8344289 189.52855
|
||||
15000 1.0230407 0.23460993 0 1.2480596 5.8082977 189.52855
|
||||
16000 1.0425501 0.2176758 0 1.250452 4.8674643 189.52855
|
||||
17000 0.97012929 0.27885836 0 1.2398927 6.9865482 189.52855
|
||||
18000 0.9831045 0.26127207 0 1.23516 6.3350937 189.52855
|
||||
19000 0.98620312 0.21991389 0 1.1968714 5.5543736 189.52855
|
||||
20000 1.01412 0.20446778 0 1.2090804 5.0827574 189.52855
|
||||
21000 1.0010437 0.21376483 0 1.2054238 6.1091116 189.52855
|
||||
22000 1.0127807 0.28721144 0 1.2904973 7.0634198 189.52855
|
||||
23000 1.0813249 0.25976823 0 1.3309557 6.0306099 189.52855
|
||||
24000 1.0802637 0.28544909 0 1.3555853 6.3827986 189.52855
|
||||
25000 1.1518499 0.23206633 0 1.3731176 5.8921729 189.52855
|
||||
26000 1.1108836 0.24930877 0 1.3497778 6.1708853 189.52855
|
||||
27000 1.0607825 0.2234288 0 1.2742664 5.7632024 189.52855
|
||||
28000 1.0391552 0.25691356 0 1.2863267 6.0416087 189.52855
|
||||
29000 0.99095631 0.25778565 0 1.2394517 5.4705218 189.52855
|
||||
30000 0.98637444 0.26105776 0 1.2381849 6.0167833 189.52855
|
||||
31000 0.95692196 0.26393713 0 1.2118879 5.8106414 189.52855
|
||||
32000 0.97151292 0.2510554 0 1.2134604 6.663016 189.52855
|
||||
33000 1.0158087 0.26768531 0 1.2739708 6.5506448 189.52855
|
||||
34000 0.95974388 0.31697173 0 1.267718 6.4849664 189.52855
|
||||
35000 1.0527141 0.25903984 0 1.3018848 5.8715406 189.52855
|
||||
36000 0.98256431 0.25872637 0 1.2320791 6.97778 189.52855
|
||||
37000 1.0711558 0.2118975 0 1.2730112 5.5570897 189.52855
|
||||
38000 1.0719782 0.21273864 0 1.274667 5.5745073 189.52855
|
||||
39000 1.081957 0.20776531 0 1.279579 6.1207526 189.52855
|
||||
40000 0.97959574 0.29250154 0 1.2629136 7.0039551 189.52855
|
||||
41000 0.98177341 0.24070052 0 1.2132698 6.2770289 189.52855
|
||||
42000 0.93713907 0.29565793 0 1.2240113 6.8009101 189.52855
|
||||
43000 0.85994766 0.33876002 0 1.1906457 6.3808484 189.52855
|
||||
44000 1.010351 0.24602983 0 1.2469088 6.0770182 189.52855
|
||||
45000 0.98461752 0.25682126 0 1.232208 6.5865262 189.52855
|
||||
46000 0.99366855 0.27489751 0 1.2592504 6.1331616 189.52855
|
||||
47000 0.9723363 0.33478499 0 1.2980056 7.2892199 189.52855
|
||||
48000 0.94450954 0.40945183 0 1.3451066 7.7632521 189.52855
|
||||
49000 1.0821859 0.27329139 0 1.3453318 6.5206906 189.52855
|
||||
50000 1.0229752 0.30045077 0 1.3138355 6.4390946 189.52855
|
||||
Loop time of 1.4216 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.320149 (22.5203)
|
||||
Neigh time (%) = 0.19033 (13.3884)
|
||||
Comm time (%) = 0.0955777 (6.72324)
|
||||
Outpt time (%) = 0.0293758 (2.06639)
|
||||
Other time (%) = 0.78617 (55.3017)
|
||||
|
||||
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: 357 ave 357 max 357 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 357
|
||||
Ave neighs/atom = 2.23125
|
||||
Neighbor list builds = 5054
|
||||
Dangerous builds = 0
|
||||
109
examples/nemd/log.nemd.22Jan08.linux.4
Normal file
109
examples/nemd/log.nemd.22Jan08.linux.4
Normal file
@ -0,0 +1,109 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
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 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 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.78793 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.4265 1.2042513 189.52855
|
||||
1000 1.1376326 0.2723749 0 1.3993422 6.0281618 189.52855
|
||||
2000 1.1092867 0.30697161 0 1.4058587 6.5032573 189.52855
|
||||
3000 1.1766842 0.22235709 0 1.3880098 5.8644335 189.52855
|
||||
4000 1.0434686 0.34041502 0 1.3741011 7.0700722 189.52855
|
||||
5000 1.1074638 0.22563765 0 1.322719 5.8819014 189.52855
|
||||
6000 1.100945 0.2181433 0 1.3087669 6.0202699 189.52855
|
||||
7000 0.97801661 0.33802096 0 1.3068687 7.5777517 189.52855
|
||||
8000 1.0689837 0.23524351 0 1.2942054 5.85439 189.52855
|
||||
9000 0.98697269 0.26366959 0 1.2413894 6.4300856 189.52855
|
||||
10000 1.0108076 0.21921678 0 1.2205481 6.3955919 189.52855
|
||||
11000 0.89800714 0.21444583 0 1.1040342 5.7539663 189.52855
|
||||
12000 0.95992701 0.17693662 0 1.1278643 5.3022292 189.52855
|
||||
13000 0.98389546 0.16326907 0 1.1379405 5.2203307 189.52855
|
||||
14000 0.90861181 0.21504543 0 1.115139 4.9988336 189.52855
|
||||
15000 0.85713034 0.19327642 0 1.0423712 5.3278582 189.52855
|
||||
16000 0.8825445 0.23009835 0 1.104369 5.5304884 189.52855
|
||||
17000 0.87611509 0.24874153 0 1.116643 6.43497 189.52855
|
||||
18000 0.95591731 0.21548224 0 1.1624378 5.8740926 189.52855
|
||||
19000 0.96623931 0.28660713 0 1.2437879 5.9965065 189.52855
|
||||
20000 1.0307188 0.27291119 0 1.293967 6.2130706 189.52855
|
||||
21000 1.058557 0.33094775 0 1.3795808 7.0034843 189.52855
|
||||
22000 1.1038028 0.31323484 0 1.4066895 6.5357948 189.52855
|
||||
23000 1.0332701 0.37233908 0 1.3959223 7.19646 189.52855
|
||||
24000 1.1373415 0.2868604 0 1.4135393 6.512421 189.52855
|
||||
25000 1.1251188 0.26998165 0 1.3845525 5.9383566 189.52855
|
||||
26000 1.1495445 0.26242517 0 1.4011927 6.2097913 189.52855
|
||||
27000 1.0710201 0.24813894 0 1.3091182 5.9469594 189.52855
|
||||
28000 0.94089325 0.37721847 0 1.3092909 7.5991128 189.52855
|
||||
29000 1.1245164 0.2012278 0 1.3152019 4.8980329 189.52855
|
||||
30000 0.99392576 0.34334349 0 1.3279512 6.4315527 189.52855
|
||||
31000 0.99011392 0.32648676 0 1.3073184 6.9984388 189.52855
|
||||
32000 0.94636734 0.36450354 0 1.3019987 7.2324663 189.52855
|
||||
33000 0.93907091 0.31264026 0 1.2429074 6.2071137 189.52855
|
||||
34000 0.92196227 0.27866154 0 1.1919804 6.662139 189.52855
|
||||
35000 0.9670411 0.25971717 0 1.2176923 5.8709837 189.52855
|
||||
36000 0.94905466 0.30285469 0 1.243012 6.9870879 189.52855
|
||||
37000 1.0027302 0.26550016 0 1.2588298 6.4022976 189.52855
|
||||
38000 0.95341975 0.32978864 0 1.2742701 6.3304338 189.52855
|
||||
39000 1.0930053 0.23648819 0 1.3192466 5.4154989 189.52855
|
||||
40000 1.0943964 0.23898933 0 1.3231257 5.9056706 189.52855
|
||||
41000 1.0267208 0.28983681 0 1.3069321 6.7084471 189.52855
|
||||
42000 0.94374097 0.28271929 0 1.2176127 6.1336872 189.52855
|
||||
43000 0.89703955 0.27637051 0 1.1650003 5.7892838 189.52855
|
||||
44000 0.9145058 0.24114071 0 1.147073 5.7678354 189.52855
|
||||
45000 0.98924374 0.24342035 0 1.2233899 5.8284458 189.52855
|
||||
46000 0.97250668 0.23874128 0 1.2021307 6.56895 189.52855
|
||||
47000 0.95124639 0.24487076 0 1.1871992 5.5045958 189.52855
|
||||
48000 0.88977783 0.24482112 0 1.1262573 5.5189103 189.52855
|
||||
49000 0.94390446 0.18400987 0 1.1190652 5.2014664 189.52855
|
||||
50000 0.8982525 0.24633124 0 1.1361626 6.2422864 189.52855
|
||||
Loop time of 24.1271 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.125436 (0.519896)
|
||||
Neigh time (%) = 0.0702366 (0.291111)
|
||||
Comm time (%) = 16.1323 (66.8637)
|
||||
Outpt time (%) = 0.0769518 (0.318944)
|
||||
Other time (%) = 7.72219 (32.0064)
|
||||
|
||||
Nlocal: 40 ave 41 max 39 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 36.5 ave 38 max 34 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 87.5 ave 92 max 82 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 350
|
||||
Ave neighs/atom = 2.1875
|
||||
Neighbor list builds = 5057
|
||||
Dangerous builds = 0
|
||||
@ -1,109 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
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 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 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.45081 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.4265 1.2042513 189.52855
|
||||
1000 1.0734748 0.36890025 0 1.4323113 7.1929969 189.52855
|
||||
2000 1.1517547 0.2841271 0 1.4250841 6.1221984 189.52855
|
||||
3000 1.1027076 0.36573651 0 1.4581062 7.3538676 189.52855
|
||||
4000 0.99662715 0.38600986 0 1.3732936 7.9318964 189.52855
|
||||
5000 1.0820284 0.25040753 0 1.3222919 5.9661681 189.52855
|
||||
6000 1.0438331 0.2638752 0 1.2979223 5.9543708 189.52855
|
||||
7000 0.93345245 0.33137652 0 1.2560779 6.5564009 189.52855
|
||||
8000 0.94514641 0.29383197 0 1.2301176 6.1348178 189.52855
|
||||
9000 0.89635924 0.2710404 0 1.1589963 6.340928 189.52855
|
||||
10000 0.94051815 0.17149636 0 1.1031972 4.9945728 189.52855
|
||||
11000 0.7773645 0.33755334 0 1.10763 6.5499908 189.52855
|
||||
12000 0.91810971 0.25586943 0 1.1653719 5.4075132 189.52855
|
||||
13000 0.94904769 0.25354221 0 1.1936926 5.9357198 189.52855
|
||||
14000 0.94993685 0.25560047 0 1.1966317 5.9612864 189.52855
|
||||
15000 0.91901604 0.31592429 0 1.2263246 6.9775288 189.52855
|
||||
16000 1.0381195 0.22425728 0 1.2526444 6.0744915 189.52855
|
||||
17000 0.93906147 0.27194669 0 1.2022045 6.318867 189.52855
|
||||
18000 0.94018078 0.28323222 0 1.2145988 5.927462 189.52855
|
||||
19000 0.88183255 0.31125386 0 1.1848192 7.2487788 189.52855
|
||||
20000 0.9485362 0.26172465 0 1.2013683 5.8688085 189.52855
|
||||
21000 0.96681389 0.27662806 0 1.2343781 6.1034702 189.52855
|
||||
22000 0.96136518 0.30992604 0 1.2622784 6.6461058 189.52855
|
||||
23000 1.0194119 0.22582738 0 1.2356823 5.6226384 189.52855
|
||||
24000 0.9301798 0.29645913 0 1.2179185 6.4745822 189.52855
|
||||
25000 0.91240957 0.29234452 0 1.1962002 6.6887472 189.52855
|
||||
26000 0.91313901 0.28712657 0 1.1917049 6.0178929 189.52855
|
||||
27000 0.93303588 0.2142725 0 1.1385612 6.4372853 189.52855
|
||||
28000 0.91674834 0.25087417 0 1.159028 6.2224947 189.52855
|
||||
29000 0.99600841 0.19468153 0 1.1813524 4.5602932 189.52855
|
||||
30000 0.93130089 0.28330859 0 1.2058785 6.1343324 189.52855
|
||||
31000 1.0372357 0.22020611 0 1.2477177 5.5958398 189.52855
|
||||
32000 1.0146142 0.29289456 0 1.2979967 6.3788932 189.52855
|
||||
33000 1.0147042 0.3298541 0 1.3350454 6.8885941 189.52855
|
||||
34000 1.05972 0.28566472 0 1.3354498 6.5689984 189.52855
|
||||
35000 1.0896746 0.25600363 0 1.3354625 6.1428563 189.52855
|
||||
36000 1.019992 0.28821631 0 1.2986459 6.4291887 189.52855
|
||||
37000 1.0739839 0.2166287 0 1.280544 5.9256523 189.52855
|
||||
38000 0.99747741 0.29854211 0 1.2866682 6.6135094 189.52855
|
||||
39000 1.0163272 0.26491483 0 1.2717139 6.7824067 189.52855
|
||||
40000 1.010392 0.24841181 0 1.2493313 5.8201293 189.52855
|
||||
41000 0.92175188 0.26032509 0 1.1734355 6.2938139 189.52855
|
||||
42000 0.93434616 0.25814037 0 1.183727 6.0959862 189.52855
|
||||
43000 1.0053835 0.17166675 0 1.1676247 4.8554587 189.52855
|
||||
44000 0.96493197 0.21850328 0 1.174389 5.2097232 189.52855
|
||||
45000 0.93317828 0.26048885 0 1.1849186 5.4539354 189.52855
|
||||
46000 0.85467725 0.29654064 0 1.1432053 6.3533831 189.52855
|
||||
47000 0.91453741 0.19315832 0 1.0991219 5.0506619 189.52855
|
||||
48000 0.89038089 0.22137426 0 1.1034078 4.8202629 189.52855
|
||||
49000 0.88269203 0.22050003 0 1.0949168 5.6621015 189.52855
|
||||
50000 0.87491224 0.18892883 0 1.0556388 5.1156525 189.52855
|
||||
Loop time of 1.44806 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.323644 (22.3501)
|
||||
Neigh time (%) = 0.188659 (13.0284)
|
||||
Comm time (%) = 0.0994132 (6.86525)
|
||||
Outpt time (%) = 0.0299413 (2.06768)
|
||||
Other time (%) = 0.806405 (55.6885)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 66 ave 66 max 66 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 357 ave 357 max 357 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 357
|
||||
Ave neighs/atom = 2.23125
|
||||
Neighbor list builds = 5061
|
||||
Dangerous builds = 0
|
||||
@ -1,109 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
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 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 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.44461 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.4265 1.2042513 189.52855
|
||||
1000 1.1901402 0.24460463 0 1.4235873 5.6959913 189.52855
|
||||
2000 1.0676558 0.29863908 0 1.3562857 6.5349959 189.52855
|
||||
3000 1.0349254 0.23954534 0 1.2647683 5.3298059 189.52855
|
||||
4000 0.95484774 0.33528353 0 1.2811796 6.3000435 189.52855
|
||||
5000 1.0477226 0.30558513 0 1.3434853 5.9814336 189.52855
|
||||
6000 0.98794357 0.37185204 0 1.3505336 7.8681479 189.52855
|
||||
7000 0.92743096 0.33170602 0 1.2504423 6.7726369 189.52855
|
||||
8000 0.93326404 0.2545528 0 1.1790675 6.3131757 189.52855
|
||||
9000 0.90049777 0.29560758 0 1.1876632 6.0546506 189.52855
|
||||
10000 0.97436742 0.2298106 0 1.1950433 5.5447453 189.52855
|
||||
11000 0.86975175 0.27513258 0 1.1367304 6.1339055 189.52855
|
||||
12000 0.92970947 0.23320266 0 1.1541961 5.8532618 189.52855
|
||||
13000 0.86873551 0.23226394 0 1.0928551 6.2474467 189.52855
|
||||
14000 0.98280237 0.14309968 0 1.1166883 5.2118634 189.52855
|
||||
15000 0.94088149 0.22212741 0 1.1541881 4.6863471 189.52855
|
||||
16000 1.0089028 0.24336401 0 1.2428083 5.3409142 189.52855
|
||||
17000 0.95396192 0.2902509 0 1.2352694 6.3963061 189.52855
|
||||
18000 1.0497953 0.22627318 0 1.2662267 5.8330043 189.52855
|
||||
19000 0.90880181 0.38027855 0 1.2805603 7.1368588 189.52855
|
||||
20000 1.0449149 0.25905955 0 1.2941784 6.3284872 189.52855
|
||||
21000 1.0188599 0.25077902 0 1.2600872 5.8992217 189.52855
|
||||
22000 0.99437005 0.2960979 0 1.2811457 6.9917101 189.52855
|
||||
23000 0.95953352 0.32661477 0 1.2771527 6.8229379 189.52855
|
||||
24000 0.91308242 0.24598564 0 1.1505079 5.5900057 189.52855
|
||||
25000 0.81456053 0.32563745 0 1.1325615 5.9306789 189.52855
|
||||
26000 0.89143191 0.24958346 0 1.1326582 5.6766597 189.52855
|
||||
27000 0.99291791 0.19716705 0 1.1807764 5.8576091 189.52855
|
||||
28000 1.0145018 0.18935544 0 1.1943462 4.9603088 189.52855
|
||||
29000 0.93143557 0.28654591 0 1.2092493 6.6727916 189.52855
|
||||
30000 0.94255313 0.31317011 0 1.2468868 6.9692267 189.52855
|
||||
31000 0.95124748 0.29658452 0 1.2389141 6.8818591 189.52855
|
||||
32000 0.99513993 0.27394492 0 1.2597554 6.1858608 189.52855
|
||||
33000 0.92490824 0.27519526 0 1.1914325 6.4376302 189.52855
|
||||
34000 0.97539532 0.24786953 0 1.2141205 5.6681038 189.52855
|
||||
35000 0.98072928 0.22765466 0 1.1991896 5.8671454 189.52855
|
||||
36000 0.96792384 0.24720493 0 1.2060545 5.4404731 189.52855
|
||||
37000 1.01283 0.24621335 0 1.2495481 6.0808206 189.52855
|
||||
38000 0.94433304 0.26350532 0 1.1989852 5.6114578 189.52855
|
||||
39000 0.98396911 0.17767048 0 1.1524149 5.4573713 189.52855
|
||||
40000 0.96337969 0.17789197 0 1.13224 5.1184409 189.52855
|
||||
41000 0.89895527 0.20881808 0 1.0993456 4.9409758 189.52855
|
||||
42000 0.95220688 0.18270061 0 1.1259806 5.6483563 189.52855
|
||||
43000 0.86000073 0.25459443 0 1.1065327 6.2752265 189.52855
|
||||
44000 0.92143411 0.17461126 0 1.0874069 4.925504 189.52855
|
||||
45000 0.86646255 0.234748 0 1.0930875 5.4311296 189.52855
|
||||
46000 0.9860644 0.22534051 0 1.2021606 6.622256 189.52855
|
||||
47000 0.98774622 0.27618391 0 1.25467 5.9925752 189.52855
|
||||
48000 1.0140549 0.24275603 0 1.2473041 5.5398621 189.52855
|
||||
49000 1.0533143 0.23476006 0 1.2781995 5.7837367 189.52855
|
||||
50000 1.0475756 0.30719677 0 1.3449513 7.1533727 189.52855
|
||||
Loop time of 21.6124 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.119393 (0.552429)
|
||||
Neigh time (%) = 0.0645961 (0.298885)
|
||||
Comm time (%) = 14.4842 (67.018)
|
||||
Outpt time (%) = 0.0730151 (0.337839)
|
||||
Other time (%) = 6.87119 (31.7928)
|
||||
|
||||
Nlocal: 40 ave 42 max 39 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Nghost: 38 ave 40 max 35 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Neighs: 86 ave 94 max 74 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 344
|
||||
Ave neighs/atom = 2.15
|
||||
Neighbor list builds = 5072
|
||||
Dangerous builds = 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
@ -85,7 +85,7 @@ dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom tag type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.36032 Mbytes
|
||||
Memory usage per processor = 1.70365 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0028598 0 0 0.68791746 0.4628783 1142.8674
|
||||
1000 1 -0.37328511 0 0.31267068 1.3684627 1268.502
|
||||
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
23000 1 -0.36909747 0 0.31685831 0.9769748 1470.1647
|
||||
24000 1 -0.38163837 0 0.30431741 0.99582238 1458.5709
|
||||
25000 1 -0.38524202 0 0.30071376 0.96693615 1458.596
|
||||
Loop time of 3.18151 on 1 procs for 25000 steps with 769 atoms
|
||||
Loop time of 2.95816 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.885881 (27.8447)
|
||||
Neigh time (%) = 0.198662 (6.24426)
|
||||
Comm time (%) = 0.052001 (1.63448)
|
||||
Outpt time (%) = 0.45079 (14.1691)
|
||||
Other time (%) = 1.59418 (50.1075)
|
||||
Pair time (%) = 0.863224 (29.1811)
|
||||
Neigh time (%) = 0.197628 (6.68078)
|
||||
Comm time (%) = 0.0466022 (1.57538)
|
||||
Outpt time (%) = 0.271423 (9.17539)
|
||||
Other time (%) = 1.57928 (53.3874)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
@ -85,7 +85,7 @@ dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom tag type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.33138 Mbytes
|
||||
Memory usage per processor = 1.6747 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0005301 0 0 0.68631944 0.46180304 1142.8674
|
||||
1000 1 -0.2948784 0 0.39107738 1.1626002 1268.8767
|
||||
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
23000 1 -0.39885464 0 0.28710115 1.0286456 1449.9107
|
||||
24000 1 -0.40766765 0 0.27828813 1.138272 1451.4717
|
||||
25000 1 -0.36180623 0 0.32414956 0.91494742 1464.0945
|
||||
Loop time of 8.50579 on 4 procs for 25000 steps with 769 atoms
|
||||
Loop time of 9.24974 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.268214 (3.15331)
|
||||
Neigh time (%) = 0.0587357 (0.690537)
|
||||
Comm time (%) = 3.79294 (44.5924)
|
||||
Outpt time (%) = 0.297142 (3.49341)
|
||||
Other time (%) = 4.08876 (48.0703)
|
||||
Pair time (%) = 0.269292 (2.91135)
|
||||
Neigh time (%) = 0.0605692 (0.654821)
|
||||
Comm time (%) = 4.36665 (47.2083)
|
||||
Outpt time (%) = 0.31033 (3.35502)
|
||||
Other time (%) = 4.2429 (45.8705)
|
||||
|
||||
Nlocal: 192.25 ave 244 max 151 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
155
examples/peptide/log.peptide.22Jan08.linux.1
Normal file
155
examples/peptide/log.peptide.22Jan08.linux.1
Normal file
@ -0,0 +1,155 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 1 by 1 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 10648 3375 5808
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 19.2806 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 1.9580 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80751e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20437e-07
|
||||
10 1.111 6.23402e-07
|
||||
12 1.08 2.68046e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 3.9176 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 5.9178 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50912e-07
|
||||
8 1.08 6.58565e-08
|
||||
10 1.111 5.56675e-07
|
||||
12 1.08 1.99343e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 7.8301 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759
|
||||
---------------- Step 250 ----- CPU = 9.8341 (sec) ----------------
|
||||
TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7503
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78101e-06
|
||||
6 0.997001 3.5121e-06
|
||||
8 1.08 2.09172e-06
|
||||
10 1.111 5.64083e-06
|
||||
12 1.08 2.10195e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.62681e-06
|
||||
31 104.52 0.000805945
|
||||
---------------- Step 300 ----- CPU = 11.8338 (sec) ----------------
|
||||
TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537
|
||||
PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989
|
||||
E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646
|
||||
Loop time of 11.8338 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 9.14838 (77.307)
|
||||
Bond time (%) = 0.0331497 (0.280127)
|
||||
Kspce time (%) = 1.27265 (10.7543)
|
||||
Neigh time (%) = 1.18564 (10.0191)
|
||||
Comm time (%) = 0.0640588 (0.541319)
|
||||
Outpt time (%) = 0.00577974 (0.0488409)
|
||||
Other time (%) = 0.124176 (1.04933)
|
||||
|
||||
FFT time (% of Kspce) = 0.134997 (10.6076)
|
||||
FFT Gflps 3d 1d-only = 1.21865 1.86907
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11181 ave 11181 max 11181 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 708030 ave 708030 max 708030 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 708030
|
||||
Ave neighs/atom = 353.308
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
155
examples/peptide/log.peptide.22Jan08.linux.4
Normal file
155
examples/peptide/log.peptide.22Jan08.linux.4
Normal file
@ -0,0 +1,155 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 2 by 2 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 4312 960 3696
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 8.58908 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 0.6428 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80751e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20437e-07
|
||||
10 1.111 6.23402e-07
|
||||
12 1.08 2.68046e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 1.2863 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 1.9373 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50913e-07
|
||||
8 1.08 6.58567e-08
|
||||
10 1.111 5.56674e-07
|
||||
12 1.08 1.99344e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 2.5714 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
|
||||
---------------- Step 250 ----- CPU = 3.2272 (sec) ----------------
|
||||
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7499
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78101e-06
|
||||
6 0.997001 3.51215e-06
|
||||
8 1.08 2.09172e-06
|
||||
10 1.111 5.64082e-06
|
||||
12 1.08 2.10195e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.62685e-06
|
||||
31 104.52 0.000805946
|
||||
---------------- Step 300 ----- CPU = 3.8863 (sec) ----------------
|
||||
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
|
||||
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
|
||||
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
|
||||
Loop time of 3.88697 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 2.10925 (54.2645)
|
||||
Bond time (%) = 0.00993025 (0.255475)
|
||||
Kspce time (%) = 0.813088 (20.9183)
|
||||
Neigh time (%) = 0.259184 (6.66801)
|
||||
Comm time (%) = 0.390454 (10.0452)
|
||||
Outpt time (%) = 0.019382 (0.49864)
|
||||
Other time (%) = 0.285689 (7.34991)
|
||||
|
||||
FFT time (% of Kspce) = 0.243359 (29.9302)
|
||||
FFT Gflps 3d 1d-only = 0.676015 5.55305
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 6586.25 ave 6628 max 6548 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 177008 ave 180557 max 170209 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 708030
|
||||
Ave neighs/atom = 353.308
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,155 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 1 by 1 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268725
|
||||
grid = 15 15 15
|
||||
RMS precision = 4.85953e-05
|
||||
brick FFT buffer size/proc = 10648 3375 5808
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 19.8528 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779
|
||||
---------------- Step 50 ----- CPU = 1.9606 (sec) ----------------
|
||||
TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774
|
||||
E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80749e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20434e-07
|
||||
10 1.111 6.234e-07
|
||||
12 1.08 2.68045e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38002e-06
|
||||
31 104.52 0.000502303
|
||||
---------------- Step 100 ----- CPU = 3.9195 (sec) ----------------
|
||||
TotEng = -5257.9999 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.6988 E_long = -33906.5767 Press = -648.6633
|
||||
---------------- Step 150 ----- CPU = 5.9212 (sec) ----------------
|
||||
TotEng = -5287.2846 KinEng = 1098.6036 Temp = 273.0739
|
||||
PotEng = -6385.8882 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697
|
||||
E_coul = 26717.2713 E_long = -33907.2954 Press = -333.1850
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18838e-07
|
||||
6 0.997 1.50926e-07
|
||||
8 1.08 6.58607e-08
|
||||
10 1.111 5.5663e-07
|
||||
12 1.08 1.99359e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.5969e-06
|
||||
31 104.52 0.000388142
|
||||
---------------- Step 200 ----- CPU = 7.8333 (sec) ----------------
|
||||
TotEng = -5308.4510 KinEng = 1100.5111 Temp = 273.5480
|
||||
PotEng = -6408.9621 E_bond = 18.2713 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210
|
||||
E_coul = 26736.1280 E_long = -33902.4065 Press = -1470.4562
|
||||
---------------- Step 250 ----- CPU = 9.8434 (sec) ----------------
|
||||
TotEng = -5294.1869 KinEng = 1071.1638 Temp = 266.2533
|
||||
PotEng = -6365.3507 E_bond = 14.2025 E_angle = 39.1971
|
||||
E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6323
|
||||
E_coul = 26713.7588 E_long = -33908.7351 Press = -187.8267
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78194e-06
|
||||
6 0.997001 3.51756e-06
|
||||
8 1.08 2.09218e-06
|
||||
10 1.111 5.64208e-06
|
||||
12 1.08 2.10271e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.6303e-06
|
||||
31 104.52 0.000806088
|
||||
---------------- Step 300 ----- CPU = 11.8512 (sec) ----------------
|
||||
TotEng = -5251.4345 KinEng = 1123.4544 Temp = 279.2509
|
||||
PotEng = -6374.8890 E_bond = 14.2234 E_angle = 38.4645
|
||||
E_dihed = 18.1397 E_impro = 2.3705 E_vdwl = 715.5940
|
||||
E_coul = 26745.4502 E_long = -33909.1312 Press = -467.2462
|
||||
Loop time of 11.8512 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 9.17722 (77.4371)
|
||||
Bond time (%) = 0.032975 (0.278241)
|
||||
Kspce time (%) = 1.24933 (10.5418)
|
||||
Neigh time (%) = 1.19696 (10.0999)
|
||||
Comm time (%) = 0.0635979 (0.536637)
|
||||
Outpt time (%) = 0.00585294 (0.0493869)
|
||||
Other time (%) = 0.125263 (1.05696)
|
||||
|
||||
FFT time (% of Kspce) = 0.137701 (11.022)
|
||||
FFT Gflps 3d 1d-only = 1.19472 1.73748
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11181 ave 11181 max 11181 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 708035 ave 708035 max 708035 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 708035
|
||||
Ave neighs/atom = 353.311
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,155 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 2 by 2 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268725
|
||||
grid = 15 15 15
|
||||
RMS precision = 4.85953e-05
|
||||
brick FFT buffer size/proc = 4312 960 3696
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 8.85611 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779
|
||||
---------------- Step 50 ----- CPU = 0.6124 (sec) ----------------
|
||||
TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774
|
||||
E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80749e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20434e-07
|
||||
10 1.111 6.234e-07
|
||||
12 1.08 2.68045e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502303
|
||||
---------------- Step 100 ----- CPU = 1.2254 (sec) ----------------
|
||||
TotEng = -5258.0000 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.6987 E_long = -33906.5767 Press = -648.6636
|
||||
---------------- Step 150 ----- CPU = 1.8475 (sec) ----------------
|
||||
TotEng = -5287.2847 KinEng = 1098.6037 Temp = 273.0739
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697
|
||||
E_coul = 26717.2711 E_long = -33907.2954 Press = -333.1859
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18839e-07
|
||||
6 0.997 1.50927e-07
|
||||
8 1.08 6.58611e-08
|
||||
10 1.111 5.56632e-07
|
||||
12 1.08 1.9936e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388142
|
||||
---------------- Step 200 ----- CPU = 2.4493 (sec) ----------------
|
||||
TotEng = -5308.4511 KinEng = 1100.5113 Temp = 273.5481
|
||||
PotEng = -6408.9624 E_bond = 18.2713 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210
|
||||
E_coul = 26736.1278 E_long = -33902.4066 Press = -1470.4580
|
||||
---------------- Step 250 ----- CPU = 3.0756 (sec) ----------------
|
||||
TotEng = -5294.1873 KinEng = 1071.1641 Temp = 266.2534
|
||||
PotEng = -6365.3514 E_bond = 14.2025 E_angle = 39.1971
|
||||
E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6318
|
||||
E_coul = 26713.7588 E_long = -33908.7352 Press = -187.8351
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78197e-06
|
||||
6 0.997001 3.51723e-06
|
||||
8 1.08 2.0922e-06
|
||||
10 1.111 5.64213e-06
|
||||
12 1.08 2.10273e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.62995e-06
|
||||
31 104.52 0.000806064
|
||||
---------------- Step 300 ----- CPU = 3.7065 (sec) ----------------
|
||||
TotEng = -5251.4330 KinEng = 1123.4533 Temp = 279.2506
|
||||
PotEng = -6374.8862 E_bond = 14.2234 E_angle = 38.4647
|
||||
E_dihed = 18.1396 E_impro = 2.3705 E_vdwl = 715.5950
|
||||
E_coul = 26745.4518 E_long = -33909.1313 Press = -467.1982
|
||||
Loop time of 3.70711 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 2.18903 (59.0496)
|
||||
Bond time (%) = 0.00968528 (0.261263)
|
||||
Kspce time (%) = 0.71101 (19.1797)
|
||||
Neigh time (%) = 0.262713 (7.08675)
|
||||
Comm time (%) = 0.290988 (7.84946)
|
||||
Outpt time (%) = 0.0158433 (0.427376)
|
||||
Other time (%) = 0.227835 (6.14591)
|
||||
|
||||
FFT time (% of Kspce) = 0.205879 (28.9559)
|
||||
FFT Gflps 3d 1d-only = 0.79908 5.83701
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 6586.25 ave 6628 max 6548 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 177008 ave 180558 max 170209 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 708033
|
||||
Ave neighs/atom = 353.31
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
@ -36,7 +36,7 @@ compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 0.527641 Mbytes
|
||||
Memory usage per processor = 3.27422 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
@ -64,13 +64,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
23000 3000 422.1483 32.45423 6600
|
||||
24000 3000 365.17401 21.632169 6600
|
||||
25000 3000 220.87181 24.123943 6600
|
||||
Loop time of 20.8015 on 1 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 20.7499 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 13.5293 (65.04)
|
||||
Neigh time (%) = 1.7355 (8.34312)
|
||||
Comm time (%) = 0.362958 (1.74487)
|
||||
Outpt time (%) = 0.0653119 (0.313977)
|
||||
Other time (%) = 5.10844 (24.5581)
|
||||
Pair time (%) = 13.5449 (65.2771)
|
||||
Neigh time (%) = 1.67646 (8.07935)
|
||||
Comm time (%) = 0.364293 (1.75563)
|
||||
Outpt time (%) = 0.0648448 (0.312507)
|
||||
Other time (%) = 5.09938 (24.5754)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -87,7 +87,7 @@ Dangerous builds = 0
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 7.69842 Mbytes
|
||||
Memory usage per processor = 10.1398 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
25000 3000 220.87181 24.123943 6600
|
||||
26000 3000 108.79862 20.458515 6600
|
||||
@ -115,13 +115,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
48000 3000 16081.514 219.64212 6600
|
||||
49000 3000 17731.002 236.51098 6600
|
||||
50000 3000 19431.348 255.96964 6600
|
||||
Loop time of 40.1159 on 1 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 40.4029 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 28.4889 (71.0164)
|
||||
Neigh time (%) = 2.6353 (6.56922)
|
||||
Comm time (%) = 0.760837 (1.8966)
|
||||
Outpt time (%) = 0.104815 (0.261282)
|
||||
Other time (%) = 8.12609 (20.2565)
|
||||
Pair time (%) = 28.6386 (70.8825)
|
||||
Neigh time (%) = 2.64738 (6.55244)
|
||||
Comm time (%) = 0.784085 (1.94067)
|
||||
Outpt time (%) = 0.108553 (0.268677)
|
||||
Other time (%) = 8.22431 (20.3558)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
@ -36,7 +36,7 @@ compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 0.402763 Mbytes
|
||||
Memory usage per processor = 3.14935 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
@ -64,13 +64,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
23000 3000 438.80433 35.866677 6600
|
||||
24000 3000 350.60693 23.380222 6600
|
||||
25000 3000 232.00186 22.76523 6600
|
||||
Loop time of 12.1254 on 4 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 13.1865 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 3.55275 (29.3002)
|
||||
Neigh time (%) = 0.425442 (3.50869)
|
||||
Comm time (%) = 4.28617 (35.3488)
|
||||
Outpt time (%) = 0.0881629 (0.727095)
|
||||
Other time (%) = 3.77284 (31.1152)
|
||||
Pair time (%) = 3.85555 (29.2386)
|
||||
Neigh time (%) = 0.421859 (3.19917)
|
||||
Comm time (%) = 5.00618 (37.9644)
|
||||
Outpt time (%) = 0.0909717 (0.689884)
|
||||
Other time (%) = 3.81195 (28.908)
|
||||
|
||||
Nlocal: 750 ave 763 max 730 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
@ -87,7 +87,7 @@ Dangerous builds = 0
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 7.16248 Mbytes
|
||||
Memory usage per processor = 9.90906 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
25000 3000 232.00186 22.76523 6600
|
||||
26000 3000 106.03482 19.110968 6600
|
||||
@ -115,13 +115,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
48000 3000 17394.628 231.95039 6600
|
||||
49000 3000 19056.668 255.27889 6600
|
||||
50000 3000 20908.007 287.26263 6600
|
||||
Loop time of 18.123 on 4 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 19.7873 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 7.73321 (42.6708)
|
||||
Neigh time (%) = 0.679242 (3.74796)
|
||||
Comm time (%) = 4.89283 (26.998)
|
||||
Outpt time (%) = 0.131401 (0.72505)
|
||||
Other time (%) = 4.68628 (25.8583)
|
||||
Pair time (%) = 8.2543 (41.7152)
|
||||
Neigh time (%) = 0.681514 (3.44421)
|
||||
Comm time (%) = 5.89918 (29.813)
|
||||
Outpt time (%) = 0.13265 (0.670383)
|
||||
Other time (%) = 4.81962 (24.3572)
|
||||
|
||||
Nlocal: 750 ave 760 max 743 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 0.378925 Mbytes
|
||||
Memory usage per processor = 3.12551 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 348.20549 0 5000
|
||||
@ -68,13 +68,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
23000 1000 8.3300727 3.1535324 5000
|
||||
24000 1000 5.3845351 1.4196696 5000
|
||||
25000 1000 3.436019 0.90458586 5000
|
||||
Loop time of 7.04834 on 1 procs for 25000 steps with 1000 atoms
|
||||
Loop time of 7.10731 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 3.86725 (54.8675)
|
||||
Neigh time (%) = 0.377774 (5.35976)
|
||||
Comm time (%) = 0.0143523 (0.203627)
|
||||
Outpt time (%) = 0.116994 (1.65988)
|
||||
Other time (%) = 2.67197 (37.9092)
|
||||
Pair time (%) = 3.94757 (55.5425)
|
||||
Neigh time (%) = 0.374912 (5.27501)
|
||||
Comm time (%) = 0.0137208 (0.193051)
|
||||
Outpt time (%) = 0.114302 (1.60824)
|
||||
Other time (%) = 2.6568 (37.3812)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 0.352085 Mbytes
|
||||
Memory usage per processor = 3.09867 Mbytes
|
||||
Step Atoms KinEng RotKEgrn Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 348.20549 0 5000
|
||||
@ -68,13 +68,13 @@ Step Atoms KinEng RotKEgrn Volume
|
||||
23000 1000 7.4178622 2.1905651 5000
|
||||
24000 1000 4.6531861 1.0674461 5000
|
||||
25000 1000 2.6666049 0.68062336 5000
|
||||
Loop time of 9.62136 on 4 procs for 25000 steps with 1000 atoms
|
||||
Loop time of 9.60115 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 0.98827 (10.2716)
|
||||
Neigh time (%) = 0.0966545 (1.00458)
|
||||
Comm time (%) = 4.10397 (42.6548)
|
||||
Outpt time (%) = 0.137718 (1.43137)
|
||||
Other time (%) = 4.29474 (44.6376)
|
||||
Pair time (%) = 1.08202 (11.2697)
|
||||
Neigh time (%) = 0.110134 (1.14709)
|
||||
Comm time (%) = 3.93212 (40.9546)
|
||||
Outpt time (%) = 0.141791 (1.47682)
|
||||
Other time (%) = 4.33509 (45.1518)
|
||||
|
||||
Nlocal: 250 ave 503 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.43563 Mbytes
|
||||
Memory usage per processor = 1.62637 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||
50 14910.685 571.71558 0 5265.82 32.006171
|
||||
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
9900 16738.489 -0.00024984585 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 0.238152 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 0.235085 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0150669 (6.32658)
|
||||
Neigh time (%) = 0.0412273 (17.3114)
|
||||
Comm time (%) = 0.0171158 (7.18694)
|
||||
Outpt time (%) = 0.0322838 (13.556)
|
||||
Other time (%) = 0.132458 (55.6191)
|
||||
Pair time (%) = 0.0157146 (6.68466)
|
||||
Neigh time (%) = 0.0421674 (17.9371)
|
||||
Comm time (%) = 0.0163469 (6.95363)
|
||||
Outpt time (%) = 0.0261998 (11.1448)
|
||||
Other time (%) = 0.134656 (57.2798)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.24703 Mbytes
|
||||
Memory usage per processor = 1.59069 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||
50 14910.685 571.71558 0 5265.82 32.006171
|
||||
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
9900 16738.489 -0.00024984583 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 3.81069 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 4.3193 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0082444 (0.216349)
|
||||
Neigh time (%) = 0.016715 (0.438635)
|
||||
Comm time (%) = 2.8372 (74.4536)
|
||||
Outpt time (%) = 0.140581 (3.68912)
|
||||
Other time (%) = 0.807955 (21.2023)
|
||||
Pair time (%) = 0.00839633 (0.194391)
|
||||
Neigh time (%) = 0.0188292 (0.435933)
|
||||
Comm time (%) = 3.17395 (73.4829)
|
||||
Outpt time (%) = 0.168198 (3.89411)
|
||||
Other time (%) = 0.949927 (21.9926)
|
||||
|
||||
Nlocal: 20.25 ave 38 max 3 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.51254 Mbytes
|
||||
Memory usage per processor = 1.70328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
@ -206,101 +206,101 @@ Step Temp E_pair E_mol TotEng Press
|
||||
5950 21562.393 87.966931 0 3681.6991 -7.0807503
|
||||
6000 21737.026 58.960399 0 3681.798 0.35986633
|
||||
6050 17665.146 736.87753 0 3681.0686 5.2353386
|
||||
6100 21598.518 82.139113 0 3681.8921 -1.2295188
|
||||
6150 18494 598.69844 0 3681.0318 -0.20557282
|
||||
6100 21598.518 82.139112 0 3681.8921 -1.2295188
|
||||
6150 18494 598.69844 0 3681.0318 -0.20557276
|
||||
6200 21389.01 117.09447 0 3681.9295 -3.924552
|
||||
6250 16832.48 875.20604 0 3680.6194 9.2758216
|
||||
6250 16832.48 875.20604 0 3680.6194 9.2758218
|
||||
6300 20843.101 207.89957 0 3681.7497 -19.64557
|
||||
6350 21327.871 127.43497 0 3682.0802 4.7716137
|
||||
6400 21608.557 80.648523 0 3682.0746 -4.5491081
|
||||
6450 21032.73 176.63135 0 3682.0864 3.6489021
|
||||
6500 20344.986 290.89434 0 3681.7254 9.8516518
|
||||
6550 19678.627 402.78524 0 3682.5563 -1.8297703
|
||||
6600 17295.165 800.41144 0 3682.9389 3.6350734
|
||||
6650 20548.144 257.97867 0 3682.6693 -42.053008
|
||||
6700 21960.005 22.70154 0 3682.7024 -0.95498082
|
||||
6750 21729.937 61.095999 0 3682.7522 4.8631654
|
||||
6800 18818.032 546.40725 0 3682.7459 21.542505
|
||||
6850 21180.87 152.66415 0 3682.8092 0.94210334
|
||||
6900 21017.834 180.10104 0 3683.0734 -4.8512427
|
||||
6950 20249.327 308.22455 0 3683.1124 -2.697047
|
||||
7000 16804.403 881.69219 0 3682.4261 1.8672814
|
||||
7050 20279.657 302.98951 0 3682.9324 2.2881958
|
||||
7100 21600.327 82.434325 0 3682.4888 -0.71488733
|
||||
7150 16021.897 1012.606 0 3682.9221 56.583357
|
||||
7200 21585.876 84.673045 0 3682.319 1.0609522
|
||||
7250 21866.079 38.365393 0 3682.7118 -20.485438
|
||||
7300 21718.522 62.96656 0 3682.7202 -15.804724
|
||||
7350 18341.807 626.1345 0 3683.1024 -3.0449167
|
||||
7400 17584.61 752.59621 0 3683.3646 -15.502055
|
||||
7450 14531.787 1262.0109 0 3683.9753 21.248245
|
||||
7500 15820.654 1048.125 0 3684.9007 25.17849
|
||||
7550 17615.435 746.54205 0 3682.4478 39.804447
|
||||
7600 19761.3 389.1266 0 3682.6767 9.5147819
|
||||
7650 21454.416 107.12031 0 3682.8563 -9.9559239
|
||||
7700 20197.058 316.83603 0 3683.0124 4.742474
|
||||
7750 18807.044 548.13594 0 3682.6432 28.005474
|
||||
7800 19142.369 492.54373 0 3682.9385 8.0093606
|
||||
7850 20323.38 295.59155 0 3682.8216 -11.06537
|
||||
7900 21545.556 92.010592 0 3682.9367 -20.340577
|
||||
7950 19983.399 352.34443 0 3682.9109 -1.0225883
|
||||
8000 18596.322 582.97129 0 3682.3583 -9.2255788
|
||||
8050 20071.141 337.84552 0 3683.0357 -22.138623
|
||||
8100 19430.684 444.54545 0 3682.9929 6.6236217
|
||||
8150 20966.595 188.10226 0 3682.5347 0.45037469
|
||||
8200 17353.785 789.82642 0 3682.124 -5.4857745
|
||||
8250 20790.41 218.01546 0 3683.0838 -3.401976
|
||||
8300 19579.367 419.49834 0 3682.7262 -5.6214778
|
||||
8350 21231.377 144.24913 0 3682.812 -2.4552635
|
||||
8400 20994.314 183.90301 0 3682.9554 0.095071995
|
||||
8450 17006.14 848.95454 0 3683.3113 13.762064
|
||||
8500 20588.71 251.32651 0 3682.7781 6.2169302
|
||||
8550 17119.312 829.02788 0 3682.2466 21.594764
|
||||
8600 19955.648 356.49634 0 3682.4377 -4.2906986
|
||||
8650 20064.555 338.86026 0 3682.9528 2.4418342
|
||||
8700 21815.373 47.176006 0 3683.0715 -10.65532
|
||||
8750 19573.166 420.69112 0 3682.8854 -11.86288
|
||||
8800 19075.224 503.94623 0 3683.1503 -2.9075047
|
||||
8850 19983.103 352.29079 0 3682.808 -6.5233901
|
||||
8900 21628.756 78.40147 0 3683.1941 -23.213756
|
||||
8950 20768.076 221.96991 0 3683.3158 -12.848999
|
||||
9000 18769.52 554.95281 0 3683.2062 -1.2516853
|
||||
9050 20418.925 279.70082 0 3682.8549 15.795059
|
||||
9100 21235.492 144.16577 0 3683.4144 -2.8745449
|
||||
9150 20308.163 298.5357 0 3683.2296 10.175426
|
||||
9200 20488.93 268.90566 0 3683.7273 2.9744326
|
||||
9250 17939.75 693.95577 0 3683.914 12.605468
|
||||
9300 19961.431 356.63888 0 3683.544 1.1526025
|
||||
9350 20418.7 281.34639 0 3684.4631 3.5224017
|
||||
9400 21756.794 58.517344 0 3684.6496 -1.2543867
|
||||
9450 20929.831 196.58312 0 3684.8883 0.61816446
|
||||
9500 21842.678 44.698866 0 3685.1452 0.23812689
|
||||
9550 21396.395 119.31226 0 3685.3781 2.9019136
|
||||
9600 21695.084 69.592359 0 3685.4397 0.68235849
|
||||
9650 19127.666 497.51185 0 3685.4562 23.414175
|
||||
9700 21230.062 147.665 0 3686.0087 -12.323134
|
||||
9750 20439.098 279.59746 0 3686.1138 -11.130897
|
||||
9800 21259.664 142.88258 0 3686.16 -4.3304364
|
||||
9850 19603.642 418.95384 0 3686.2275 -13.94962
|
||||
9900 17158.838 827.02756 0 3686.8339 -20.351863
|
||||
9950 18889.705 537.16225 0 3685.4464 4.9756305
|
||||
10000 19780.534 387.817 0 3684.5727 -8.8256708
|
||||
Loop time of 7.28886 on 1 procs for 10000 steps with 81 atoms
|
||||
6350 21327.871 127.43496 0 3682.0802 4.7716132
|
||||
6400 21608.557 80.648525 0 3682.0746 -4.5491082
|
||||
6450 21032.73 176.63135 0 3682.0864 3.6489024
|
||||
6500 20344.987 290.8943 0 3681.7254 9.8516499
|
||||
6550 19678.626 402.78527 0 3682.5563 -1.8297694
|
||||
6600 17295.165 800.41146 0 3682.9389 3.6350738
|
||||
6650 20548.144 257.97873 0 3682.6693 -42.05301
|
||||
6700 21960.005 22.701541 0 3682.7024 -0.95498029
|
||||
6750 21729.937 61.096002 0 3682.7522 4.8631652
|
||||
6800 18818.035 546.40671 0 3682.7459 21.54246
|
||||
6850 21180.871 152.66411 0 3682.8092 0.94209582
|
||||
6900 21017.832 180.10147 0 3683.0734 -4.8512515
|
||||
6950 20249.329 308.2243 0 3683.1124 -2.6970441
|
||||
7000 16804.378 881.69654 0 3682.4261 1.8674304
|
||||
7050 20279.639 302.9926 0 3682.9324 2.2882089
|
||||
7100 21600.318 82.43581 0 3682.4888 -0.71486428
|
||||
7150 16021.959 1012.5955 0 3682.9219 56.58285
|
||||
7200 21585.896 84.669721 0 3682.319 1.060683
|
||||
7250 21866.085 38.36431 0 3682.7118 -20.485419
|
||||
7300 21718.518 62.967065 0 3682.7201 -15.805437
|
||||
7350 18342.257 626.05933 0 3683.1022 -3.043995
|
||||
7400 17585.563 752.4367 0 3683.3638 -15.498606
|
||||
7450 14528.846 1262.5094 0 3683.9838 21.254966
|
||||
7500 15820.666 1048.1264 0 3684.904 25.125876
|
||||
7550 17630.095 744.07477 0 3682.4239 39.589015
|
||||
7600 19755.97 390.01252 0 3682.6742 9.5527462
|
||||
7650 21458.765 106.39492 0 3682.8557 -9.936815
|
||||
7700 20195.194 317.14575 0 3683.0115 4.7293356
|
||||
7750 18732.191 560.63272 0 3682.6646 29.587235
|
||||
7800 19116.166 496.9194 0 3682.9471 8.01901
|
||||
7850 20280.124 302.81132 0 3682.8321 -11.043326
|
||||
7900 21584.811 85.465061 0 3682.9335 -20.236362
|
||||
7950 19984.439 352.33839 0 3683.0782 -1.5496264
|
||||
8000 18125.139 661.57474 0 3682.4312 -4.8267022
|
||||
8050 19855.454 373.83997 0 3683.0824 -22.955733
|
||||
8100 20400.376 282.70579 0 3682.7684 2.0217495
|
||||
8150 20845.356 208.15672 0 3682.3827 -4.1597311
|
||||
8200 20205.92 314.8131 0 3682.4664 -5.9347186
|
||||
8250 18738.9 560.91355 0 3684.0635 2.0453533
|
||||
8300 18607.944 580.69362 0 3682.0176 8.2163881
|
||||
8350 16196.778 985.05148 0 3684.5144 8.3636546
|
||||
8400 17585.741 752.82214 0 3683.779 -19.614442
|
||||
8450 19511.86 430.32203 0 3682.2986 5.0608865
|
||||
8500 20344.705 291.77489 0 3682.559 8.8918697
|
||||
8550 19569.705 421.04089 0 3682.6585 8.4785194
|
||||
8600 20289.223 300.95145 0 3682.4886 -3.9742259
|
||||
8650 20379.787 286.55509 0 3683.1863 2.4827334
|
||||
8700 21154.115 157.61851 0 3683.3043 -16.912866
|
||||
8750 21472.217 104.41783 0 3683.1206 -21.300046
|
||||
8800 21760.162 55.671759 0 3682.3654 -0.75786283
|
||||
8850 20692.844 232.77873 0 3681.5861 6.3078965
|
||||
8900 20153.783 322.18497 0 3681.1488 8.7099041
|
||||
8950 19227.235 476.49095 0 3681.0302 7.8953617
|
||||
9000 20017.406 344.69787 0 3680.9322 4.6812502
|
||||
9050 21920.802 27.552335 0 3681.0194 -10.804625
|
||||
9100 15935.584 1026.2618 0 3682.1926 22.793783
|
||||
9150 21442.198 106.89206 0 3680.5917 -11.609027
|
||||
9200 19035.95 507.80063 0 3680.459 -4.9227937
|
||||
9250 20697.672 230.59419 0 3680.2062 -15.921697
|
||||
9300 19859.816 369.18531 0 3679.1546 13.040337
|
||||
9350 21181.669 149.7683 0 3680.0465 -15.76144
|
||||
9400 20944.752 188.76152 0 3679.5535 -2.2751162
|
||||
9450 20241.642 305.75441 0 3679.3615 4.6023616
|
||||
9500 17745.73 721.6338 0 3679.2554 5.0753949
|
||||
9550 18246.781 638.2829 0 3679.413 1.0522421
|
||||
9600 20638.149 239.65443 0 3679.3459 4.3928288
|
||||
9650 18215.957 643.21932 0 3679.2121 24.221766
|
||||
9700 20328.363 290.95626 0 3679.0168 -0.15311046
|
||||
9750 20900.251 195.40818 0 3678.7834 -7.254656
|
||||
9800 20740.739 221.81279 0 3678.6027 -0.25607258
|
||||
9850 21538.915 88.737884 0 3678.5571 1.9528485
|
||||
9900 19690.077 396.95803 0 3678.6375 1.6169288
|
||||
9950 20574.352 249.26902 0 3678.3277 5.9594646
|
||||
10000 20861.51 201.85286 0 3678.7712 -0.64028741
|
||||
Loop time of 7.25136 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.286603 (3.93207)
|
||||
Neigh time (%) = 0.125768 (1.72548)
|
||||
Comm time (%) = 0.0176864 (0.242649)
|
||||
Outpt time (%) = 0.0288253 (0.39547)
|
||||
Other time (%) = 6.82998 (93.7043)
|
||||
Pair time (%) = 0.280846 (3.87301)
|
||||
Neigh time (%) = 0.125411 (1.72948)
|
||||
Comm time (%) = 0.0173204 (0.238857)
|
||||
Outpt time (%) = 0.0274284 (0.378252)
|
||||
Other time (%) = 6.80035 (93.7804)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 64 ave 64 max 64 min
|
||||
Nghost: 72 ave 72 max 72 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1018 ave 1018 max 1018 min
|
||||
Neighs: 1038 ave 1038 max 1038 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1018
|
||||
Ave neighs/atom = 12.5679
|
||||
Neighbor list builds = 990
|
||||
Dangerous builds = 920
|
||||
Total # of neighbors = 1038
|
||||
Ave neighs/atom = 12.8148
|
||||
Neighbor list builds = 991
|
||||
Dangerous builds = 926
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.32349 Mbytes
|
||||
Memory usage per processor = 1.66715 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
@ -221,86 +221,86 @@ Step Temp E_pair E_mol TotEng Press
|
||||
6700 20048.902 344.57156 0 3686.0552 5.4710406
|
||||
6750 19514.781 433.21286 0 3685.6764 -2.1603719
|
||||
6800 16180.331 990.63515 0 3687.357 39.735611
|
||||
6850 19840.599 379.89398 0 3686.6604 2.2347727
|
||||
6900 19953.112 361.20748 0 3686.7261 -0.46915332
|
||||
6850 19840.599 379.89398 0 3686.6604 2.2347728
|
||||
6900 19953.112 361.20748 0 3686.7261 -0.46915334
|
||||
6950 19137.537 497.33803 0 3686.9276 -1.4982013
|
||||
7000 20429.395 281.81168 0 3686.7108 3.4039584
|
||||
7050 20467.147 275.61561 0 3686.8067 2.9208488
|
||||
7100 19080.701 505.64775 0 3685.7645 12.174506
|
||||
7150 18840.308 545.83722 0 3685.8886 -6.6402162
|
||||
7000 20429.395 281.81167 0 3686.7108 3.4039582
|
||||
7050 20467.147 275.61561 0 3686.8067 2.9208489
|
||||
7100 19080.701 505.64774 0 3685.7645 12.174506
|
||||
7150 18840.308 545.83721 0 3685.8886 -6.6402164
|
||||
7200 21125.322 165.63742 0 3686.5244 -12.447263
|
||||
7250 21920.551 33.452669 0 3686.8779 -10.072615
|
||||
7300 21189.411 155.39428 0 3686.9628 -4.867636
|
||||
7350 21124.285 166.49632 0 3687.2104 4.2436658
|
||||
7400 20355.482 294.78502 0 3687.3653 4.6061237
|
||||
7450 21093.692 171.68559 0 3687.301 6.0558886
|
||||
7500 20270.87 308.63454 0 3687.1128 6.2719558
|
||||
7550 19433.605 448.40614 0 3687.3404 -5.6016336
|
||||
7600 20240.235 312.79213 0 3686.1647 -3.0011634
|
||||
7650 19792.15 387.11218 0 3685.8039 -10.580568
|
||||
7700 14157.397 1328.0944 0 3687.6605 32.611302
|
||||
7750 17338.66 796.45586 0 3686.2326 0.86218444
|
||||
7800 19338.869 460.76713 0 3683.912 -1.4462852
|
||||
7850 16029.154 1015.1258 0 3686.6516 14.035556
|
||||
7900 19626.602 415.68252 0 3686.7829 20.7258
|
||||
7950 18138.796 663.47543 0 3686.608 -32.528083
|
||||
8000 19002.116 521.00339 0 3688.0227 -28.12064
|
||||
8050 18003.774 686.40425 0 3687.0332 4.743552
|
||||
8100 18532.39 598.44513 0 3687.1769 9.0148457
|
||||
8150 20314.631 301.43397 0 3687.2057 2.0305154
|
||||
8200 20154.535 328.67356 0 3687.7628 -8.074052
|
||||
8250 19886.764 372.84138 0 3687.3021 -13.298326
|
||||
8300 21173.923 158.5106 0 3687.4978 -9.5518251
|
||||
8350 20445.101 280.17375 0 3687.6906 -2.3370914
|
||||
8400 18222.748 650.77372 0 3687.8984 20.90977
|
||||
8450 21253.237 145.53122 0 3687.7374 0.35292148
|
||||
8500 21842.717 47.582861 0 3688.0357 -20.238334
|
||||
8550 21685.26 73.781781 0 3687.9918 -9.2796899
|
||||
8600 19345.855 462.76597 0 3687.0751 -0.58665986
|
||||
8650 21316.163 135.13667 0 3687.8306 -1.6957573
|
||||
8700 21369.058 126.57065 0 3688.0802 -10.860311
|
||||
8750 19781.049 391.32282 0 3688.1644 3.1612253
|
||||
8800 21385.108 124.02099 0 3688.2056 -3.4873264
|
||||
8850 19278.553 475.13162 0 3688.2238 0.81910384
|
||||
8900 17369.506 793.84236 0 3688.7601 -40.628244
|
||||
8950 16094.196 1006.0117 0 3688.3778 2.0629743
|
||||
9000 20521.147 267.79738 0 3687.9885 -3.6336176
|
||||
9050 20788.601 223.45804 0 3688.2248 -4.2888103
|
||||
9100 17617.296 751.88551 0 3688.1015 19.580811
|
||||
9150 18662.735 578.262 0 3688.7178 4.4307687
|
||||
9200 21376.859 125.565 0 3688.3748 -4.9060456
|
||||
9250 20291.289 305.94782 0 3687.8293 2.2695943
|
||||
9300 19652.933 412.35425 0 3687.8431 -11.173517
|
||||
9350 21711.377 69.686312 0 3688.2492 -0.89185439
|
||||
9400 20721.11 234.3196 0 3687.838 -5.0034652
|
||||
9450 19869.461 376.50024 0 3688.0771 -4.0484674
|
||||
9500 20778.093 224.82968 0 3687.8453 -9.3419141
|
||||
9550 19349.521 463.49677 0 3688.4169 7.2821763
|
||||
9600 19950.596 363.37558 0 3688.4749 4.4951051
|
||||
9650 17950.344 696.57233 0 3688.2963 -2.1058784
|
||||
9700 19303.443 470.20976 0 3687.4503 7.3745293
|
||||
9750 19575.95 425.60491 0 3688.2633 4.6587833
|
||||
9800 20232.638 316.28985 0 3688.3962 -6.8119778
|
||||
9850 18315.685 626.61681 0 3679.2309 44.209006
|
||||
9900 18696.301 573.87582 0 3689.926 -13.107664
|
||||
9950 16210.946 987.6856 0 3689.51 7.8659726
|
||||
10000 18868.537 545.24307 0 3689.9992 -11.496391
|
||||
Loop time of 11.3242 on 4 procs for 10000 steps with 81 atoms
|
||||
7250 21920.551 33.452671 0 3686.8779 -10.072614
|
||||
7300 21189.411 155.39429 0 3686.9628 -4.8676358
|
||||
7350 21124.285 166.49631 0 3687.2104 4.2436664
|
||||
7400 20355.482 294.78497 0 3687.3653 4.6061221
|
||||
7450 21093.692 171.68559 0 3687.301 6.0558915
|
||||
7500 20270.87 308.63445 0 3687.1128 6.2719486
|
||||
7550 19433.602 448.40677 0 3687.3404 -5.6016357
|
||||
7600 20240.238 312.79173 0 3686.1647 -3.0011467
|
||||
7650 19792.109 387.119 0 3685.8039 -10.580457
|
||||
7700 14157.419 1328.0907 0 3687.6605 32.611071
|
||||
7750 17338.754 796.44034 0 3686.2326 0.86175706
|
||||
7800 19338.946 460.75469 0 3683.9123 -1.447495
|
||||
7850 16030.091 1014.9705 0 3686.6524 14.019933
|
||||
7900 19628.33 415.39423 0 3686.7825 20.701791
|
||||
7950 18150.717 661.47911 0 3686.5986 -32.476748
|
||||
8000 19007.599 520.08749 0 3688.0206 -28.168071
|
||||
8050 17980.675 690.25759 0 3687.0368 4.4511504
|
||||
8100 17755.592 727.97864 0 3687.244 14.484039
|
||||
8150 19719.036 401.12252 0 3687.6285 10.139703
|
||||
8200 20206.271 319.78443 0 3687.4963 2.6525333
|
||||
8250 19142.437 497.06826 0 3687.4744 -6.9317419
|
||||
8300 20331.241 299.00742 0 3687.5477 -0.95816396
|
||||
8350 20774.563 225.32684 0 3687.754 4.8719815
|
||||
8400 19985.962 356.99081 0 3687.9846 4.8325753
|
||||
8450 20275.354 308.64721 0 3687.8729 -7.8397818
|
||||
8500 21079.156 174.56708 0 3687.7598 -13.823972
|
||||
8550 20709.01 236.36299 0 3687.8647 0.40092021
|
||||
8600 19170.162 492.90906 0 3687.9361 -11.472935
|
||||
8650 21372.968 125.61953 0 3687.7809 -10.410552
|
||||
8700 18221.303 651.84494 0 3688.7287 8.2187226
|
||||
8750 20642.357 247.40387 0 3687.7968 0.7210003
|
||||
8800 16335.403 966.18976 0 3688.757 39.333007
|
||||
8850 19371.075 459.85041 0 3688.3628 -3.8523819
|
||||
8900 17301.339 805.68567 0 3689.2422 28.65235
|
||||
8950 20681.779 241.47417 0 3688.4373 -4.118774
|
||||
9000 20254.54 312.02857 0 3687.7852 -12.844695
|
||||
9050 20345.188 297.61274 0 3688.4773 6.0688854
|
||||
9100 21395.82 122.55534 0 3688.5253 -2.9714765
|
||||
9150 20547.045 264.03422 0 3688.5417 7.9840299
|
||||
9200 20458.955 278.89113 0 3688.717 -7.3675154
|
||||
9250 21553.459 96.718566 0 3688.9617 -16.511845
|
||||
9300 21791.079 57.139424 0 3688.9859 -9.7252419
|
||||
9350 18105.817 667.20174 0 3684.8379 8.34612
|
||||
9400 20716.075 235.60875 0 3688.2879 -3.6694637
|
||||
9450 17323.793 800.75759 0 3688.0564 23.727483
|
||||
9500 21699.072 71.60915 0 3688.1212 -20.010116
|
||||
9550 20623.869 250.24107 0 3687.5526 -16.868229
|
||||
9600 20926.325 199.40734 0 3687.1282 -7.6363545
|
||||
9650 17859.603 709.98104 0 3686.5816 36.736527
|
||||
9700 20198.022 319.33287 0 3685.6698 6.8254744
|
||||
9750 20153.898 325.80574 0 3684.7887 -1.3328209
|
||||
9800 17873.089 707.74921 0 3686.5973 45.940695
|
||||
9850 20133.06 330.29907 0 3685.809 -10.579343
|
||||
9900 20831.124 213.97543 0 3685.8294 -23.250883
|
||||
9950 20257.767 308.71666 0 3685.0111 -9.1959081
|
||||
10000 21123.35 164.53453 0 3685.0929 2.4217121
|
||||
Loop time of 11.8231 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0832282 (0.734958)
|
||||
Neigh time (%) = 0.0384688 (0.339704)
|
||||
Comm time (%) = 3.25837 (28.7735)
|
||||
Outpt time (%) = 0.143103 (1.26369)
|
||||
Other time (%) = 7.80104 (68.8881)
|
||||
Pair time (%) = 0.0847651 (0.716943)
|
||||
Neigh time (%) = 0.0420694 (0.355823)
|
||||
Comm time (%) = 3.50799 (29.6706)
|
||||
Outpt time (%) = 0.162343 (1.3731)
|
||||
Other time (%) = 8.02595 (67.8835)
|
||||
|
||||
Nlocal: 20.25 ave 81 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 51.25 ave 90 max 18 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 316.5 ave 1266 max 0 min
|
||||
Nlocal: 20.25 ave 72 max 0 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
Nghost: 26.75 ave 67 max 1 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 211.75 ave 845 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1266
|
||||
Ave neighs/atom = 15.6296
|
||||
Neighbor list builds = 988
|
||||
Dangerous builds = 901
|
||||
Total # of neighbors = 847
|
||||
Ave neighs/atom = 10.4568
|
||||
Neighbor list builds = 990
|
||||
Dangerous builds = 919
|
||||
307
examples/rigid/log.rigid.poems2.22Jan08.linux.1
Normal file
307
examples/rigid/log.rigid.poems2.22Jan08.linux.1
Normal file
@ -0,0 +1,307 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.04938 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444672
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15171 0 3764.0939 -1.6134537
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194772
|
||||
1600 18615.043 317.42465 0 3764.6548 -2.3288964
|
||||
1650 20120.654 38.887931 0 3764.935 -8.7620234
|
||||
1700 19450.906 162.98288 0 3765.0025 2.3254699
|
||||
1750 19374.633 177.3795 0 3765.2744 8.9328779
|
||||
1800 19424.403 167.93973 0 3765.0514 0.081235304
|
||||
1850 17936.331 442.82718 0 3764.3699 6.6008391
|
||||
1900 19982.596 64.40603 0 3764.8868 -2.9530194
|
||||
1950 16215.981 761.88879 0 3764.8481 13.994088
|
||||
2000 18584.381 322.128 0 3763.68 7.1655135
|
||||
2050 20107.966 41.025597 0 3764.723 -0.31094122
|
||||
2100 20002.35 60.589881 0 3764.7288 -6.7919416
|
||||
2150 16949.562 626.63321 0 3765.441 3.5096306
|
||||
2200 20010.952 58.808561 0 3764.5403 -10.86228
|
||||
2250 18982.725 247.00987 0 3762.3292 -0.53791914
|
||||
2300 18401.372 354.86612 0 3762.5275 1.0918754
|
||||
2350 19390.489 172.94794 0 3763.7793 -3.3526861
|
||||
2400 16081.953 786.17478 0 3764.3143 -16.196885
|
||||
2450 18870.833 268.6722 0 3763.2708 11.190569
|
||||
2500 19687.509 117.72716 0 3763.5621 4.3895758
|
||||
2550 18872.588 268.46009 0 3763.3837 -5.65615
|
||||
2600 17016.358 612.26248 0 3763.4398 6.3212358
|
||||
2650 18770.003 287.95778 0 3763.8843 2.3918934
|
||||
2700 19736.664 108.26363 0 3763.2014 -0.29985725
|
||||
2750 19503.072 151.75954 0 3763.4396 -1.6107925
|
||||
2800 18406.518 353.53932 0 3762.1537 21.011955
|
||||
2850 18588.513 320.69227 0 3763.0095 3.8268039
|
||||
2900 20117.999 37.673729 0 3763.2291 0.3860655
|
||||
2950 15648.583 864.90426 0 3762.79 14.652139
|
||||
3000 18110.003 409.12743 0 3762.8316 7.3046684
|
||||
3050 18963.762 251.51142 0 3763.3192 8.8730034
|
||||
3100 19360.233 177.87688 0 3763.1052 -3.0033938
|
||||
3150 19397.488 171.24407 0 3763.3715 -8.1894526
|
||||
3200 19861.487 85.443126 0 3763.4963 -7.9892279
|
||||
3250 18129.617 406.07108 0 3763.4075 6.2227523
|
||||
3300 18459.736 345.12838 0 3763.5981 -0.88498697
|
||||
3350 18418.177 352.87007 0 3763.6435 5.1465625
|
||||
3400 18198.837 393.573 0 3763.7281 17.906813
|
||||
3450 19394.696 171.91336 0 3763.5237 2.3061791
|
||||
3500 17989.508 431.57014 0 3762.9605 4.7721744
|
||||
3550 19839.796 89.461378 0 3763.4977 0.7558346
|
||||
3600 16651.367 679.91968 0 3763.5062 2.5921986
|
||||
3650 19640.802 126.3709 0 3763.5565 3.8008774
|
||||
3700 18760.791 289.23461 0 3763.4552 -0.23238761
|
||||
3750 18422.908 351.84447 0 3763.494 -5.7068362
|
||||
3800 19064.373 232.62149 0 3763.0609 1.9157181
|
||||
3850 20028.174 54.865473 0 3763.7867 -2.0675059
|
||||
3900 18363.88 363.15521 0 3763.8738 -0.83495509
|
||||
3950 19144.012 218.22273 0 3763.4102 1.2543164
|
||||
4000 17659.248 492.75853 0 3762.9896 12.60409
|
||||
4050 19998.728 60.090184 0 3763.5584 0.64359974
|
||||
4100 19023.135 240.33019 0 3763.133 -2.6947304
|
||||
4150 18396.797 356.71902 0 3763.5332 15.109139
|
||||
4200 18315.833 371.47968 0 3763.3006 -13.756621
|
||||
4250 18854.397 272.12483 0 3763.6798 8.1077459
|
||||
4300 18978.728 248.78988 0 3763.3692 -3.3208462
|
||||
4350 18786.658 284.24444 0 3763.2551 -1.7398125
|
||||
4400 18820.575 278.09291 0 3763.3846 6.4475568
|
||||
4450 19690.377 117.11929 0 3763.4855 4.012577
|
||||
4500 14617.737 1056.5845 0 3763.5729 7.0245567
|
||||
4550 18625.243 314.21779 0 3763.3369 4.0564911
|
||||
4600 19360.387 178.72404 0 3763.9809 0.33263149
|
||||
4650 19620.797 130.21216 0 3763.693 -5.4726773
|
||||
4700 19197.021 208.91339 0 3763.9173 -1.8042436
|
||||
4750 19411.985 169.01841 0 3763.8304 -10.694251
|
||||
4800 19056.192 234.93386 0 3763.8583 -2.7041261
|
||||
4850 19709.453 113.94779 0 3763.8465 1.8599983
|
||||
4900 19362.257 178.19337 0 3763.7966 5.1912208
|
||||
4950 18337.767 368.49428 0 3764.377 18.140067
|
||||
5000 19888.24 81.111906 0 3764.1194 2.5600957
|
||||
5050 19611.529 132.35796 0 3764.1227 -3.3822641
|
||||
5100 19566.081 140.69528 0 3764.0437 1.2449896
|
||||
5150 19532.854 146.74524 0 3763.9404 3.8524377
|
||||
5200 19373.811 176.3264 0 3764.0692 -4.3051482
|
||||
5250 19698.182 116.23114 0 3764.0427 -5.0585702
|
||||
5300 18474.212 342.91742 0 3764.0679 -1.6019006
|
||||
5350 19635.571 127.66714 0 3763.884 3.7584612
|
||||
5400 18607.657 318.08369 0 3763.9462 10.762902
|
||||
5450 19588.259 136.49518 0 3763.9505 6.1172117
|
||||
5500 19765.157 103.83083 0 3764.045 0.36918158
|
||||
5550 18217.985 390.52967 0 3764.2305 18.816738
|
||||
5600 19679.936 119.65589 0 3764.0885 1.7284717
|
||||
5650 18768.785 288.29767 0 3763.9986 -1.7550105
|
||||
5700 18474.924 342.54508 0 3763.8273 -0.47116767
|
||||
5750 19654.098 123.76064 0 3763.4084 2.9224335
|
||||
5800 19969.149 65.437823 0 3763.4283 1.5579018
|
||||
5850 19197.889 208.36188 0 3763.5265 10.018565
|
||||
5900 19069.242 232.23165 0 3763.5727 -2.3495992
|
||||
5950 19171.042 213.33502 0 3763.5281 4.3208294
|
||||
6000 19631.089 128.17938 0 3763.5662 5.1040226
|
||||
6050 17777.019 470.94145 0 3762.9819 3.2383249
|
||||
6100 19181.825 211.41374 0 3763.6035 3.2259341
|
||||
6150 20185.733 25.759429 0 3763.8581 -4.4522835
|
||||
6200 19874.491 83.403238 0 3763.8645 -8.6039321
|
||||
6250 19768.708 102.9028 0 3763.7747 -8.5795285
|
||||
6300 18936.55 256.8797 0 3763.6482 0.20667479
|
||||
6350 19346.44 180.9489 0 3763.6229 7.6373366
|
||||
6400 19167.283 214.16073 0 3763.6576 5.4329755
|
||||
6450 19757 104.94544 0 3763.6491 1.9851548
|
||||
6500 19641.69 126.44473 0 3763.7947 1.2730006
|
||||
6550 18916.37 260.97919 0 3764.0107 1.6515332
|
||||
6600 19431.157 165.31798 0 3763.6804 -7.8268121
|
||||
6650 17535.67 516.82965 0 3764.176 7.7374819
|
||||
6700 18820.205 278.4336 0 3763.6568 -11.297168
|
||||
6750 19400.73 170.37067 0 3763.0984 0.79131515
|
||||
6800 18455.468 345.88629 0 3763.5655 12.188053
|
||||
6850 17800.169 467.12041 0 3763.448 12.916841
|
||||
6900 18726.929 295.65024 0 3763.6 1.6289629
|
||||
6950 19271.689 194.65896 0 3763.4902 -4.083701
|
||||
7000 17981.935 433.45886 0 3763.4468 -6.3945803
|
||||
7050 18276.81 378.6811 0 3763.2756 12.872885
|
||||
7100 17861.241 455.74244 0 3763.3797 8.4221303
|
||||
7150 20051.69 49.967954 0 3763.2438 -2.5498008
|
||||
7200 19240.155 200.06954 0 3763.0612 11.392096
|
||||
7250 19496.154 152.73815 0 3763.137 -0.040582106
|
||||
7300 19647.869 124.5004 0 3762.9946 0.23514871
|
||||
7350 19246.833 198.85412 0 3763.0825 -0.73645767
|
||||
7400 19225.995 202.68281 0 3763.0522 3.0455791
|
||||
7450 18020.098 426.17136 0 3763.2266 -6.5226863
|
||||
7500 19214.283 204.97935 0 3763.1798 -0.2919171
|
||||
7550 19705.287 114.13715 0 3763.2643 7.041629
|
||||
7600 19178.956 211.59688 0 3763.2554 7.831605
|
||||
7650 20037.443 52.751944 0 3763.3896 -0.77979354
|
||||
7700 20016.2 56.704511 0 3763.4082 -1.8856173
|
||||
7750 18697.512 300.96503 0 3763.4672 -5.3462105
|
||||
7800 19937.068 71.362135 0 3763.4118 -0.91252014
|
||||
7850 20102.546 40.714553 0 3763.4083 -3.1972795
|
||||
7900 19480.106 155.99043 0 3763.4174 11.035723
|
||||
7950 19885.239 80.923563 0 3763.3753 3.2874193
|
||||
8000 19624.804 129.16452 0 3763.3874 -1.1516066
|
||||
8050 19803.792 96.006636 0 3763.3755 1.9821101
|
||||
8100 20011.845 57.495451 0 3763.3927 1.2382066
|
||||
8150 19200.484 207.59204 0 3763.2373 6.0568259
|
||||
8200 19827.269 91.624126 0 3763.3407 1.9883126
|
||||
8250 19842.958 88.703224 0 3763.3251 -4.5756698
|
||||
8300 18873.776 268.18104 0 3763.3247 -3.7359417
|
||||
8350 19486.037 154.68335 0 3763.2087 0.8929882
|
||||
8400 19934.053 71.48369 0 3762.975 0.08234901
|
||||
8450 19683.678 117.78109 0 3762.9067 -11.54709
|
||||
8500 18499.903 337.24598 0 3763.1539 -3.5045806
|
||||
8550 19753.252 104.83934 0 3762.849 5.8791033
|
||||
8600 20095.096 41.775811 0 3763.0899 -2.0563082
|
||||
8650 19876.199 82.371224 0 3763.1489 -2.4348814
|
||||
8700 15533.887 886.73227 0 3763.378 -6.6646724
|
||||
8750 17890.913 450.07003 0 3763.202 9.4926975
|
||||
8800 18705.916 298.95593 0 3763.0144 2.1309021
|
||||
8850 19505.191 150.78385 0 3762.8563 3.9049146
|
||||
8900 17389.794 540.29795 0 3760.6302 10.005241
|
||||
8950 18715.055 297.10888 0 3762.8597 4.8803289
|
||||
9000 19744.23 106.46616 0 3762.805 0.10287172
|
||||
9050 19838.109 89.008308 0 3762.7321 -4.7062413
|
||||
9100 17764.056 473.0557 0 3762.6957 3.8896676
|
||||
9150 17181.335 580.10083 0 3761.8295 11.628818
|
||||
9200 19223.407 202.50436 0 3762.3945 0.1590941
|
||||
9250 15947.899 808.02603 0 3761.3407 12.151805
|
||||
9300 19300.071 188.02038 0 3762.1075 -0.37927009
|
||||
9350 18285.048 375.69389 0 3761.8139 -1.4254912
|
||||
9400 19384.709 172.87653 0 3762.6374 0.95001481
|
||||
9450 16817.179 648.70645 0 3762.9988 -1.3207316
|
||||
9500 18964.068 250.55459 0 3762.419 1.6533798
|
||||
9550 19754.429 103.95948 0 3762.1871 -4.5609305
|
||||
9600 19811.139 93.102298 0 3761.8317 3.7563831
|
||||
9650 19152.708 215.04016 0 3761.838 12.440802
|
||||
9700 19963.416 65.083015 0 3762.0119 -3.0218611
|
||||
9750 19895.404 77.764801 0 3762.0988 -5.3121454
|
||||
9800 19008.238 242.21067 0 3762.2548 -3.8985859
|
||||
9850 19681.717 117.48371 0 3762.2461 -4.3300452
|
||||
9900 19741.039 106.38351 0 3762.1314 -0.15155351
|
||||
9950 17199.878 577.88679 0 3763.0494 13.40024
|
||||
10000 18985.433 246.5308 0 3762.3518 0.62625708
|
||||
Loop time of 7.54982 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.212344 (2.81257)
|
||||
Neigh time (%) = 0.0943768 (1.25005)
|
||||
Comm time (%) = 0.0214007 (0.283459)
|
||||
Outpt time (%) = 0.0292683 (0.387668)
|
||||
Other time (%) = 7.19243 (95.2663)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 64 ave 64 max 64 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 621 ave 621 max 621 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 621
|
||||
Ave neighs/atom = 7.66667
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 967
|
||||
307
examples/rigid/log.rigid.poems2.22Jan08.linux.4
Normal file
307
examples/rigid/log.rigid.poems2.22Jan08.linux.4
Normal file
@ -0,0 +1,307 @@
|
||||
LAMMPS (22 Jan 2008)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.01123 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15173 0 3764.0939 -1.6134533
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194777
|
||||
1600 18615.043 317.42467 0 3764.6548 -2.3288946
|
||||
1650 20120.654 38.887921 0 3764.935 -8.762026
|
||||
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
||||
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
||||
1800 19424.403 167.93969 0 3765.0514 0.081232329
|
||||
1850 17936.282 442.8362 0 3764.3699 6.6009729
|
||||
1900 19982.596 64.40613 0 3764.8868 -2.9529967
|
||||
1950 16215.904 761.90316 0 3764.8484 13.994458
|
||||
2000 18584.405 322.1235 0 3763.68 7.165446
|
||||
2050 20107.966 41.025691 0 3764.723 -0.3109207
|
||||
2100 20002.34 60.591745 0 3764.7288 -6.7919639
|
||||
2150 16949.68 626.61132 0 3765.441 3.5092215
|
||||
2200 20010.952 58.808395 0 3764.5403 -10.862215
|
||||
2250 18982.727 247.0094 0 3762.3292 -0.53801024
|
||||
2300 18401.329 354.87401 0 3762.5275 1.0919825
|
||||
2350 19390.509 172.94434 0 3763.7793 -3.3525766
|
||||
2400 16081.279 786.29986 0 3764.3144 -16.198999
|
||||
2450 18870.586 268.71771 0 3763.2706 11.19479
|
||||
2500 19687.968 117.64184 0 3763.5619 4.3854981
|
||||
2550 18871.552 268.652 0 3763.3839 -5.6598123
|
||||
2600 17018.095 611.94054 0 3763.4396 6.3151274
|
||||
2650 18759.886 289.83493 0 3763.8878 2.4039285
|
||||
2700 19740.164 107.62639 0 3763.2122 -0.31805782
|
||||
2750 19516.266 149.31294 0 3763.4362 -1.6224242
|
||||
2800 18358.662 362.49198 0 3762.2443 21.770839
|
||||
2850 18467.52 343.09706 0 3763.0082 4.3423041
|
||||
2900 20135.574 34.417701 0 3763.2277 0.85884412
|
||||
2950 15515.162 889.21195 0 3762.3902 14.080582
|
||||
3000 17723.38 481.44112 0 3763.5486 14.722181
|
||||
3050 18381.135 359.45826 0 3763.3721 9.9835573
|
||||
3100 18332.511 367.78446 0 3762.694 -7.3886751
|
||||
3150 18614.425 316.10349 0 3763.2192 -7.7456785
|
||||
3200 19729.937 109.55581 0 3763.2478 -7.7288745
|
||||
3250 19571.827 138.77846 0 3763.1909 5.3260619
|
||||
3300 19186.832 210.15314 0 3763.2701 7.0964224
|
||||
3350 19051.087 235.32511 0 3763.3042 7.0039981
|
||||
3400 17984.109 432.92549 0 3763.316 19.525696
|
||||
3450 19816.122 93.46903 0 3763.1212 0.93406363
|
||||
3500 16116.959 778.80017 0 3763.4223 -16.393122
|
||||
3550 18360.763 362.74217 0 3762.8834 -1.6392609
|
||||
3600 17932.893 442.36815 0 3763.2742 -4.5284033
|
||||
3650 19361.757 177.48543 0 3762.996 2.9534892
|
||||
3700 16171.988 768.78945 0 3763.6021 13.745857
|
||||
3750 20139.429 33.883266 0 3763.4072 -3.2396898
|
||||
3800 18827.574 276.59438 0 3763.1822 2.0190596
|
||||
3850 19014.653 242.23251 0 3763.4646 2.3020369
|
||||
3900 19035.411 238.45939 0 3763.5355 4.6373723
|
||||
3950 19853.791 86.8932 0 3763.5212 4.0194756
|
||||
4000 17410.265 538.42567 0 3762.5488 17.95381
|
||||
4050 18206.278 391.36957 0 3762.9025 -13.769983
|
||||
4100 18808.965 279.8479 0 3762.9896 6.0082648
|
||||
4150 19232.014 202.09792 0 3763.582 -10.281477
|
||||
4200 18792.127 283.21841 0 3763.242 -10.635301
|
||||
4250 19145.491 217.48336 0 3762.9447 2.1471563
|
||||
4300 19664.887 121.93826 0 3763.5839 -2.0730994
|
||||
4350 19700.745 115.21856 0 3763.5047 2.8774214
|
||||
4400 19578.899 137.66468 0 3763.3866 8.4984611
|
||||
4450 18859.58 271.0341 0 3763.5489 5.2645569
|
||||
4500 18464.886 343.87376 0 3763.2971 3.3130349
|
||||
4550 19630.341 128.23266 0 3763.4811 4.2969524
|
||||
4600 19437.701 164.00094 0 3763.5752 5.1130661
|
||||
4650 19755.71 105.08536 0 3763.5503 -0.6517046
|
||||
4700 19462.629 158.25383 0 3762.4444 -0.30468036
|
||||
4750 19907.555 76.921174 0 3763.5055 3.4400883
|
||||
4800 17463.04 529.62954 0 3763.5258 -18.109666
|
||||
4850 18843.915 273.9062 0 3763.52 6.1277136
|
||||
4900 19932.837 72.164658 0 3763.4308 3.8475873
|
||||
4950 18789.577 283.59769 0 3763.149 11.854926
|
||||
5000 19848.608 87.756004 0 3763.4242 -2.9271941
|
||||
5050 19386.057 173.20964 0 3763.2202 -14.592158
|
||||
5100 19562.287 140.98305 0 3763.6288 1.469574
|
||||
5150 19768.169 102.77988 0 3763.5518 1.109855
|
||||
5200 16491.44 708.59683 0 3762.5672 30.415205
|
||||
5250 18348.29 365.43425 0 3763.2658 2.133794
|
||||
5300 18310.805 372.23677 0 3763.1266 3.6232592
|
||||
5350 19442.213 162.69223 0 3763.1021 -2.2352529
|
||||
5400 19108.516 224.58431 0 3763.1983 -5.4827686
|
||||
5450 19038.769 237.71604 0 3763.414 2.2536906
|
||||
5500 18915.343 260.50945 0 3763.3508 6.4433856
|
||||
5550 19806.543 95.410393 0 3763.2888 7.1573806
|
||||
5600 19586.43 136.20593 0 3763.3226 4.2084232
|
||||
5650 18934.674 256.87502 0 3763.296 1.0652817
|
||||
5700 19379.411 174.63723 0 3763.4171 -16.099846
|
||||
5750 17966.907 435.65528 0 3762.8602 15.573477
|
||||
5800 18863.305 270.01624 0 3763.2208 3.2727217
|
||||
5850 17928.61 443.11194 0 3763.2249 -0.37865943
|
||||
5900 17379.69 544.76612 0 3763.2272 -5.7065719
|
||||
5950 18361.744 362.60908 0 3762.932 -4.3958323
|
||||
6000 18704.038 298.94878 0 3762.6594 6.898019
|
||||
6050 15936.467 810.92728 0 3762.1249 18.422274
|
||||
6100 17071.849 601.99083 0 3763.4443 4.2280601
|
||||
6150 19822.301 92.132151 0 3762.9286 1.6855602
|
||||
6200 19163.87 214.14753 0 3763.0124 5.3184996
|
||||
6250 20161.078 29.407194 0 3762.9401 -0.67242018
|
||||
6300 18796.357 282.07065 0 3762.8776 8.1775067
|
||||
6350 19366.986 176.12874 0 3762.6076 -2.7479103
|
||||
6400 19425.061 165.31052 0 3762.544 -12.916694
|
||||
6450 17189.915 578.9515 0 3762.2691 4.9303412
|
||||
6500 19875.308 81.917933 0 3762.5306 -0.93951735
|
||||
6550 18302.585 372.46303 0 3761.8306 1.9560909
|
||||
6600 19877.135 81.515781 0 3762.4668 -1.3991682
|
||||
6650 19694.771 114.94067 0 3762.1205 -15.72083
|
||||
6700 20049.45 49.38756 0 3762.2486 1.323048
|
||||
6750 19113.647 222.15998 0 3761.7242 -6.1599285
|
||||
6800 19405.364 168.71339 0 3762.2994 -4.3191765
|
||||
6850 18441.771 346.66103 0 3761.8039 19.964057
|
||||
6900 19544.094 143.03104 0 3762.3077 -3.41341
|
||||
6950 19896.176 77.856807 0 3762.3338 0.11828835
|
||||
7000 18710.926 297.28247 0 3762.2688 -0.59552027
|
||||
7050 19226.752 202.05067 0 3762.5602 -1.8533644
|
||||
7100 19320.172 184.76008 0 3762.5698 7.7909331
|
||||
7150 19780.388 99.586065 0 3762.6209 8.2095401
|
||||
7200 19088.724 227.32895 0 3762.2778 7.6855317
|
||||
7250 19776.649 100.32237 0 3762.6648 0.94044622
|
||||
7300 18507.22 335.55097 0 3762.814 -6.1662299
|
||||
7350 17885.867 450.59261 0 3762.7901 1.2499902
|
||||
7400 18262.199 380.80199 0 3762.6908 7.3392868
|
||||
7450 19049.569 234.51188 0 3762.2099 5.1244012
|
||||
7500 19553.726 141.36592 0 3762.4263 -3.8237895
|
||||
7550 20185.751 24.610159 0 3762.7121 -10.932579
|
||||
7600 17392.717 541.77079 0 3762.6442 -0.43384802
|
||||
7650 20068.739 46.210036 0 3762.6432 -0.6828593
|
||||
7700 17724.249 480.46375 0 3762.7321 4.6817369
|
||||
7750 17343.196 551.13155 0 3762.8346 -2.1896616
|
||||
7800 19879.224 81.449925 0 3762.7877 -5.5050054
|
||||
7850 19447.49 161.05987 0 3762.4468 6.5551059
|
||||
7900 19347.279 179.92264 0 3762.752 -0.22128912
|
||||
7950 16111.259 779.90909 0 3763.4756 16.245065
|
||||
8000 18793.831 282.55644 0 3762.8956 2.7542217
|
||||
8050 17743.028 476.45151 0 3762.1974 27.194554
|
||||
8100 19009.972 242.36714 0 3762.7324 1.2892353
|
||||
8150 16678.474 674.54525 0 3763.1516 -10.118094
|
||||
8200 17031.072 609.20451 0 3763.1067 -5.3547397
|
||||
8250 19069.215 231.72951 0 3763.0656 11.653116
|
||||
8300 18974.009 249.2464 0 3762.9518 8.5281104
|
||||
8350 18258.716 381.94584 0 3763.1896 -2.3827747
|
||||
8400 19159.557 215.19237 0 3763.2586 -10.596898
|
||||
8450 18872.368 268.50254 0 3763.3856 -18.567827
|
||||
8500 19220.617 203.86825 0 3763.2417 6.0196396
|
||||
8550 19324.087 184.72918 0 3763.2639 -7.5202105
|
||||
8600 19692.651 116.4876 0 3763.2748 -5.0995987
|
||||
8650 19006.487 243.54291 0 3763.2627 -4.3110571
|
||||
8700 18569.611 324.39458 0 3763.2114 9.70503
|
||||
8750 18603.877 317.36329 0 3762.5258 11.849356
|
||||
8800 19389.768 172.48258 0 3763.1803 10.449119
|
||||
8850 19102.996 225.58959 0 3763.1815 0.71895877
|
||||
8900 19585.652 135.95989 0 3762.9325 1.0242045
|
||||
8950 19161.635 214.28295 0 3762.7338 2.1946644
|
||||
9000 19724.587 110.24248 0 3762.9438 -1.4725699
|
||||
9050 18898.222 263.31908 0 3762.9899 5.2519867
|
||||
9100 18757.963 288.77375 0 3762.4706 6.6961009
|
||||
9150 19828.253 91.178602 0 3763.0773 2.1940149
|
||||
9200 19173.574 212.43267 0 3763.0944 -2.1554184
|
||||
9250 19537.506 144.98302 0 3763.0396 0.49527878
|
||||
9300 17573.062 508.41377 0 3762.6845 13.408224
|
||||
9350 20041.904 51.66773 0 3763.1314 -1.4383526
|
||||
9400 19788.001 98.546699 0 3762.9914 0.94893555
|
||||
9450 19221.146 203.77535 0 3763.2469 -3.6082923
|
||||
9500 19864.374 84.617003 0 3763.2048 -3.1142322
|
||||
9550 18497.395 337.75311 0 3763.1966 5.8593905
|
||||
9600 19968.433 65.464516 0 3763.3224 0.22354534
|
||||
9650 19879.617 82.015812 0 3763.4264 -1.7947438
|
||||
9700 19525.5 147.67058 0 3763.5039 0.9870726
|
||||
9750 19387.903 173.04252 0 3763.3949 6.3543366
|
||||
9800 18996.326 245.74232 0 3763.5804 10.384497
|
||||
9850 19064.592 233.24533 0 3763.7253 -0.7632773
|
||||
9900 19205.165 207.15936 0 3763.6714 7.5682042
|
||||
9950 18962.217 252.13659 0 3763.6582 -1.4248706
|
||||
10000 19978.362 63.931872 0 3763.6285 5.7744071
|
||||
Loop time of 12.4183 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0675793 (0.54419)
|
||||
Neigh time (%) = 0.034472 (0.27759)
|
||||
Comm time (%) = 3.23596 (26.0579)
|
||||
Outpt time (%) = 0.162251 (1.30655)
|
||||
Other time (%) = 8.91806 (71.8137)
|
||||
|
||||
Nlocal: 20.25 ave 39 max 0 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 16.75 ave 39 max 1 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 207.75 ave 533 max 0 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 831
|
||||
Ave neighs/atom = 10.2593
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 965
|
||||
@ -1,307 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.85865 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444672
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15171 0 3764.0939 -1.6134537
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194772
|
||||
1600 18615.043 317.42465 0 3764.6548 -2.3288964
|
||||
1650 20120.654 38.887931 0 3764.935 -8.7620234
|
||||
1700 19450.906 162.98288 0 3765.0025 2.3254699
|
||||
1750 19374.633 177.3795 0 3765.2744 8.9328779
|
||||
1800 19424.403 167.93973 0 3765.0514 0.081235304
|
||||
1850 17936.331 442.82718 0 3764.3699 6.6008391
|
||||
1900 19982.596 64.40603 0 3764.8868 -2.9530194
|
||||
1950 16215.981 761.88879 0 3764.8481 13.994088
|
||||
2000 18584.381 322.128 0 3763.68 7.1655135
|
||||
2050 20107.966 41.025597 0 3764.723 -0.31094122
|
||||
2100 20002.35 60.589881 0 3764.7288 -6.7919416
|
||||
2150 16949.562 626.63321 0 3765.441 3.5096306
|
||||
2200 20010.952 58.808561 0 3764.5403 -10.86228
|
||||
2250 18982.725 247.00987 0 3762.3292 -0.53791914
|
||||
2300 18401.372 354.86612 0 3762.5275 1.0918754
|
||||
2350 19390.489 172.94794 0 3763.7793 -3.3526861
|
||||
2400 16081.953 786.17478 0 3764.3143 -16.196885
|
||||
2450 18870.833 268.6722 0 3763.2708 11.190569
|
||||
2500 19687.509 117.72716 0 3763.5621 4.3895758
|
||||
2550 18872.588 268.46009 0 3763.3837 -5.65615
|
||||
2600 17016.358 612.26248 0 3763.4398 6.3212358
|
||||
2650 18770.003 287.95779 0 3763.8843 2.3918934
|
||||
2700 19736.664 108.26363 0 3763.2014 -0.29985725
|
||||
2750 19503.072 151.75954 0 3763.4396 -1.6107925
|
||||
2800 18406.518 353.53932 0 3762.1537 21.011956
|
||||
2850 18588.513 320.69228 0 3763.0095 3.8268043
|
||||
2900 20117.999 37.673729 0 3763.2291 0.38606556
|
||||
2950 15648.583 864.90426 0 3762.79 14.652138
|
||||
3000 18110.003 409.12743 0 3762.8316 7.3046692
|
||||
3050 18963.762 251.51142 0 3763.3192 8.8730032
|
||||
3100 19360.233 177.87686 0 3763.1052 -3.003396
|
||||
3150 19397.486 171.24452 0 3763.3715 -8.1894286
|
||||
3200 19861.488 85.443011 0 3763.4963 -7.9892285
|
||||
3250 18129.623 406.06986 0 3763.4075 6.2227065
|
||||
3300 18459.732 345.12915 0 3763.5981 -0.88501113
|
||||
3350 18418.183 352.86898 0 3763.6435 5.1465871
|
||||
3400 18198.833 393.57376 0 3763.7281 17.906799
|
||||
3450 19394.691 171.91415 0 3763.5237 2.3061923
|
||||
3500 17989.487 431.57409 0 3762.9605 4.7722999
|
||||
3550 19839.778 89.464757 0 3763.4977 0.75587352
|
||||
3600 16651.363 679.92046 0 3763.5062 2.5922559
|
||||
3650 19640.809 126.36971 0 3763.5565 3.8009718
|
||||
3700 18760.693 289.25283 0 3763.4552 -0.23256809
|
||||
3750 18422.806 351.8633 0 3763.494 -5.7063428
|
||||
3800 19064.379 232.62039 0 3763.0609 1.9143018
|
||||
3850 20028.147 54.870459 0 3763.7866 -2.0674064
|
||||
3900 18363.903 363.15053 0 3763.8733 -0.83767264
|
||||
3950 19142.068 218.5822 0 3763.4096 1.2533787
|
||||
4000 17657.429 493.09545 0 3762.9897 12.601663
|
||||
4050 19999.996 59.856421 0 3763.5594 0.65351515
|
||||
4100 19031.815 238.72419 0 3763.1343 -2.7080944
|
||||
4150 18380.468 359.73956 0 3763.53 15.388701
|
||||
4200 18317.648 371.13705 0 3763.294 -13.66239
|
||||
4250 18825.075 277.55216 0 3763.6771 7.9673845
|
||||
4300 18865.367 269.84013 0 3763.4266 -3.5057357
|
||||
4350 18873.642 268.1837 0 3763.3026 -1.7780136
|
||||
4400 18916.382 260.35702 0 3763.3908 6.8447807
|
||||
4450 19712.893 112.94768 0 3763.4834 2.0240342
|
||||
4500 14398.025 1098.0138 0 3764.3148 10.385478
|
||||
4550 20022.067 55.986279 0 3763.7765 4.4810795
|
||||
4600 19180.928 211.60561 0 3763.6293 0.30988185
|
||||
4650 19971.505 65.490271 0 3763.9172 -10.108697
|
||||
4700 19829.97 91.602773 0 3763.8194 -0.40679921
|
||||
4750 19246.766 199.64331 0 3763.8593 -1.2506428
|
||||
4800 19631.666 128.40837 0 3763.902 -2.040334
|
||||
4850 19947.67 70.094361 0 3764.1073 -0.78294536
|
||||
4900 19465.259 159.54674 0 3764.2242 -4.9676397
|
||||
4950 17477.587 527.80906 0 3764.3993 14.21063
|
||||
5000 20084.743 44.912413 0 3764.3094 -2.1726035
|
||||
5050 17272.98 565.5041 0 3764.2042 -9.5226681
|
||||
5100 19781.281 100.98301 0 3764.1832 1.8979179
|
||||
5150 17633.952 498.58541 0 3764.1321 13.595063
|
||||
5200 19610.188 132.81351 0 3764.3297 -2.8574796
|
||||
5250 19519.474 149.381 0 3764.0985 0.34060773
|
||||
5300 18714.208 298.54457 0 3764.1386 4.0211125
|
||||
5350 19134.687 220.83624 0 3764.2968 6.6237377
|
||||
5400 18379.28 360.44805 0 3764.0185 4.259352
|
||||
5450 15537.658 886.81447 0 3764.1586 20.286717
|
||||
5500 19533.983 146.53005 0 3763.9344 -6.5895297
|
||||
5550 18959.278 253.13334 0 3764.1108 5.7507497
|
||||
5600 19132.581 221.01922 0 3764.0898 2.7244388
|
||||
5650 17943.188 441.39829 0 3764.2109 8.0028833
|
||||
5700 17548.004 514.31011 0 3763.9406 2.2500386
|
||||
5750 18131.629 406.4959 0 3764.205 5.2965619
|
||||
5800 18853.962 271.8568 0 3763.3312 -1.7826489
|
||||
5850 19833.936 91.028067 0 3763.9792 -1.9914832
|
||||
5900 19690.909 117.60196 0 3764.0665 5.6772373
|
||||
5950 18757.783 290.52181 0 3764.1853 5.8206362
|
||||
6000 17998.199 431.27274 0 3764.2725 0.083704718
|
||||
6050 18502.246 337.39216 0 3763.734 3.3273079
|
||||
6100 20089.48 44.192378 0 3764.4664 0.68769167
|
||||
6150 20017.292 57.474329 0 3764.3803 -3.3015592
|
||||
6200 18928.553 259.01047 0 3764.2981 0.23705671
|
||||
6250 20092.994 43.38052 0 3764.3053 -1.5299825
|
||||
6300 19166.273 214.9146 0 3764.2243 -10.477528
|
||||
6350 20184.081 26.406542 0 3764.1993 0.70992951
|
||||
6400 19936.269 72.125456 0 3764.027 4.547003
|
||||
6450 19426.521 166.55133 0 3764.0552 11.632463
|
||||
6500 16977.51 621.49704 0 3765.4804 11.786242
|
||||
6550 20135.186 35.324124 0 3764.0623 -0.16522965
|
||||
6600 19606.614 132.91803 0 3763.7725 -0.61848508
|
||||
6650 18309.085 373.80514 0 3764.3765 -1.7012386
|
||||
6700 19975.746 64.76507 0 3763.9772 -1.5629614
|
||||
6750 19007.784 244.00603 0 3763.9661 6.9564316
|
||||
6800 19789.033 99.121949 0 3763.7576 -2.2131506
|
||||
6850 18882.807 266.99644 0 3763.8126 2.4030624
|
||||
6900 19391.989 172.92061 0 3764.0297 -1.5324267
|
||||
6950 18629.076 314.26692 0 3764.0959 -4.1954944
|
||||
7000 19808.66 95.779871 0 3764.0503 -1.3370578
|
||||
7050 18887.077 266.02979 0 3763.6367 2.774529
|
||||
7100 18580.757 322.65858 0 3763.5395 -2.1890265
|
||||
7150 16163.557 770.98499 0 3764.2363 20.131822
|
||||
7200 19186.484 210.55048 0 3763.6031 -0.89301479
|
||||
7250 20029.759 54.832558 0 3764.0472 2.3684305
|
||||
7300 19261.729 197.02825 0 3764.0151 2.8701583
|
||||
7350 19164.529 214.95337 0 3763.9402 8.0231456
|
||||
7400 19800.742 97.184346 0 3763.9885 3.993226
|
||||
7450 19816.878 94.252523 0 3764.0447 1.4394826
|
||||
7500 19614.542 131.7474 0 3764.0701 6.1725294
|
||||
7550 19639.188 127.26814 0 3764.1547 9.0025265
|
||||
7600 17857.045 457.8061 0 3764.6663 7.9940245
|
||||
7650 19476.582 157.57506 0 3764.3496 -5.4364947
|
||||
7700 19178.69 212.93777 0 3764.5471 -5.9629802
|
||||
7750 19881.136 82.821376 0 3764.5132 -8.3396437
|
||||
7800 18361.619 364.22947 0 3764.5293 -4.5390987
|
||||
7850 19681.473 119.75558 0 3764.4729 -0.74705901
|
||||
7900 19146.391 218.84806 0 3764.4761 -1.5368503
|
||||
7950 19015.66 242.97309 0 3764.3916 3.3627424
|
||||
8000 18953.108 254.65237 0 3764.4871 -0.80075758
|
||||
8050 18394.217 356.97127 0 3763.3078 12.192418
|
||||
8100 20003.88 60.047797 0 3764.4699 1.7147703
|
||||
8150 18837.189 276.08871 0 3764.4571 -4.7061952
|
||||
8200 18490.393 339.89616 0 3764.0431 8.0876507
|
||||
8250 18934.911 258.01382 0 3764.4789 -2.2722023
|
||||
8300 18992.532 247.22587 0 3764.3614 -5.5757488
|
||||
8350 18734.381 294.85715 0 3764.187 -1.6784471
|
||||
8400 19096.231 227.81027 0 3764.1493 5.0013345
|
||||
8450 18122.103 408.1265 0 3764.0716 0.29367221
|
||||
8500 18456.948 345.89622 0 3763.8496 -1.2953924
|
||||
8550 16179.751 768.08513 0 3764.3354 -15.783038
|
||||
8600 19701.886 115.3429 0 3763.8404 -6.1300317
|
||||
8650 19780.208 100.82835 0 3763.8298 0.93136385
|
||||
8700 18515.649 335.16403 0 3763.988 10.678559
|
||||
8750 17012.98 613.44187 0 3763.9937 12.4263
|
||||
8800 17036.007 609.07499 0 3763.891 5.3177704
|
||||
8850 19101.348 226.51778 0 3763.8045 -2.726039
|
||||
8900 17986.965 431.79479 0 3762.7143 -4.4254578
|
||||
8950 19880.063 82.363637 0 3763.8567 1.5026042
|
||||
9000 19828.576 92.071674 0 3764.0302 -1.7569687
|
||||
9050 19721.773 111.92169 0 3764.1018 -3.0171895
|
||||
9100 17390.413 543.64757 0 3764.0944 5.3417629
|
||||
9150 19364.081 177.94004 0 3763.881 6.3844136
|
||||
9200 16827.754 644.56015 0 3760.8109 5.0809124
|
||||
9250 17426.564 536.70058 0 3763.842 18.414202
|
||||
9300 19937.674 71.616041 0 3763.7778 -0.94895536
|
||||
9350 18256.386 383.04188 0 3763.854 6.0361903
|
||||
9400 19219.405 204.62722 0 3763.7762 1.1760521
|
||||
9450 19410.161 169.19165 0 3763.6659 -2.8855494
|
||||
9500 18347.623 365.56603 0 3763.274 5.0517322
|
||||
9550 15380.886 915.82705 0 3764.1393 -4.7478422
|
||||
9600 18171.855 398.91387 0 3764.0721 4.9262284
|
||||
9650 19654.551 124.46991 0 3764.2016 -5.107423
|
||||
9700 18617.556 316.25119 0 3763.9468 2.1271053
|
||||
9750 19582.424 137.92448 0 3764.2992 2.0390597
|
||||
9800 19779.785 101.3667 0 3764.2899 0.35055578
|
||||
9850 19505.552 152.25257 0 3764.3919 -6.1300408
|
||||
9900 19673.685 121.19565 0 3764.4706 -3.5337791
|
||||
9950 19555.722 142.8602 0 3764.2902 -8.3414781
|
||||
10000 19032.018 239.75987 0 3764.2076 -1.413483
|
||||
Loop time of 7.50411 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.207226 (2.7615)
|
||||
Neigh time (%) = 0.092211 (1.22881)
|
||||
Comm time (%) = 0.0210001 (0.279849)
|
||||
Outpt time (%) = 0.0277221 (0.369426)
|
||||
Other time (%) = 7.15595 (95.3604)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 69 ave 69 max 69 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 617 ave 617 max 617 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 617
|
||||
Ave neighs/atom = 7.61728
|
||||
Neighbor list builds = 994
|
||||
Dangerous builds = 957
|
||||
@ -1,307 +0,0 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.66757 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15173 0 3764.0939 -1.6134533
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194777
|
||||
1600 18615.043 317.42467 0 3764.6548 -2.3288946
|
||||
1650 20120.654 38.887921 0 3764.935 -8.762026
|
||||
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
||||
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
||||
1800 19424.403 167.93969 0 3765.0514 0.081232329
|
||||
1850 17936.282 442.8362 0 3764.3699 6.6009729
|
||||
1900 19982.596 64.40613 0 3764.8868 -2.9529967
|
||||
1950 16215.904 761.90316 0 3764.8484 13.994458
|
||||
2000 18584.405 322.1235 0 3763.68 7.165446
|
||||
2050 20107.966 41.025691 0 3764.723 -0.3109207
|
||||
2100 20002.34 60.591745 0 3764.7288 -6.7919639
|
||||
2150 16949.68 626.61132 0 3765.441 3.5092215
|
||||
2200 20010.952 58.808395 0 3764.5403 -10.862215
|
||||
2250 18982.727 247.0094 0 3762.3292 -0.53801024
|
||||
2300 18401.329 354.87401 0 3762.5275 1.0919825
|
||||
2350 19390.509 172.94434 0 3763.7793 -3.3525766
|
||||
2400 16081.279 786.29986 0 3764.3144 -16.198999
|
||||
2450 18870.586 268.71771 0 3763.2706 11.19479
|
||||
2500 19687.968 117.64184 0 3763.5619 4.3854981
|
||||
2550 18871.552 268.652 0 3763.3839 -5.6598123
|
||||
2600 17018.095 611.94054 0 3763.4396 6.3151274
|
||||
2650 18759.886 289.83493 0 3763.8878 2.4039285
|
||||
2700 19740.164 107.62639 0 3763.2122 -0.31805782
|
||||
2750 19516.266 149.31294 0 3763.4362 -1.6224242
|
||||
2800 18358.662 362.49198 0 3762.2443 21.770839
|
||||
2850 18467.52 343.09706 0 3763.0082 4.342304
|
||||
2900 20135.574 34.417701 0 3763.2277 0.8588441
|
||||
2950 15515.162 889.21195 0 3762.3902 14.080583
|
||||
3000 17723.38 481.44112 0 3763.5486 14.722181
|
||||
3050 18381.135 359.45826 0 3763.3721 9.9835574
|
||||
3100 18332.511 367.78445 0 3762.694 -7.3886742
|
||||
3150 18614.425 316.1034 0 3763.2192 -7.74568
|
||||
3200 19729.936 109.5559 0 3763.2478 -7.7288763
|
||||
3250 19571.827 138.77853 0 3763.1909 5.3260642
|
||||
3300 19186.831 210.15319 0 3763.2701 7.0964241
|
||||
3350 19051.087 235.32511 0 3763.3042 7.0039984
|
||||
3400 17984.107 432.92585 0 3763.316 19.525709
|
||||
3450 19816.121 93.469153 0 3763.1212 0.93406105
|
||||
3500 16116.964 778.79932 0 3763.4223 -16.392874
|
||||
3550 18360.791 362.73696 0 3762.8834 -1.6393592
|
||||
3600 17932.917 442.36364 0 3763.2742 -4.5282005
|
||||
3650 19361.767 177.4835 0 3762.996 2.9535353
|
||||
3700 16171.192 768.93741 0 3763.6026 13.746643
|
||||
3750 20139.436 33.882035 0 3763.4072 -3.2396345
|
||||
3800 18828.356 276.44957 0 3763.1821 2.0167175
|
||||
3850 19014.023 242.34928 0 3763.4646 2.3037896
|
||||
3900 19034.919 238.55055 0 3763.5356 4.6417259
|
||||
3950 19853.566 86.934921 0 3763.5211 4.020036
|
||||
4000 17410.693 538.34577 0 3762.5482 17.937275
|
||||
4050 18207.896 391.06826 0 3762.9008 -13.757726
|
||||
4100 18748.708 290.98835 0 3762.9713 6.8943352
|
||||
4150 19092.604 227.91853 0 3763.5859 -12.012562
|
||||
4200 19018.091 241.36001 0 3763.2286 -9.5160387
|
||||
4250 18553.516 326.97602 0 3762.8124 5.1024293
|
||||
4300 19542.465 144.55553 0 3763.5304 -0.97016723
|
||||
4350 19572.434 138.77149 0 3763.2962 9.1238295
|
||||
4400 18083.797 413.92688 0 3762.7782 17.661884
|
||||
4450 17781.707 470.15252 0 3763.0613 -1.3908584
|
||||
4500 19262.581 196.41226 0 3763.5569 5.074293
|
||||
4550 18806.096 280.69738 0 3763.3077 5.9144884
|
||||
4600 19517.266 149.26286 0 3763.5713 -4.2465886
|
||||
4650 19293.839 190.60331 0 3763.5364 3.9562273
|
||||
4700 20020.726 55.972466 0 3763.5143 -2.3803598
|
||||
4750 16849.887 643.26477 0 3763.6142 -2.8239991
|
||||
4800 19467.28 158.31839 0 3763.3703 1.9307755
|
||||
4850 16085.83 784.93021 0 3763.7876 16.475843
|
||||
4900 18548.452 328.61463 0 3763.5132 3.695187
|
||||
4950 19562.121 140.7768 0 3763.3918 1.6766545
|
||||
5000 19780.594 100.31445 0 3763.3874 -0.92620318
|
||||
5050 19194.995 208.38129 0 3763.0101 0.26783276
|
||||
5100 19733.961 109.06337 0 3763.5006 0.27826035
|
||||
5150 18843.5 273.87259 0 3763.4096 -3.5972982
|
||||
5200 18267.619 380.45635 0 3763.3487 -5.2213257
|
||||
5250 19901.908 77.638143 0 3763.1766 1.3122552
|
||||
5300 20082.057 44.306706 0 3763.2061 -2.4604467
|
||||
5350 20193.276 23.761629 0 3763.2572 -8.4318408
|
||||
5400 18586.333 321.21055 0 3763.1241 5.4145024
|
||||
5450 19648.659 124.63315 0 3763.2737 6.4549249
|
||||
5500 18019.685 426.28948 0 3763.2682 12.7881
|
||||
5550 19413.24 168.33551 0 3763.3799 7.3958351
|
||||
5600 19829.59 91.368789 0 3763.5152 0.83457152
|
||||
5650 19599.629 133.95295 0 3763.5139 -9.1316761
|
||||
5700 18892.535 264.75128 0 3763.369 -8.4630056
|
||||
5750 17332.055 553.8539 0 3763.4937 5.5764294
|
||||
5800 18937.996 256.27604 0 3763.3124 -1.7680836
|
||||
5850 18935.096 256.66743 0 3763.1666 2.7990463
|
||||
5900 19246.314 198.58541 0 3762.7177 -10.18878
|
||||
5950 19064.902 232.27842 0 3762.8159 5.896414
|
||||
6000 18910.575 261.01328 0 3762.9717 11.211577
|
||||
6050 18241.651 385.42117 0 3763.5047 6.2473395
|
||||
6100 18371.637 361.13935 0 3763.2943 -8.1327668
|
||||
6150 19597.492 134.3395 0 3763.5046 -2.844692
|
||||
6200 18966.681 251.14795 0 3763.4964 4.0508771
|
||||
6250 19725.66 110.57417 0 3763.4742 2.8923514
|
||||
6300 19777.698 100.81204 0 3763.3488 1.6114823
|
||||
6350 19512.324 149.87637 0 3763.2697 4.204974
|
||||
6400 19608.358 132.09749 0 3763.2749 -1.7418241
|
||||
6450 17294.29 560.94783 0 3763.594 6.4084803
|
||||
6500 19897.266 78.81475 0 3763.4937 2.7043995
|
||||
6550 17650.208 494.91299 0 3763.47 9.0439806
|
||||
6600 19516.97 148.97877 0 3763.2325 0.47517513
|
||||
6650 19161.653 214.9208 0 3763.3751 4.8336255
|
||||
6700 18546.409 328.71595 0 3763.2361 -1.1258231
|
||||
6750 19722.205 111.08053 0 3763.3407 -2.6690388
|
||||
6800 18160.917 400.39781 0 3763.5306 -2.1321021
|
||||
6850 18985.132 247.45871 0 3763.2239 -3.0257594
|
||||
6900 18197.845 393.27161 0 3763.2429 -6.2849136
|
||||
6950 19292.948 190.70428 0 3763.4724 -0.2746822
|
||||
7000 18162.705 400.08758 0 3763.5514 8.1392322
|
||||
7050 19144.658 217.17351 0 3762.4805 6.3830626
|
||||
7100 19859.481 86.004196 0 3763.6858 4.4029967
|
||||
7150 19951.114 68.976177 0 3763.6269 -2.4961326
|
||||
7200 18690.673 302.37196 0 3763.6077 -4.5634051
|
||||
7250 20072.267 46.64976 0 3763.7362 -2.9234817
|
||||
7300 19802.31 96.566103 0 3763.6606 -9.673373
|
||||
7350 18934.789 257.39289 0 3763.8353 10.242735
|
||||
7400 18132.763 406.2528 0 3764.1719 21.985476
|
||||
7450 18809.496 279.90667 0 3763.1467 6.5415215
|
||||
7500 18603.778 318.26876 0 3763.4129 2.2139465
|
||||
7550 18825.588 277.13979 0 3763.3597 -8.5836021
|
||||
7600 19863.494 85.234785 0 3763.6596 -4.9490306
|
||||
7650 19733.526 109.19856 0 3763.5553 -2.8842968
|
||||
7700 18842.988 274.07168 0 3763.514 6.5090605
|
||||
7750 17967.229 435.79419 0 3763.0589 1.5454881
|
||||
7800 19986.174 62.478642 0 3763.622 -4.3975451
|
||||
7850 19183.467 210.70932 0 3763.2032 7.2232158
|
||||
7900 19165.788 214.39645 0 3763.6164 -1.9936671
|
||||
7950 17850.792 456.65446 0 3762.3568 4.9920751
|
||||
8000 17416.367 538.20465 0 3763.4578 8.3712154
|
||||
8050 17539.364 515.49314 0 3763.5234 5.7983722
|
||||
8100 19599.458 134.08169 0 3763.611 0.050190112
|
||||
8150 18451.124 346.51477 0 3763.3896 -0.31971187
|
||||
8200 19520.289 148.79661 0 3763.665 -0.37655235
|
||||
8250 18009.726 428.65646 0 3763.791 12.334752
|
||||
8300 19254.468 198.35776 0 3763.9999 3.2780544
|
||||
8350 18543.206 330.18375 0 3764.1108 -0.14397952
|
||||
8400 19089.565 229.03143 0 3764.136 2.2146135
|
||||
8450 19826.77 92.517057 0 3764.1412 -1.5295739
|
||||
8500 19290.72 191.90153 0 3764.257 1.2067524
|
||||
8550 19990.535 62.347576 0 3764.2985 -5.2756748
|
||||
8600 18996.842 246.29087 0 3764.2245 -4.2702662
|
||||
8650 19568.365 140.45016 0 3764.2214 -1.4459497
|
||||
8700 17391.521 543.55339 0 3764.2054 7.3055993
|
||||
8750 17441.338 534.55054 0 3764.4279 12.058068
|
||||
8800 17407.234 539.71642 0 3763.2783 11.370921
|
||||
8850 18475.444 342.68821 0 3764.0668 7.3418663
|
||||
8900 19342.369 182.1774 0 3764.0975 -1.9970867
|
||||
8950 19702.979 115.34039 0 3764.0403 -6.6636478
|
||||
9000 18338.553 367.40177 0 3763.43 8.660833
|
||||
9050 19679.575 119.49987 0 3763.8655 6.3155352
|
||||
9100 19713.615 113.2394 0 3763.9089 -5.0522536
|
||||
9150 19607.616 132.85782 0 3763.8978 -12.125813
|
||||
9200 18353.903 365.0693 0 3763.9402 5.1311422
|
||||
9250 19350.537 180.214 0 3763.6467 5.2774343
|
||||
9300 19829.13 91.74226 0 3763.8033 -8.7056377
|
||||
9350 19654.14 124.18492 0 3763.8404 2.0534892
|
||||
9400 19563.326 140.83247 0 3763.6707 -1.7296208
|
||||
9450 19015.606 242.32448 0 3763.733 5.2722326
|
||||
9500 15616.381 871.90619 0 3763.8286 1.4607769
|
||||
9550 19642.243 126.36686 0 3763.8192 1.0069869
|
||||
9600 19243.455 200.00678 0 3763.6096 -6.9217991
|
||||
9650 18799.751 282.4098 0 3763.8452 6.3838404
|
||||
9700 18467.275 344.23145 0 3764.0971 15.574307
|
||||
9750 20096.449 42.195403 0 3763.76 -3.1646504
|
||||
9800 18150.948 403.04589 0 3764.3326 7.115992
|
||||
9850 17178.232 582.7442 0 3763.8982 0.12709213
|
||||
9900 18993.157 246.62084 0 3763.8722 -0.99468489
|
||||
9950 17654.373 494.73751 0 3764.0658 -7.2917465
|
||||
10000 17814.181 464.92441 0 3763.8468 6.3263397
|
||||
Loop time of 12.2379 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0627404 (0.512674)
|
||||
Neigh time (%) = 0.0298207 (0.243675)
|
||||
Comm time (%) = 3.19585 (26.1144)
|
||||
Outpt time (%) = 0.162907 (1.33117)
|
||||
Other time (%) = 8.78656 (71.7981)
|
||||
|
||||
Nlocal: 20.25 ave 43 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 17.25 ave 41 max 2 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 181.25 ave 467 max 0 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 725
|
||||
Ave neighs/atom = 8.95062
|
||||
Neighbor list builds = 993
|
||||
Dangerous builds = 953
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.83284 Mbytes
|
||||
Memory usage per processor = 1.98543 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
|
||||
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
|
||||
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
|
||||
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
|
||||
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
|
||||
Loop time of 0.472707 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.467166 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.448392 (94.8562)
|
||||
Neigh time (%) = 0.0124369 (2.63099)
|
||||
Comm time (%) = 0.0028851 (0.610336)
|
||||
Outpt time (%) = 0.000266552 (0.0563884)
|
||||
Other time (%) = 0.0087266 (1.84609)
|
||||
Pair time (%) = 0.443394 (94.9114)
|
||||
Neigh time (%) = 0.0120709 (2.58386)
|
||||
Comm time (%) = 0.00285816 (0.611809)
|
||||
Outpt time (%) = 0.000116348 (0.0249051)
|
||||
Other time (%) = 0.0087266 (1.86799)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -105,7 +105,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.90769 Mbytes
|
||||
Memory usage per processor = 2.06028 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
|
||||
100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083
|
||||
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 309.42404 -8163.7723 0 -8126.9092 -395.06509 22946.507
|
||||
2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176
|
||||
3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969
|
||||
Loop time of 14.4864 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 14.364 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 13.3795 (92.359)
|
||||
Neigh time (%) = 0.673748 (4.65089)
|
||||
Comm time (%) = 0.0912595 (0.629965)
|
||||
Outpt time (%) = 0.0802267 (0.553805)
|
||||
Other time (%) = 0.261669 (1.80631)
|
||||
Pair time (%) = 13.2885 (92.5126)
|
||||
Neigh time (%) = 0.644948 (4.49003)
|
||||
Comm time (%) = 0.0909958 (0.633499)
|
||||
Outpt time (%) = 0.0792053 (0.551416)
|
||||
Other time (%) = 0.260347 (1.8125)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.58048 Mbytes
|
||||
Memory usage per processor = 1.88566 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
|
||||
25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
|
||||
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
|
||||
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
|
||||
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
|
||||
Loop time of 0.189535 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.211954 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.140565 (74.163)
|
||||
Neigh time (%) = 0.00305724 (1.61302)
|
||||
Comm time (%) = 0.0334975 (17.6735)
|
||||
Outpt time (%) = 0.00156158 (0.823902)
|
||||
Other time (%) = 0.0108537 (5.7265)
|
||||
Pair time (%) = 0.152662 (72.0261)
|
||||
Neigh time (%) = 0.0030964 (1.46088)
|
||||
Comm time (%) = 0.0420393 (19.8341)
|
||||
Outpt time (%) = 0.00200987 (0.948256)
|
||||
Other time (%) = 0.0121462 (5.7306)
|
||||
|
||||
Nlocal: 478 ave 490 max 468 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
@ -105,7 +105,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.59921 Mbytes
|
||||
Memory usage per processor = 1.90439 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
|
||||
100 297.48776 -8255.7637 0 -8220.3225 1519.5936 19869.252
|
||||
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 305.74412 -8166.2652 0 -8129.8404 1099.7498 22952.613
|
||||
2900 301.2671 -8170.7739 0 -8134.8825 -2699.4417 23073.512
|
||||
3000 300 -8171.8299 0 -8136.0895 -3656.4591 23189.527
|
||||
Loop time of 5.98471 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 6.35133 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 4.36826 (72.9904)
|
||||
Neigh time (%) = 0.166 (2.77374)
|
||||
Comm time (%) = 1.06441 (17.7855)
|
||||
Outpt time (%) = 0.103711 (1.73293)
|
||||
Other time (%) = 0.282329 (4.7175)
|
||||
Pair time (%) = 4.57768 (72.0743)
|
||||
Neigh time (%) = 0.167127 (2.63138)
|
||||
Comm time (%) = 1.18119 (18.5976)
|
||||
Outpt time (%) = 0.113077 (1.78037)
|
||||
Other time (%) = 0.312252 (4.91633)
|
||||
|
||||
Nlocal: 478 ave 508 max 449 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -64,20 +64,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.81554 Mbytes
|
||||
Memory usage per processor = 1.96813 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
|
||||
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
|
||||
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
|
||||
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
|
||||
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
|
||||
Loop time of 0.399197 on 1 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.40687 on 1 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.378222 (94.7456)
|
||||
Neigh time (%) = 0.0104914 (2.62812)
|
||||
Comm time (%) = 0.00255919 (0.641083)
|
||||
Outpt time (%) = 0.00010705 (0.0268163)
|
||||
Other time (%) = 0.00781775 (1.95837)
|
||||
Pair time (%) = 0.385552 (94.7605)
|
||||
Neigh time (%) = 0.0105622 (2.59596)
|
||||
Comm time (%) = 0.00262928 (0.646221)
|
||||
Outpt time (%) = 0.000127792 (0.0314086)
|
||||
Other time (%) = 0.0079987 (1.96591)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -106,7 +106,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.8807 Mbytes
|
||||
Memory usage per processor = 2.03328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
|
||||
100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679
|
||||
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065
|
||||
2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84
|
||||
3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96
|
||||
Loop time of 12.2732 on 1 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 12.3962 on 1 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 11.3526 (92.4988)
|
||||
Neigh time (%) = 0.53454 (4.35535)
|
||||
Comm time (%) = 0.0808377 (0.658653)
|
||||
Outpt time (%) = 0.0702653 (0.57251)
|
||||
Other time (%) = 0.234991 (1.91467)
|
||||
Pair time (%) = 11.4662 (92.4971)
|
||||
Neigh time (%) = 0.539913 (4.35546)
|
||||
Comm time (%) = 0.0821109 (0.662385)
|
||||
Outpt time (%) = 0.0712039 (0.574399)
|
||||
Other time (%) = 0.23685 (1.91066)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (5 Oct 2007)
|
||||
LAMMPS (22 Jan 2008)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
@ -64,20 +64,20 @@ thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.56826 Mbytes
|
||||
Memory usage per processor = 1.87344 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
|
||||
25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
|
||||
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
|
||||
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
|
||||
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
|
||||
Loop time of 0.175596 on 4 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.185206 on 4 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.127219 (72.4499)
|
||||
Neigh time (%) = 0.00340176 (1.93726)
|
||||
Comm time (%) = 0.0339646 (19.3424)
|
||||
Outpt time (%) = 0.00146151 (0.832309)
|
||||
Other time (%) = 0.00954908 (5.43808)
|
||||
Pair time (%) = 0.134434 (72.5863)
|
||||
Neigh time (%) = 0.00337529 (1.82245)
|
||||
Comm time (%) = 0.035861 (19.3627)
|
||||
Outpt time (%) = 0.00149727 (0.808433)
|
||||
Other time (%) = 0.0100384 (5.42011)
|
||||
|
||||
Nlocal: 427 ave 435 max 419 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
@ -106,7 +106,7 @@ thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.58485 Mbytes
|
||||
Memory usage per processor = 1.89003 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
|
||||
100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724
|
||||
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
||||
2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728
|
||||
2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84
|
||||
3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739
|
||||
Loop time of 5.30767 on 4 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 5.54083 on 4 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 3.78616 (71.3338)
|
||||
Neigh time (%) = 0.143241 (2.69876)
|
||||
Comm time (%) = 1.00603 (18.9543)
|
||||
Outpt time (%) = 0.100404 (1.89167)
|
||||
Other time (%) = 0.271834 (5.12153)
|
||||
Pair time (%) = 3.99282 (72.0617)
|
||||
Neigh time (%) = 0.141571 (2.55505)
|
||||
Comm time (%) = 1.02782 (18.55)
|
||||
Outpt time (%) = 0.102889 (1.85692)
|
||||
Other time (%) = 0.275728 (4.9763)
|
||||
|
||||
Nlocal: 427 ave 441 max 415 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Reference in New Issue
Block a user