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lammps/examples/min/log.min.box.9Jan12.linux.1
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LAMMPS (10 Jan 2012)
# 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 MPI 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
pair_modify shift yes
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 = 2.06282 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935263 0 2.5301106 15.833296
600 3.3888915 -0.85213741 0 2.532518 15.162759
700 3.2123662 -0.67642106 0 2.5319297 16.310578
800 3.3016847 -0.76574936 0 2.5318082 15.639067
900 3.463125 -0.92707601 0 2.5317201 14.770608
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
Loop time of 0.202823 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.12714 (62.6852)
Neigh time (%) = 0.0455041 (22.4354)
Comm time (%) = 0.0052371 (2.58211)
Outpt time (%) = 0.00616384 (3.03902)
Other time (%) = 0.0187778 (9.25825)
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: 7747 ave 7747 max 7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7747
Ave neighs/atom = 9.68375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.74947 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.7783474 0 -0.7783474 12.864955
1050 0 -2.808351 0 -2.808351 -1.0603061
1100 0 -2.8586611 0 -2.8586611 -1.1879061
1150 0 -2.8712625 0 -2.8712625 -1.1887742
1200 0 -2.8785429 0 -2.8785429 -1.205366
1250 0 -2.8832131 0 -2.8832131 -1.1782352
1300 0 -2.8882533 0 -2.8882533 -1.1613481
1350 0 -2.8953262 0 -2.8953262 -1.19461
1365 0 -2.895477 0 -2.895477 -1.1948596
Loop time of 0.286365 on 1 procs for 365 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.778347402608 -2.89547454669 -2.89547702741
Force two-norm initial, final = 1921.37 0.684479
Force max component initial, final = 298.456 0.229696
Final line search alpha, max atom move = 0.00501944 0.00115295
Iterations, force evaluations = 365 1305
Pair time (%) = 0.231558 (80.861)
Neigh time (%) = 0.018275 (6.38172)
Comm time (%) = 0.00431538 (1.50695)
Outpt time (%) = 0.00861835 (3.00957)
Other time (%) = 0.0235987 (8.24077)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 319 ave 319 max 319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7040 ave 7040 max 7040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7040
Ave neighs/atom = 8.8
Neighbor list builds = 83
Dangerous builds = 0
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
thermo_style custom step temp pe pxx pyy pxy
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
Memory usage per processor = 2.74947 Mbytes
Step Temp PotEng Pxx Pyy Pxy
1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696
1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612
1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612
1500 0 -2.9156371 -0.43928981 -0.16010757 0.0035245948
1550 0 -2.9163428 -0.10594305 0.28509585 0.0032633165
1600 0 -2.9130905 0.24756873 0.77173179 0.0031641803
1650 0 -2.9057825 0.61404479 1.3012733 0.0027648207
1700 0 -2.89482 0.95908927 1.8613816 0.0019393979
1750 0 -2.8933049 0.99529993 1.9941577 0.0021678943
1800 0 -2.8939511 1.0012795 2.0015661 0.0031356568
1850 0 -2.8950515 0.9885657 1.9848225 0.0042714138
1900 0 -2.8955548 1.0043227 2.0056317 0.0057590594
1950 0 -2.8962734 1.0022958 2.003091 0.0067349808
2000 0 -2.8971275 0.9931408 1.9913265 0.0073647859
2050 0 -2.8974953 0.99305637 1.98895 0.0076449594
2100 0 -2.897625 0.99141237 1.9951979 0.0076099706
2150 0 -2.8978589 0.99614462 1.9926458 0.0077325835
2200 0 -2.8981266 0.99176161 1.9904497 0.0077484915
2250 0 -2.8982497 0.99558977 1.9926392 0.0077121837
2300 0 -2.8985369 0.99066798 1.9882943 0.0076202125
2350 0 -2.8986352 0.9942664 1.9906635 0.0072762859
2400 0 -2.8988022 0.99146069 1.9908564 0.0070241888
2450 0 -2.8989158 0.99516649 1.9915587 0.0068829039
2500 0 -2.8990911 0.9915646 1.9907668 0.0066581668
2550 0 -2.8991871 0.99532047 1.9918817 0.006382668
2600 0 -2.8993486 0.99183872 1.9914592 0.0060681416
2650 0 -2.899448 0.99547541 1.9920191 0.0058402105
2700 0 -2.8996068 0.99193191 1.9912528 0.0055426972
2750 0 -2.8996874 0.99546923 1.9921572 0.0050653671
2800 0 -2.8998406 0.99197237 1.9913804 0.0046697215
2850 0 -2.8999222 0.99559066 1.992314 0.0042365844
2900 0 -2.9000779 0.99222254 1.9916219 0.0038259745
2950 0 -2.9001638 0.99571698 1.9924536 0.003472226
3000 0 -2.9003157 0.99232832 1.9918649 0.003058491
3050 0 -2.9004128 0.99559345 1.9924259 0.0028157008
3100 0 -2.9005359 0.99256602 1.9929372 0.0025313906
3150 0 -2.900648 0.99621425 1.9929077 0.0022715594
3200 0 -2.900821 0.99255795 1.9919287 0.0019588961
3250 0 -2.9009336 0.99564849 1.9925536 0.0017431269
3300 0 -2.9010948 0.99272999 1.9924543 0.0015162674
3350 0 -2.9012292 0.9956649 1.9926704 0.0015289566
3400 0 -2.9014175 0.99281944 1.9922749 0.0014151321
3450 0 -2.9015604 0.99612848 1.9930717 0.0014874993
3500 0 -2.9017768 0.99283735 1.9924579 0.001562883
3550 0 -2.9019617 0.99567844 1.9926026 0.0017342061
3600 0 -2.902198 0.99282006 1.9921791 0.0019547622
3650 0 -2.9023908 0.99608265 1.9931926 0.002215163
3700 0 -2.9026678 0.99286877 1.9923654 0.0024753338
3750 0 -2.9028992 0.99600861 1.9930144 0.0028529718
3800 0 -2.9032155 0.99257097 1.9910651 0.0032303558
3850 0 -2.9034183 0.99620478 1.9935804 0.0036325923
3900 0 -2.9037443 0.99287324 1.9924736 0.0040585391
3950 0 -2.904025 0.9958276 1.9929886 0.0045308105
4000 0 -2.9043638 0.99280556 1.9924234 0.0049859237
4050 0 -2.9046617 0.99582527 1.9929274 0.0055129234
4100 0 -2.9050302 0.9926886 1.9920078 0.0059846996
4150 0 -2.9053294 0.9961847 1.9933666 0.0066656521
4200 0 -2.9057229 0.99281574 1.9923661 0.0073779251
4250 0 -2.9060488 0.99589526 1.9932547 0.0081443757
4300 0 -2.9064542 0.99285449 1.9923723 0.0089062547
4350 0 -2.9068054 0.9960413 1.9933722 0.010078361
4400 0 -2.9072435 0.99291584 1.9923151 0.011483392
4450 0 -2.9076347 0.99613857 1.9936336 0.013242664
4500 0 -2.9081171 0.99298997 1.9930253 0.01529874
4550 0 -2.9085768 0.99623069 1.9935791 0.018049067
4600 0 -2.9091216 0.99323445 1.9926588 0.021167236
4650 0 -2.9096005 0.99592923 1.9929534 0.024673039
4700 0 -2.9100899 0.99317072 1.9926721 0.027966732
4750 0 -2.9105316 0.99566334 1.9927923 0.031385416
4800 0 -2.9109846 0.9931913 1.9929214 0.034620897
4850 0 -2.9114035 0.99565744 1.9930947 0.03790758
4900 0 -2.9118616 0.993285 1.9931759 0.041031177
4950 0 -2.9123267 0.99606745 1.9935959 0.044729933
5000 0 -2.9127996 0.9990062 1.9957078 0.049138935
5050 0 -2.9132115 0.99978484 1.9924929 0.052329472
5100 0 -2.9133625 1.0024495 2.0024917 0.055574393
5150 0 -2.9138916 0.99874483 1.9956823 0.058956101
5200 0 -2.9142948 0.99375881 1.9911174 0.061331164
5250 0 -2.9148611 0.99363549 1.996526 0.065995974
5300 0 -2.9149835 1.0020569 2.0021942 0.067663045
5350 0 -2.9156095 0.998859 1.9959547 0.069858837
5400 0 -2.9160052 1.005639 2.0021373 0.071715223
5450 0 -2.9164495 0.99706096 1.9922081 0.071941888
5500 0 -2.9163204 1.0090495 2.0080766 0.072399968
5550 0 -2.9168919 0.99651099 1.9996067 0.072534064
5600 0 -2.9175462 0.99659763 1.9966921 0.072957779
5650 0 -2.9179285 0.99738806 1.998678 0.073220148
5700 0 -2.918451 0.99461628 1.995391 0.073118338
5750 0 -2.9189092 0.99499165 1.9980806 0.073042328
5800 0 -2.9194799 0.99624278 1.9937132 0.07304114
5850 0 -2.9198635 0.99577891 1.9980989 0.072620138
5900 0 -2.9203934 0.99891965 1.9928659 0.072366
5950 0 -2.9209722 0.99340181 1.9923689 0.071641881
6000 0 -2.9214463 0.99457938 1.9912102 0.071016324
6050 0 -2.9220308 1.0008602 1.9970241 0.070278563
6100 0 -2.9226893 0.99792151 1.9932307 0.06943713
6150 0 -2.9235098 0.99227063 1.9897419 0.068465698
6200 0 -2.9237506 1.0038087 2.0025404 0.068249883
6250 0 -2.9244281 1.0005718 2.0021021 0.067990601
6300 0 -2.9249697 1.0062933 2.0090234 0.068250892
6350 0 -2.9257154 1.0030034 2.0036477 0.068940394
6400 0 -2.9262715 1.0050738 2.0055581 0.070006764
6450 0 -2.9269133 1.0047577 2.0044087 0.071788673
6500 0 -2.9273289 1.0033446 2.0072672 0.073499832
6550 0 -2.9283266 1.0076677 2.0030225 0.077667056
6600 0 -2.9287195 1.0030896 1.9975323 0.078905039
6650 0 -2.9290562 0.99432984 1.9996725 0.080216144
6700 0 -2.9290598 1.0104194 2.008212 0.081793986
6750 0 -2.9294974 0.99403196 2.00267 0.082537245
6800 0 -2.9300151 1.005569 2.0036333 0.085755451
6850 0 -2.9306019 0.99370379 1.9890889 0.086730188
6900 0 -2.9308139 0.99041002 1.9921336 0.08778407
6950 0 -2.9309773 0.99599112 1.9922988 0.08894069
7000 0 -2.9311928 0.99338451 1.9951543 0.090125744
7050 0 -2.9313893 0.9958889 1.9993482 0.091686979
7100 0 -2.9313303 1.00816 2.0100033 0.093067025
7150 0 -2.9317699 1.0047236 1.997872 0.09423765
7200 0 -2.9321227 0.9975045 1.9946848 0.095521143
7250 0 -2.9323823 0.98848428 1.9928746 0.096368983
7300 0 -2.9322751 1.0015163 2.004104 0.097830982
7350 0 -2.9326179 0.99601059 1.9965114 0.098806079
7400 0 -2.9326943 1.0052615 2.0013723 0.10039937
7450 0 -2.9329323 1.0012091 2.001249 0.10169285
7500 0 -2.933212 1.0036193 1.9987958 0.10340044
7550 0 -2.9336561 0.99284287 1.9967039 0.10526363
7600 0 -2.9339919 1.0037499 2.0078067 0.10921457
7650 0 -2.9348858 0.99864397 1.9937474 0.11311047
7700 0 -2.9351291 1.0004878 2.0038588 0.11587001
7750 0 -2.9354359 1.0037756 2.0057263 0.1182476
7800 0 -2.9357784 1.0044561 2.0038243 0.12009711
7850 0 -2.9360208 1.0065102 2.0058248 0.12185984
7900 0 -2.9363878 1.0030446 2.0047489 0.12359256
7950 0 -2.936912 1.0011868 2.0015998 0.12594296
8000 0 -2.9374852 0.99365742 1.9935081 0.12745547
8050 0 -2.9378124 0.99341101 1.9923754 0.12864518
8100 0 -2.9381419 0.99415804 1.9938563 0.1300876
8150 0 -2.938484 0.99660796 1.9931718 0.13139602
8200 0 -2.9387718 0.99901598 1.9954096 0.13237231
8250 0 -2.9390715 0.99505194 1.996006 0.13307938
8300 0 -2.939423 0.99385933 1.9956476 0.13395986
8350 0 -2.9397799 0.99480714 1.9917444 0.13496967
8400 0 -2.9401728 0.99282971 1.9926565 0.13599307
8450 0 -2.9404807 0.99773074 1.9927352 0.13715329
8500 0 -2.9408624 0.99302383 1.9923586 0.13797646
8550 0 -2.9412431 0.99552116 1.9926935 0.13916828
8600 0 -2.9415984 0.99318371 1.99432 0.13996321
8650 0 -2.9420325 0.99392787 1.9914978 0.14111571
8700 0 -2.9423194 0.99346973 1.9931288 0.14199262
8750 0 -2.9426423 0.99354643 1.9934267 0.14292686
8800 0 -2.9429109 0.99340612 1.9946868 0.14374725
8850 0 -2.943365 0.99056338 1.9888312 0.14479857
8900 0 -2.9436688 0.99589617 1.9932265 0.14623597
8950 0 -2.9442012 0.99350323 1.9930137 0.14787782
9000 0 -2.9448056 0.99605027 1.9935613 0.15036262
9050 0 -2.9457 0.9937002 1.9933526 0.15430149
9100 0 -2.9461435 0.99743873 1.9955187 0.15685614
9150 0 -2.9466789 0.99777376 1.9920466 0.1591211
9200 0 -2.9469111 0.99313958 1.9943908 0.16003968
9250 0 -2.9469552 1.0056783 2.0016512 0.16137227
9300 0 -2.9472939 1.0017975 1.9989921 0.16215333
9350 0 -2.9475134 0.99805495 2.0059438 0.16298775
9400 0 -2.9477067 1.0051775 2.0062197 0.16391539
9450 0 -2.9479111 0.99831145 2.0047546 0.16407774
9500 0 -2.9482447 0.99930603 1.9963738 0.16447053
9550 0 -2.948327 1.0101585 2.0000122 0.16506399
9600 0 -2.9488093 0.99066285 1.9949896 0.1644946
9650 0 -2.9495068 1.0060732 1.998603 0.16487638
9700 0 -2.9498927 0.99416934 1.993023 0.16431692
9750 0 -2.9501915 0.99794357 1.9977593 0.16409568
9800 0 -2.9503301 1.0013601 2.0015327 0.16394552
9850 0 -2.9509928 0.99540881 1.9906278 0.16340106
9900 0 -2.9510973 1.0028842 1.9950601 0.16326575
9950 0 -2.9513759 0.98845981 1.996388 0.16215709
10000 0 -2.9520177 0.99596367 1.9897363 0.16157811
10050 0 -2.9522468 0.99679581 2.0001656 0.16070069
10100 0 -2.9524726 1.0022967 2.0041742 0.16051775
10150 0 -2.9533965 1.0066965 2.0041661 0.15987033
10200 0 -2.95372 1.0064187 2.0080976 0.15944129
10250 0 -2.9542481 1.00212 2.003804 0.15894079
10300 0 -2.9547387 1.0002364 2.0030264 0.15845404
10350 0 -2.9550625 1.0023699 2.0048795 0.15811212
10400 0 -2.9555375 1.0057419 2.0057972 0.15758359
10450 0 -2.9558283 1.0068905 2.0070409 0.15712094
10500 0 -2.9564079 1.0054007 2.006672 0.1561737
10550 0 -2.9570593 1.0026508 2.0042346 0.1552457
10600 0 -2.9574214 1.0059383 2.0058107 0.15489731
10650 0 -2.9577546 1.005882 2.0057875 0.15467861
10700 0 -2.9581171 1.0052836 2.0050208 0.15448129
10750 0 -2.9584536 1.0060913 2.0077875 0.1542476
10800 0 -2.9588969 1.0015916 2.0047995 0.15397106
10850 0 -2.9593001 1.0001643 2.0022744 0.15384155
10900 0 -2.9596522 1.0060791 2.0077143 0.15364284
10950 0 -2.9601255 1.0049537 2.0052504 0.15341378
11000 0 -2.9604759 1.0054856 2.0067028 0.15320131
11050 0 -2.9610382 1.0052597 2.0063512 0.15273334
11100 0 -2.9618788 1.0029076 2.0053227 0.15159317
11150 0 -2.9623432 1.0053897 2.0059129 0.1505748
11200 0 -2.9628034 1.0059443 2.0077882 0.14932624
11250 0 -2.9633145 1.0049694 2.0084286 0.14765038
11300 0 -2.9639729 0.99732434 1.9995257 0.145922
11350 0 -2.964303 1.0049486 2.000248 0.14460607
11365 0 -2.9643087 1.0049729 2.0053533 0.14403899
Loop time of 2.83502 on 1 procs for 10000 steps with 800 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2.89547702741 -2.96460328213 -2.96430868154
Force two-norm initial, final = 3665.97 9.17614
Force max component initial, final = 2998.7 4.66725
Final line search alpha, max atom move = 3.63787e-05 0.000169788
Iterations, force evaluations = 10000 10013
Pair time (%) = 1.92875 (68.033)
Neigh time (%) = 0.00763345 (0.269255)
Comm time (%) = 0.0281737 (0.993773)
Outpt time (%) = 0.247626 (8.73452)
Other time (%) = 0.622838 (21.9694)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 329 ave 329 max 329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7348 ave 7348 max 7348 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7348
Ave neighs/atom = 9.185
Neighbor list builds = 34
Dangerous builds = 0
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