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LAMMPS (18 Feb 2013)
# 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 500 dump.min
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
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 0.198071 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.12724 (64.2398)
Neigh time (%) = 0.0467253 (23.5902)
Comm time (%) = 0.00525904 (2.65513)
Outpt time (%) = 0.000102282 (0.0516388)
Other time (%) = 0.018744 (9.46327)
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
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.75634 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 0.277047 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 (%) = 0.231153 (83.4348)
Neigh time (%) = 0.0189683 (6.84662)
Comm time (%) = 0.00435162 (1.57071)
Outpt time (%) = 6.58035e-05 (0.0237518)
Other time (%) = 0.0225077 (8.12414)
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 = 2.75634 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 -2.9156519 -0.43747438 -0.15725876 0.0035241132
1550 0 -2.9163188 -0.10113405 0.29275665 0.0032578192
1600 0 -2.9129142 0.25786755 0.78857369 0.0031418378
1650 0 -2.9052907 0.63122126 1.3305275 0.0027036138
1700 0 -2.8938515 0.97940259 1.9066628 0.0017474185
1750 0 -2.8934608 0.9929599 1.9909561 0.0022591527
1800 0 -2.8938899 1.0037689 2.0049399 0.0031549929
1850 0 -2.8950206 0.99253195 1.9899581 0.0044014083
1900 0 -2.8954835 0.99574288 1.9942509 0.0052643914
1950 0 -2.8957658 1.0003472 2.0004684 0.0058490005
2000 0 -2.8970438 0.97690958 1.9714991 0.0067217987
2050 0 -2.897073 0.99072137 1.9920898 0.0072873033
2100 0 -2.8972746 0.99651146 1.995402 0.0075817227
2150 0 -2.8975964 0.99381046 1.991681 0.007627454
2200 0 -2.8979803 0.99274725 1.9904104 0.007749339
2250 0 -2.8982086 0.99172995 1.9905936 0.0077177074
2300 0 -2.8983994 0.99377061 1.9899673 0.0076946648
2350 0 -2.8985769 0.99172845 1.9896457 0.0074117889
2400 0 -2.8986693 0.99578192 1.992246 0.0071806046
2450 0 -2.8988819 0.99128252 1.9903378 0.0069177704
2500 0 -2.8989812 0.99522115 1.991489 0.0068121239
2550 0 -2.8991564 0.99146083 1.990657 0.0065352609
2600 0 -2.8992555 0.99538317 1.9914926 0.0062558371
2650 0 -2.8994204 0.99157917 1.9907942 0.0059727799
2700 0 -2.8995111 0.9953798 1.9917332 0.0057516669
2750 0 -2.899661 0.9919244 1.9913158 0.005332134
2800 0 -2.8997549 0.99504761 1.9916688 0.0050046256
2850 0 -2.8999018 0.99193526 1.9912547 0.004492394
2900 0 -2.8999871 0.99565899 1.9922087 0.0040528402
2950 0 -2.9001422 0.99213366 1.9916425 0.0035862563
3000 0 -2.9002325 0.99582487 1.9924604 0.0032829497
3050 0 -2.9003895 0.99227644 1.9918388 0.0029100217
3100 0 -2.9004934 0.9954142 1.9922624 0.0026581626
3150 0 -2.9006459 0.99232395 1.9918443 0.0023680976
3200 0 -2.9007414 0.99623688 1.99297 0.0020662395
3250 0 -2.9009264 0.99256898 1.991983 0.0018040717
3300 0 -2.9009986 0.99800399 1.9945846 0.0015930444
3350 0 -2.9011372 0.99321268 1.9969898 0.001407703
3400 0 -2.9013641 0.99622318 1.9930656 0.0014563979
3450 0 -2.9015832 0.99282311 1.9924118 0.0014454286
3500 0 -2.9017596 0.99595378 1.992875 0.0016105573
3550 0 -2.9020182 0.99269026 1.9918179 0.0017633837
3600 0 -2.9022093 0.99607639 1.9930845 0.0020441612
3650 0 -2.9024948 0.99278561 1.9922635 0.0022606286
3700 0 -2.9027328 0.99606872 1.9930129 0.0026414228
3750 0 -2.9030541 0.99270955 1.9922055 0.0030676238
3800 0 -2.9033283 0.99509621 1.9917886 0.0034492628
3850 0 -2.9036436 0.99265445 1.9918333 0.0039194462
3900 0 -2.9039245 0.99611739 1.9930579 0.0043794142
3950 0 -2.9043033 0.99262403 1.9918954 0.0048733419
4000 0 -2.9046124 0.99585905 1.9928584 0.0054448584
4050 0 -2.9050077 0.99265871 1.9918589 0.0059527585
4100 0 -2.9053408 0.99596017 1.992967 0.0066819293
4150 0 -2.9057612 0.99271888 1.9920143 0.0074538661
4200 0 -2.9061208 0.99585342 1.9928494 0.0083030126
4250 0 -2.9065583 0.99276056 1.9921715 0.0091760837
4300 0 -2.9069587 0.99569608 1.9928109 0.010563215
4350 0 -2.9074386 0.99294112 1.9923317 0.012242263
4400 0 -2.9079159 0.99617793 1.9929836 0.014425511
4450 0 -2.9084828 0.99335369 1.9912818 0.017137841
4500 0 -2.9088005 0.99954722 1.9956616 0.019873686
4550 0 -2.9092238 0.99844962 1.9944461 0.022380697
4600 0 -2.9096299 0.99300644 1.9925264 0.024687168
4650 0 -2.9100061 0.99370577 1.9934207 0.027508267
4700 0 -2.9104263 0.99565636 1.9926298 0.030664353
4750 0 -2.9109614 0.99284169 1.9919846 0.034334378
4800 0 -2.9114155 0.9960171 1.9931707 0.038040635
4850 0 -2.9119649 0.99287594 1.9919796 0.041618415
4900 0 -2.9125125 0.99631202 1.9935981 0.046177605
4950 0 -2.9134822 0.99545012 1.9963436 0.055551769
5000 0 -2.9138087 1.0016464 1.9978697 0.059129043
5050 0 -2.9138895 1.0005328 2.0066685 0.060919794
5100 0 -2.9144557 0.99415884 1.9925195 0.062934069
5150 0 -2.9143897 0.99900082 2.0070401 0.06446803
5200 0 -2.9150165 0.99737915 1.9943189 0.066857536
5250 0 -2.9154332 0.9999712 2.0021875 0.069632138
5300 0 -2.9157558 0.99795158 1.9974044 0.070422281
5350 0 -2.9158439 1.0016699 2.0035502 0.071049397
5400 0 -2.9164666 0.99255654 1.9908929 0.071776886
5450 0 -2.9168846 1.0018915 1.9938812 0.072677356
5500 0 -2.9173241 0.99707078 1.9957969 0.072868177
5550 0 -2.9179842 0.99391224 1.9978813 0.073182143
5600 0 -2.9184699 0.99532518 1.9933732 0.073208315
5650 0 -2.9188477 1.0063118 2.0052442 0.073258803
5700 0 -2.919468 1.0026929 2.0041254 0.073010391
5750 0 -2.9202844 1.0035994 2.0008607 0.072352512
5800 0 -2.9204309 1.0072764 2.008335 0.072056645
5850 0 -2.9213742 0.99720824 1.9925634 0.071173036
5900 0 -2.9216129 1.0000335 2.001122 0.070609448
5950 0 -2.9223916 1.0003501 2.0032975 0.069559273
6000 0 -2.9227892 1.0043807 2.0050332 0.069077943
6050 0 -2.9233982 1.004802 2.0050324 0.068450588
6100 0 -2.9237721 1.0066363 2.0070477 0.06823504
6150 0 -2.9245074 1.0063392 2.0068761 0.068112243
6200 0 -2.9258589 0.99455185 1.9953413 0.06865518
6250 0 -2.9261201 1.0042987 2.0031819 0.069636648
6300 0 -2.9270045 0.99564956 1.9901358 0.071020033
6350 0 -2.9270282 1.007771 2.0049483 0.072360652
6400 0 -2.9279953 0.99228232 1.9927028 0.074781454
6450 0 -2.9280616 1.0017566 2.0022453 0.076142216
6500 0 -2.9288249 0.99408967 1.9888019 0.078305191
6550 0 -2.9286973 1.0065411 2.0049519 0.079618619
6600 0 -2.9291183 0.99372953 1.9985414 0.080448942
6650 0 -2.9292204 1.0023178 2.0050015 0.081907164
6700 0 -2.9301292 0.99992006 2.0016415 0.085917352
6750 0 -2.9302372 1.00613 2.004525 0.086946884
6800 0 -2.9305702 1.0074557 1.9965127 0.087976601
6850 0 -2.9313326 1.0050252 2.0080944 0.092584504
6900 0 -2.9317498 1.0087999 1.9958456 0.094058095
6950 0 -2.9318279 0.99688134 2.002508 0.094400121
7000 0 -2.9318978 1.0034321 2.0052797 0.095451664
7050 0 -2.9322652 0.99758568 2.0037109 0.097238969
7100 0 -2.9327121 0.99815697 1.9914701 0.098802948
7150 0 -2.9327437 1.0038622 2.0011895 0.10050304
7200 0 -2.9329063 1.004612 2.0032044 0.10185804
7250 0 -2.9335997 0.98168701 1.9864884 0.10300105
7300 0 -2.9336515 0.99279141 1.992742 0.10470943
7350 0 -2.9337138 1.003092 2.000106 0.10653676
7400 0 -2.9340414 1.0023845 1.9946755 0.10808147
7450 0 -2.9342536 0.99920061 1.9983417 0.10966697
7500 0 -2.9344657 0.99656006 2.002306 0.11134193
7550 0 -2.9346812 1.0009774 2.0059445 0.11345836
7600 0 -2.9352073 0.99664019 2.0028997 0.116237
7650 0 -2.9355092 1.0067299 2.0052137 0.11889963
7700 0 -2.9359369 1.000096 2.0038144 0.12089102
7750 0 -2.936237 1.0071591 2.0077241 0.12334687
7800 0 -2.9367687 1.0047286 2.0037322 0.12562793
7850 0 -2.9372513 0.99839299 2.0008738 0.1271966
7900 0 -2.93781 1.0013489 1.9924309 0.12900725
7950 0 -2.9382206 0.99271028 1.9910513 0.12995672
8000 0 -2.9385111 0.99261038 1.9917151 0.13094744
8050 0 -2.9388605 0.99256847 1.9933576 0.13194246
8100 0 -2.9391752 0.99421545 1.9941225 0.13291935
8150 0 -2.9394092 0.9997332 1.9965286 0.13397127
8200 0 -2.939821 0.99876146 1.9939496 0.13501447
8250 0 -2.9403015 0.99313692 1.9903144 0.13588404
8300 0 -2.9406524 0.99504174 1.9916891 0.13709102
8350 0 -2.9411077 0.99272049 1.9917049 0.13823709
8400 0 -2.9414976 0.99650126 1.9935111 0.13948558
8450 0 -2.9419844 0.9928859 1.9921827 0.14058516
8500 0 -2.9424055 0.9957698 1.9928898 0.14199174
8550 0 -2.9428963 0.99297812 1.9922564 0.14329168
8600 0 -2.9431968 0.99693087 1.9947462 0.14458722
8650 0 -2.9435631 0.99940154 1.9944064 0.14582129
8700 0 -2.9441466 0.99396641 1.9935763 0.14733962
8750 0 -2.9449093 0.99592155 1.9932061 0.15025209
8800 0 -2.9461707 0.99237436 1.9925136 0.15595847
8850 0 -2.9462853 1.000815 2.007233 0.15828028
8900 0 -2.9469511 1.0000829 1.9986375 0.16055827
8950 0 -2.9473161 1.0004185 1.9954916 0.16178098
9000 0 -2.9476848 1.0002902 1.9955333 0.16283909
9050 0 -2.9476782 1.0024581 2.0035957 0.16324604
9100 0 -2.9477989 1.0030916 2.0059473 0.16365445
9150 0 -2.9482536 0.99281175 1.9946546 0.16370039
9200 0 -2.9481416 1.00865 2.0073808 0.16435272
9250 0 -2.9486901 0.99494204 1.9953024 0.16410446
9300 0 -2.9486493 0.99953893 2.0056513 0.16419403
9350 0 -2.949079 1.003429 1.997895 0.16444925
9400 0 -2.9491509 1.0064853 2.0082985 0.16432267
9450 0 -2.9494699 1.0048863 2.001313 0.16433478
9500 0 -2.9496103 1.0059455 2.0060809 0.16420418
9550 0 -2.9499432 1.0037986 1.9989587 0.16406824
9600 0 -2.9501927 1.0010447 2.0005638 0.16375939
9650 0 -2.9511285 0.98322543 1.9801177 0.16290463
9700 0 -2.9506509 1.0102419 2.0082163 0.16328052
9750 0 -2.9511779 0.99511265 1.9950262 0.16251764
9800 0 -2.9512164 0.99608392 2.0052439 0.16186521
9850 0 -2.9517206 0.99656506 1.9966162 0.16144425
9900 0 -2.9519451 1.0066635 2.0043954 0.16101155
9950 0 -2.9520952 1.0051178 2.0087197 0.16058558
10000 0 -2.9531155 1.0041379 2.0031534 0.15982682
10050 0 -2.9537418 0.99448829 1.9904993 0.15928106
10100 0 -2.9540875 1.0000256 1.9948928 0.1590648
10150 0 -2.9545724 0.99595476 1.9920689 0.15859113
10200 0 -2.9550866 0.9945366 1.9940695 0.15788443
10250 0 -2.955721 0.99319075 1.9905041 0.15710363
10300 0 -2.9560458 0.99598109 1.9939645 0.15650198
10350 0 -2.9565093 0.99480453 1.9979782 0.15542386
10400 0 -2.9570486 0.99396171 1.9942613 0.15473357
10450 0 -2.9576457 0.99301571 1.9922208 0.1541236
10500 0 -2.9583596 0.9956042 1.992646 0.15365553
10550 0 -2.9591414 0.99318206 1.9923162 0.15326877
10600 0 -2.959942 0.99596727 1.9933176 0.15282597
10650 0 -2.9609186 0.99353471 1.9930306 0.1521666
10700 0 -2.9620307 0.99594782 1.9932886 0.1508232
10750 0 -2.9637166 0.99482397 1.9947588 0.14649906
10800 0 -2.9662462 0.99407822 1.9953083 0.13351206
10850 0 -2.9665593 1.0027673 1.9995492 0.13140588
10900 0 -2.9667709 1.0023406 2.0013835 0.12981724
10950 0 -2.9670159 1.0033354 2.0040861 0.12797651
11000 0 -2.9672441 1.0037572 2.004755 0.12647524
11050 0 -2.967593 0.99874092 1.9995822 0.12495147
11100 0 -2.9681165 0.99125559 1.9863869 0.1236617
11150 0 -2.9679478 1.0024409 2.0014347 0.12298067
11200 0 -2.968096 1.0083556 2.0040025 0.12211851
11250 0 -2.96854 0.99060368 1.9933029 0.12097655
11300 0 -2.968643 0.99899132 2.0034915 0.11986456
11350 0 -2.9687697 1.0018133 2.0075949 0.11899469
11365 0 -2.9688638 1.0116402 2.005578 0.11895715
Loop time of 2.59322 on 1 procs for 10000 steps with 800 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2.89547702741 -2.96928950062 -2.96886378746
Force two-norm initial, final = 3665.97 11.745
Force max component initial, final = 2998.7 10.1406
Final line search alpha, max atom move = 6.36291e-05 0.00064524
Iterations, force evaluations = 10000 10063
Pair time (%) = 1.93249 (74.5208)
Neigh time (%) = 0.00828385 (0.319442)
Comm time (%) = 0.0284746 (1.09804)
Outpt time (%) = 0.00297451 (0.114703)
Other time (%) = 0.621 (23.947)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 330 ave 330 max 330 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7336 ave 7336 max 7336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7336
Ave neighs/atom = 9.17
Neighbor list builds = 36
Dangerous builds = 0
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