LAMMPS (3 Mar 2020) Created orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid Created 500 atoms create_atoms CPU = 0.0004282 secs Created 0 atoms create_atoms CPU = 2.90871e-05 secs WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.3 ghost atom cutoff = 3.3 binsize = 1.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : lj Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.765 | 4.765 | 4.765 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2.8949535e+11 0 2.8949535e+11 5.7899076e+11 100 0 -5.3289883 0 -5.3289883 -0.75990631 Loop time of 0.107932 on 1 procs for 100 steps with 500 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 289495345145 -5.3213328069 -5.32898830087 Force two-norm initial, final = 2.48876e+16 37.7752 Force max component initial, final = 1.60199e+16 8.90022 Final line search alpha, max atom move = 0.0084959 0.0756154 Iterations, force evaluations = 100 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073589 | 0.073589 | 0.073589 | 0.0 | 68.18 Neigh | 0.028068 | 0.028068 | 0.028068 | 0.0 | 26.00 Comm | 0.0037076 | 0.0037076 | 0.0037076 | 0.0 | 3.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002554 | | | 2.37 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20080 ave 20080 max 20080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20080 Ave neighs/atom = 40.16 Neighbor list builds = 40 Dangerous builds = 0 500 atoms in group 1 0 atoms in group 2 Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 3.64 | 3.64 | 3.64 Mbytes Step Temp f_1[1] Press f_1[2] Density f_1[3] v_N1 f_1[4] v_N2 f_1[5] v_Nall f_1[6] v_x1 f_1[7] 0 2 0 0.23809369 0 0.5 0 500 0 0 0 500 0 1 0 1000 2.0076947 2.0706653 1.2527503 1.4654578 0.527 0.589862 527 589.862 0 0 527 589.862 1 1 2000 1.9607821 2.0379664 1.6241083 1.444327 0.541 0.5594695 541 559.4695 0 0 541 559.4695 1 1 3000 2.0322447 2.0117209 1.9329834 1.4342584 0.543 0.55020867 543 550.20867 0 0 543 550.20867 1 1 4000 1.9823625 2.0109304 1.081539 1.4328776 0.527 0.54620675 527 546.20675 0 0 527 546.20675 1 1 5000 2.0139356 2.0069518 1.4759184 1.4261152 0.538 0.5438356 538 543.8356 0 0 538 543.8356 1 1 6000 1.9992208 2.0036609 1.2937971 1.4323022 0.537 0.54327233 537 543.27233 0 0 537 543.27233 1 1 7000 1.9486734 1.9950389 1.4419162 1.4402031 0.534 0.54264657 534 542.64657 0 0 534 542.64657 1 1 8000 1.9400209 1.9946494 1.4230911 1.4424374 0.542 0.54135662 542 541.35663 0 0 542 541.35663 1 1 9000 1.9519173 2.0021856 1.1426223 1.4459801 0.511 0.540685 511 540.685 0 0 511 540.685 1 1 10000 1.9409778 1.9984846 1.3662335 1.4363745 0.538 0.5399315 538 539.9315 0 0 538 539.9315 1 1 11000 2.0105319 1.997931 1.5662384 1.4382835 0.525 0.53926873 525 539.26873 0 0 525 539.26873 1 1 12000 2.0243691 2.0023722 1.7538872 1.4405802 0.551 0.53822225 551 538.22225 0 0 551 538.22225 1 1 13000 2.0320572 2.0032705 1.5448589 1.4353172 0.531 0.53757815 531 537.57815 0 0 531 537.57815 1 1 14000 2.0257181 2.0008831 1.2284579 1.4346473 0.526 0.53756864 526 537.56864 0 0 526 537.56864 1 1 15000 1.9832324 2.0010524 1.4882446 1.4347832 0.525 0.53716787 525 537.16787 0 0 525 537.16787 1 1 16000 2.0554868 1.999777 1.2170991 1.433658 0.526 0.536653 526 536.653 0 0 526 536.653 1 1 17000 2.0674958 1.9986925 1.0165577 1.430066 0.52 0.53618188 520 536.18188 0 0 520 536.18188 1 1 18000 2.0464268 1.9976279 1.5612443 1.4281185 0.554 0.5360495 554 536.0495 0 0 554 536.0495 1 1 19000 2.0141461 1.999462 1.5452499 1.4284305 0.537 0.53605842 537 536.05842 0 0 537 536.05842 1 1 20000 1.9442792 1.9960225 1.6032341 1.4300689 0.557 0.5358107 557 535.8107 0 0 557 535.8107 1 1 21000 2.0305912 1.9949137 1.0449861 1.4316421 0.514 0.53575871 514 535.75871 0 0 514 535.75871 1 1 22000 2.0646287 1.9945899 1.2640893 1.4296231 0.529 0.53507545 529 535.07545 0 0 529 535.07545 1 1 23000 2.0402862 1.996197 1.5188721 1.4307864 0.532 0.53489291 532 534.89291 0 0 532 534.89291 1 1 24000 2.0874362 1.9953685 1.5674568 1.4294855 0.545 0.53507317 545 535.07317 0 0 545 535.07317 1 1 25000 2.0133719 1.9972073 1.453938 1.4317249 0.523 0.53524564 523 535.24564 0 0 523 535.24564 1 1 26000 2.0913608 1.9986064 1.5771958 1.4330951 0.533 0.53537015 533 535.37015 0 0 533 535.37015 1 1 27000 1.9889987 2.0006684 1.1499642 1.4326853 0.529 0.53507719 529 535.07719 0 0 529 535.07719 1 1 28000 2.0114716 2.0001223 1.2383881 1.4334667 0.553 0.53505675 553 535.05675 0 0 553 535.05675 1 1 29000 2.0947712 1.9998828 1.523429 1.4329289 0.533 0.53515938 533 535.15938 0 0 533 535.15938 1 1 30000 1.9712752 1.9999808 1.1364813 1.4333117 0.534 0.53528923 534 535.28923 0 0 534 535.28923 1 1 31000 2.0089482 1.9975421 1.647921 1.4333873 0.527 0.53515652 527 535.15652 0 0 527 535.15652 1 1 32000 1.9585075 1.9958504 1.2176804 1.4296655 0.531 0.53488472 531 534.88472 0 0 531 534.88472 1 1 33000 1.9643573 1.9957473 0.91212719 1.4300319 0.513 0.5350563 513 535.0563 0 0 513 535.0563 1 1 34000 2.0272186 1.9973902 1.4167665 1.4295206 0.527 0.53480868 527 534.80868 0 0 527 534.80868 1 1 35000 2.1032414 1.9971613 1.4420159 1.4281127 0.525 0.53476723 525 534.76723 0 0 525 534.76723 1 1 36000 2.0783366 1.9987424 1.3418983 1.4294897 0.528 0.53476931 528 534.76931 0 0 528 534.76931 1 1 37000 1.9685534 1.9998186 1.79757 1.430176 0.541 0.53479335 541 534.79335 0 0 541 534.79335 1 1 38000 2.1475537 2.002526 1.4153394 1.4317897 0.533 0.53472205 533 534.72205 0 0 533 534.72205 1 1 39000 1.9932232 2.0047726 1.1318095 1.4338149 0.516 0.53482872 516 534.82872 0 0 516 534.82872 1 1 40000 1.9211481 2.0041671 1.1509546 1.4322406 0.526 0.53482677 526 534.82677 0 0 526 534.82677 1 1 41000 1.9622296 2.0040901 1.6446462 1.4337175 0.55 0.53494227 550 534.94227 0 0 550 534.94227 1 1 42000 1.9880861 2.0031493 1.2963157 1.4330547 0.522 0.53490719 522 534.90719 0 0 522 534.90719 1 1 43000 1.987317 2.0030976 1.1425126 1.4323908 0.532 0.53482019 532 534.82019 0 0 532 534.82019 1 1 44000 2.0602172 2.0026115 1.3700493 1.4321708 0.524 0.53484457 524 534.84457 0 0 524 534.84457 1 1 45000 1.9173393 2.0015224 1.3548668 1.4301004 0.535 0.53480587 535 534.80587 0 0 535 534.80587 1 1 46000 2.0630561 2.000865 1.6980164 1.4305336 0.545 0.53483207 545 534.83207 0 0 545 534.83207 1 1 47000 2.0306327 2.0006859 1.5657406 1.431932 0.531 0.53483909 531 534.83909 0 0 531 534.83909 1 1 48000 2.0478667 2.0023905 1.1071742 1.4323235 0.528 0.53466025 528 534.66025 0 0 528 534.66025 1 1 49000 1.9763039 2.0024946 1.4801475 1.431952 0.529 0.53451627 529 534.51627 0 0 529 534.51627 1 1 50000 1.972195 2.0024737 1.4146239 1.4313717 0.524 0.53440658 524 534.40658 0 0 524 534.40658 1 1 51000 1.9997258 2.0032619 1.762142 1.4312075 0.55 0.53438788 550 534.38788 0 0 550 534.38788 1 1 52000 1.910448 2.0032239 1.1214218 1.4300189 0.528 0.53429608 528 534.29608 0 0 528 534.29608 1 1 53000 2.1446051 2.0025177 1.1765266 1.4301068 0.529 0.53431421 529 534.31421 0 0 529 534.31421 1 1 54000 2.0709632 2.0032737 1.4398034 1.4305709 0.53 0.53434885 530 534.34885 0 0 530 534.34885 1 1 55000 2.1029494 2.0032536 1.2866674 1.4306013 0.533 0.5342966 533 534.2966 0 0 533 534.2966 1 1 56000 2.0167239 2.0033011 1.7891463 1.4316522 0.55 0.53435189 550 534.35189 0 0 550 534.35189 1 1 57000 2.0226366 2.0025865 1.1907603 1.4337019 0.53 0.53444804 530 534.44804 0 0 530 534.44804 1 1 58000 2.0400309 2.0024736 1.742299 1.4325197 0.545 0.53440312 545 534.40312 0 0 545 534.40312 1 1 59000 2.068854 2.0028665 1.3853037 1.4322089 0.533 0.53431751 533 534.31751 0 0 533 534.31751 1 1 60000 2.0665789 2.0036126 1.5727693 1.4324465 0.559 0.53431388 559 534.31388 0 0 559 534.31388 1 1 61000 2.0264779 2.0041146 1.3326055 1.4327606 0.519 0.53435141 519 534.35141 0 0 519 534.35141 1 1 62000 2.0529968 2.0042664 1.5637644 1.4336621 0.538 0.53433724 538 534.33724 0 0 538 534.33724 1 1 63000 2.0420259 2.0041989 1.4918848 1.4330041 0.532 0.53428954 532 534.28954 0 0 532 534.28954 1 1 64000 2.0089932 2.0055851 1.4748997 1.4344313 0.525 0.53433309 525 534.33309 0 0 525 534.33309 1 1 65000 2.0911819 2.006514 1.4090318 1.4339954 0.517 0.5341846 517 534.1846 0 0 517 534.1846 1 1 66000 1.9030069 2.007103 1.4335543 1.4353928 0.54 0.5342612 540 534.2612 0 0 540 534.2612 1 1 67000 1.9088537 2.0063811 1.2798358 1.4349748 0.543 0.53416481 543 534.16481 0 0 543 534.16481 1 1 68000 1.9495193 2.005305 1.8277488 1.4338119 0.523 0.53409668 523 534.09668 0 0 523 534.09668 1 1 69000 1.9603464 2.0045683 1.5570315 1.4339683 0.543 0.53403294 543 534.03294 0 0 543 534.03294 1 1 70000 1.9925256 2.0048101 1.0608474 1.4333965 0.528 0.53399837 528 533.99837 0 0 528 533.99837 1 1 71000 2.1993315 2.0051344 1.7017793 1.4341318 0.553 0.53403755 553 534.03755 0 0 553 534.03755 1 1 72000 2.022759 2.0052191 1.4456273 1.4337478 0.53 0.53400057 530 534.00057 0 0 530 534.00057 1 1 73000 2.0116586 2.0051519 1.197125 1.433215 0.54 0.53397868 540 533.97868 0 0 540 533.97868 1 1 74000 1.9735684 2.0056831 1.3837409 1.4335139 0.515 0.53401157 515 534.01157 0 0 515 534.01157 1 1 75000 1.9365692 2.0054133 1.4356471 1.433611 0.518 0.53399191 518 533.99191 0 0 518 533.99191 1 1 76000 1.9352944 2.0050502 1.2268498 1.4329271 0.53 0.53384384 530 533.84384 0 0 530 533.84384 1 1 77000 2.1227054 2.0059117 1.8133436 1.4338915 0.556 0.53389766 556 533.89766 0 0 556 533.89766 1 1 78000 2.0536007 2.0067941 1.4821621 1.4344284 0.519 0.53392163 519 533.92163 0 0 519 533.92163 1 1 79000 1.9469322 2.0072441 1.1505724 1.4343066 0.522 0.53393978 522 533.93978 0 0 522 533.93978 1 1 80000 2.109419 2.0068524 1.2998371 1.4337574 0.526 0.53383287 526 533.83287 0 0 526 533.83287 1 1 81000 1.9628998 2.0071269 1.6995046 1.43394 0.54 0.53378356 540 533.78356 0 0 540 533.78356 1 1 82000 2.0263074 2.0067025 1.5825162 1.4340179 0.555 0.53394032 555 533.94032 0 0 555 533.94032 1 1 83000 2.0179489 2.0074401 1.4613282 1.434595 0.527 0.53389795 527 533.89795 0 0 527 533.89795 1 1 84000 2.1124569 2.0076286 1.3198511 1.4347619 0.525 0.53389221 525 533.89221 0 0 525 533.89221 1 1 85000 1.9826598 2.0085806 1.7782906 1.435705 0.544 0.53381471 544 533.81471 0 0 544 533.81471 1 1 86000 2.1398377 2.0085608 1.3878073 1.434957 0.521 0.53383777 521 533.83777 0 0 521 533.83777 1 1 87000 2.1658614 2.0089115 1.289238 1.4355542 0.511 0.53388292 511 533.88292 0 0 511 533.88292 1 1 88000 2.1718719 2.0104724 1.5426744 1.4366173 0.546 0.53392752 546 533.92752 0 0 546 533.92752 1 1 89000 1.8860861 2.0099833 1.3419119 1.4362236 0.523 0.53384664 523 533.84664 0 0 523 533.84664 1 1 90000 2.0075372 2.0102657 1.5164804 1.4372598 0.542 0.53388841 542 533.88841 0 0 542 533.88841 1 1 91000 2.1205781 2.0103639 1.9757793 1.4371083 0.567 0.53395005 567 533.95005 0 0 567 533.95005 1 1 92000 2.0015623 2.010502 1.4168743 1.4374327 0.547 0.53401154 547 534.01154 0 0 547 534.01154 1 1 93000 2.1099413 2.0104364 1.3807199 1.4367987 0.524 0.5339692 524 533.9692 0 0 524 533.9692 1 1 94000 1.9632851 2.0099669 1.6042862 1.4364277 0.541 0.53391997 541 533.91997 0 0 541 533.91997 1 1 95000 2.0468252 2.0099973 1.2269446 1.4372521 0.511 0.53393628 511 533.93628 0 0 511 533.93628 1 1 96000 1.9469939 2.009657 1.7719959 1.4367087 0.536 0.53384819 536 533.84819 0 0 536 533.84819 1 1 97000 1.9520171 2.0097129 1.7026216 1.4367899 0.555 0.53389214 555 533.89214 0 0 555 533.89214 1 1 98000 1.9557013 2.0093764 1.2088803 1.436983 0.521 0.53389041 521 533.89041 0 0 521 533.89041 1 1 99000 1.9124095 2.0089178 1.4457839 1.4367302 0.538 0.53386944 538 533.86944 0 0 538 533.86944 1 1 100000 1.9700991 2.0085632 1.4613257 1.437149 0.525 0.53385616 525 533.85616 0 0 525 533.85616 1 1 101000 1.9994424 2.0086984 1.6864428 1.4373585 0.556 0.53388434 556 533.88434 0 0 556 533.88434 1 1 102000 2.1418741 2.0088593 1.5622343 1.4366795 0.533 0.53384875 533 533.84875 0 0 533 533.84875 1 1 103000 2.0945154 2.0094731 1.3071504 1.436078 0.523 0.53378935 523 533.78935 0 0 523 533.78935 1 1 104000 1.9340344 2.0098053 1.4798931 1.4358615 0.526 0.53377761 526 533.77761 0 0 526 533.77761 1 1 105000 2.154468 2.0104054 1.3093224 1.4363979 0.519 0.53374537 519 533.74537 0 0 519 533.74537 1 1 106000 2.0899059 2.010294 0.99763902 1.4361696 0.513 0.53369889 513 533.69889 0 0 513 533.69889 1 1 107000 2.0785494 2.0107368 1.7396494 1.4364908 0.541 0.53375663 541 533.75663 0 0 541 533.75663 1 1 108000 1.9882868 2.0106702 1.6472019 1.436111 0.541 0.53377089 541 533.77089 0 0 541 533.77089 1 1 109000 1.9575528 2.010573 1.5906256 1.4356058 0.552 0.53375287 552 533.75287 0 0 552 533.75287 1 1 110000 2.0321216 2.0108399 1.5784121 1.435723 0.563 0.53376268 563 533.76268 0 0 563 533.76268 1 1 111000 1.9327092 2.0107552 1.3736679 1.4358907 0.547 0.533753 547 533.753 0 0 547 533.753 1 1 112000 2.0357971 2.0108883 1.3707064 1.4356333 0.509 0.53371542 509 533.71542 0 0 509 533.71542 1 1 113000 1.9946273 2.0107575 1.4689207 1.435971 0.515 0.53369165 515 533.69165 0 0 515 533.69165 1 1 114000 2.1576191 2.0108363 1.7285247 1.4362001 0.545 0.53374668 545 533.74668 0 0 545 533.74668 1 1 115000 2.0647065 2.0113465 1.3995028 1.4365679 0.547 0.53374445 547 533.74445 0 0 547 533.74445 1 1 116000 2.1351106 2.0114496 1.4996248 1.4365131 0.536 0.53378655 536 533.78655 0 0 536 533.78655 1 1 117000 1.9765819 2.0116908 1.0632252 1.435967 0.513 0.53373064 513 533.73064 0 0 513 533.73064 1 1 118000 1.9036365 2.0120142 1.3994964 1.435698 0.527 0.53365074 527 533.65074 0 0 527 533.65074 1 1 119000 2.020173 2.0113327 1.3304893 1.4354651 0.538 0.533621 538 533.621 0 0 538 533.621 1 1 120000 2.0106642 2.0113681 1.313423 1.4349732 0.526 0.53361293 526 533.61293 0 0 526 533.61293 1 1 121000 2.1338152 2.0113794 1.4965866 1.434991 0.531 0.53357893 531 533.57893 0 0 531 533.57893 1 1 122000 1.9088962 2.0115019 1.2298911 1.4352715 0.536 0.53357935 536 533.57935 0 0 536 533.57935 1 1 123000 1.9525655 2.0112754 1.0534301 1.4348009 0.532 0.53356279 532 533.56279 0 0 532 533.56279 1 1 124000 1.9756299 2.0112879 1.2961202 1.4344018 0.523 0.53351874 523 533.51874 0 0 523 533.51874 1 1 125000 1.9958833 2.0115222 1.2934688 1.4348695 0.525 0.53351694 525 533.51694 0 0 525 533.51694 1 1 126000 2.0525647 2.011908 1.7180381 1.4350924 0.545 0.53349113 545 533.49113 0 0 545 533.49113 1 1 127000 1.9775543 2.0120441 1.4703729 1.4348186 0.553 0.53348943 553 533.48943 0 0 553 533.48943 1 1 128000 2.0897184 2.0116909 1.2832287 1.4343295 0.534 0.53345045 534 533.45045 0 0 534 533.45045 1 1 129000 1.9187696 2.0116529 1.1245657 1.4336726 0.51 0.53338085 510 533.38085 0 0 510 533.38085 1 1 130000 1.962984 2.0112173 1.3737 1.4332957 0.539 0.53339926 539 533.39926 0 0 539 533.39926 1 1 131000 1.8801539 2.0111505 0.95693199 1.4329524 0.525 0.53336329 525 533.36329 0 0 525 533.36329 1 1 132000 2.0196688 2.0107294 1.4150341 1.4327375 0.546 0.53336541 546 533.36541 0 0 546 533.36541 1 1 133000 2.0532242 2.0105138 1.3616714 1.4326404 0.531 0.53343129 531 533.43129 0 0 531 533.43129 1 1 134000 2.0137979 2.0103613 1.1148017 1.4326659 0.537 0.5334212 537 533.4212 0 0 537 533.4212 1 1 135000 2.1872612 2.0106895 1.742542 1.4327076 0.534 0.53344195 534 533.44195 0 0 534 533.44195 1 1 136000 1.9414708 2.0105525 1.338302 1.4330806 0.528 0.53341775 528 533.41775 0 0 528 533.41775 1 1 137000 1.9909937 2.0099038 1.377398 1.433316 0.529 0.53347393 529 533.47393 0 0 529 533.47393 1 1 138000 2.0754261 2.0099088 1.5212381 1.4330673 0.539 0.53345196 539 533.45196 0 0 539 533.45196 1 1 139000 1.9040938 2.0100435 1.4774853 1.4328885 0.535 0.53347489 535 533.47489 0 0 535 533.47489 1 1 140000 2.1322077 2.0101548 1.4859132 1.4331165 0.523 0.53350747 523 533.50747 0 0 523 533.50747 1 1 141000 1.9941778 2.0098968 1.2425627 1.4332674 0.521 0.53345179 521 533.45179 0 0 521 533.45179 1 1 142000 2.0428507 2.0095848 1.1626687 1.4330043 0.513 0.53347813 513 533.47813 0 0 513 533.47813 1 1 143000 2.1300075 2.0096838 1.4735233 1.4329529 0.519 0.53347896 519 533.47896 0 0 519 533.47896 1 1 144000 2.0319263 2.0095595 1.6033045 1.4330624 0.545 0.53347742 545 533.47742 0 0 545 533.47742 1 1 145000 2.0722606 2.0097996 1.4741692 1.4328281 0.523 0.53349131 523 533.49131 0 0 523 533.49131 1 1 146000 2.089123 2.0098019 1.4862415 1.4329627 0.539 0.53351849 539 533.51849 0 0 539 533.51849 1 1 147000 1.9137888 2.0100898 1.2286683 1.4333027 0.543 0.53353607 543 533.53607 0 0 543 533.53607 1 1 148000 2.0528394 2.010012 1.863005 1.4334627 0.542 0.53355328 542 533.55328 0 0 542 533.55328 1 1 149000 1.9166488 2.0099136 1.1871294 1.4334279 0.515 0.53353672 515 533.53672 0 0 515 533.53672 1 1 150000 2.066696 2.0098713 1.2278874 1.433682 0.529 0.53353913 529 533.53913 0 0 529 533.53913 1 1 151000 2.0604552 2.0099951 1.7199527 1.4332083 0.542 0.53349228 542 533.49228 0 0 542 533.49228 1 1 152000 1.9247232 2.0097774 1.3704414 1.432937 0.544 0.53348003 544 533.48003 0 0 544 533.48003 1 1 153000 1.8982241 2.0101161 1.2643347 1.4330478 0.524 0.53345554 524 533.45554 0 0 524 533.45554 1 1 154000 1.9661614 2.0103688 1.6089771 1.4330584 0.545 0.53344576 545 533.44576 0 0 545 533.44576 1 1 155000 1.9804538 2.0104215 1.4061873 1.4333578 0.543 0.53344829 543 533.44829 0 0 543 533.44829 1 1 156000 1.9027711 2.010092 1.3649649 1.433194 0.529 0.5334117 529 533.4117 0 0 529 533.4117 1 1 157000 2.0908044 2.0102092 1.6053059 1.4335119 0.531 0.5334432 531 533.4432 0 0 531 533.4432 1 1 158000 1.842472 2.0101488 1.1598938 1.4335055 0.52 0.53345264 520 533.45264 0 0 520 533.45264 1 1 159000 1.9469111 2.009753 1.4448496 1.4334489 0.528 0.5335074 528 533.5074 0 0 528 533.5074 1 1 160000 2.0334887 2.0094501 1.7030211 1.4337447 0.519 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533.75689 1 1 201000 1.9823423 2.0080008 1.3633878 1.4346652 0.525 0.53375722 525 533.75722 0 0 525 533.75722 1 1 202000 2.0371917 2.0078694 1.223931 1.4344712 0.514 0.53373595 514 533.73595 0 0 514 533.73595 1 1 203000 2.0542376 2.0079751 1.5603558 1.4343837 0.52 0.53371168 520 533.71168 0 0 520 533.71168 1 1 204000 2.0024881 2.0079986 1.433009 1.4344796 0.542 0.53371902 542 533.71902 0 0 542 533.71902 1 1 205000 1.9779164 2.0081562 1.2415806 1.4347432 0.531 0.53374421 531 533.74421 0 0 531 533.74421 1 1 206000 1.9103107 2.0080506 1.2122814 1.434528 0.526 0.53375911 526 533.75911 0 0 526 533.75911 1 1 207000 1.9605321 2.0076844 1.485911 1.4343337 0.543 0.53375177 543 533.75177 0 0 543 533.75177 1 1 208000 2.0293247 2.0076121 1.3500116 1.4342238 0.534 0.53375835 534 533.75835 0 0 534 533.75835 1 1 209000 2.014248 2.0074457 1.5177904 1.4339501 0.546 0.53375921 546 533.75921 0 0 546 533.75921 1 1 210000 1.9751765 2.007223 1.1082024 1.4339264 0.508 0.53375 508 533.75 0 0 508 533.75 1 1 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2.0433704 2.003964 1.3181608 1.4360959 0.532 0.53378486 532 533.78486 0 0 532 533.78486 1 1 935000 1.9782154 2.0039232 1.7352252 1.4360949 0.543 0.53378832 543 533.78832 0 0 543 533.78832 1 1 936000 2.0948051 2.0039106 1.1912064 1.4361423 0.516 0.53380084 516 533.80084 0 0 516 533.80084 1 1 937000 1.9773077 2.00391 1.7901937 1.4361714 0.539 0.53380369 539 533.80369 0 0 539 533.80369 1 1 938000 1.9990647 2.0039026 1.6893314 1.4361988 0.536 0.53381012 536 533.81012 0 0 536 533.81012 1 1 939000 2.0437207 2.0038983 1.4371546 1.4362315 0.529 0.53380548 529 533.80548 0 0 529 533.80548 1 1 940000 2.1124946 2.0038805 1.5194068 1.436158 0.554 0.53380201 554 533.80201 0 0 554 533.80201 1 1 941000 1.9332041 2.0039082 1.5613447 1.4361518 0.548 0.53380568 548 533.80568 0 0 548 533.80568 1 1 942000 1.9944244 2.0038368 1.2951972 1.4361378 0.535 0.53381119 535 533.81119 0 0 535 533.81119 1 1 943000 2.05239 2.0038219 1.7613626 1.4361418 0.545 0.53381211 545 533.81211 0 0 545 533.81211 1 1 944000 2.0089132 2.0038365 1.2133786 1.4361501 0.512 0.53381678 512 533.81678 0 0 512 533.81678 1 1 945000 2.1215099 2.0038107 1.5751758 1.4361319 0.516 0.5338139 516 533.8139 0 0 516 533.8139 1 1 946000 2.0591007 2.0038936 1.494215 1.4361824 0.54 0.53381272 540 533.81272 0 0 540 533.81272 1 1 947000 1.9498656 2.0039156 1.2337283 1.436189 0.53 0.53381357 530 533.81357 0 0 530 533.81357 1 1 948000 1.9080008 2.0038977 1.1706845 1.4361221 0.527 0.53380485 527 533.80485 0 0 527 533.80485 1 1 949000 2.0038528 2.003801 1.5510822 1.4360407 0.537 0.5338062 537 533.8062 0 0 537 533.8062 1 1 950000 1.94201 2.0037767 1.6039027 1.4360629 0.545 0.53381527 545 533.81527 0 0 545 533.81527 1 1 951000 1.9940426 2.0037502 1.4941064 1.4360722 0.537 0.53381682 537 533.81682 0 0 537 533.81682 1 1 952000 2.030319 2.0037071 1.4417393 1.435976 0.522 0.5338075 522 533.8075 0 0 522 533.8075 1 1 953000 2.0830115 2.003676 1.2914275 1.4359483 0.54 0.53380621 540 533.80621 0 0 540 533.80621 1 1 954000 1.9221861 2.0036706 1.0500956 1.4359555 0.516 0.53381127 516 533.81127 0 0 516 533.81127 1 1 955000 2.0657797 2.0036285 1.8931984 1.4359108 0.548 0.53381005 548 533.81005 0 0 548 533.81005 1 1 956000 1.9605977 2.0036157 1.1892892 1.4358645 0.504 0.5338097 504 533.8097 0 0 504 533.8097 1 1 957000 1.9438682 2.0036176 1.6496248 1.4358265 0.543 0.53380742 543 533.80742 0 0 543 533.80742 1 1 958000 2.0030984 2.0036251 1.4101244 1.4357984 0.518 0.53380839 518 533.80839 0 0 518 533.80839 1 1 959000 1.9257517 2.0036766 1.2846205 1.4358385 0.531 0.53380194 531 533.80194 0 0 531 533.80194 1 1 960000 1.8314351 2.0036154 1.5013689 1.4358605 0.551 0.53379994 551 533.79994 0 0 551 533.79994 1 1 961000 2.0450524 2.0036219 1.5277267 1.4359154 0.53 0.53379863 530 533.79863 0 0 530 533.79863 1 1 962000 1.9886627 2.0036289 1.5262091 1.435886 0.544 0.53379699 544 533.79699 0 0 544 533.79699 1 1 963000 1.8849073 2.003613 1.2350264 1.4358777 0.514 0.53379862 514 533.79862 0 0 514 533.79862 1 1 964000 2.0023183 2.0035788 1.6072094 1.4358325 0.547 0.53379448 547 533.79448 0 0 547 533.79448 1 1 965000 2.001012 2.0036081 1.3923629 1.435889 0.529 0.53380144 529 533.80144 0 0 529 533.80144 1 1 966000 2.0972259 2.0036467 1.3678771 1.4358707 0.533 0.53379776 533 533.79776 0 0 533 533.79776 1 1 967000 1.9130662 2.0036714 1.3346142 1.4358515 0.535 0.5338003 535 533.8003 0 0 535 533.8003 1 1 968000 1.9989696 2.0036065 1.2017844 1.4358153 0.541 0.53379617 541 533.79617 0 0 541 533.79617 1 1 969000 2.1002045 2.003589 1.4136535 1.4357474 0.529 0.53379683 529 533.79683 0 0 529 533.79683 1 1 970000 2.0001895 2.0035618 1.1953899 1.4357068 0.544 0.53379537 544 533.79537 0 0 544 533.79537 1 1 971000 2.049183 2.0035703 1.5759371 1.4356733 0.524 0.53379945 524 533.79945 0 0 524 533.79945 1 1 972000 2.0389235 2.0035804 1.0868973 1.4356337 0.515 0.53379975 515 533.79975 0 0 515 533.79975 1 1 973000 2.1090053 2.00365 1.4651102 1.4356927 0.528 0.53379819 528 533.79819 0 0 528 533.79819 1 1 974000 2.0265198 2.0036683 1.3872649 1.4357125 0.526 0.53379563 526 533.79563 0 0 526 533.79563 1 1 975000 1.9455723 2.0036635 1.2467589 1.435664 0.503 0.53379278 503 533.79278 0 0 503 533.79278 1 1 976000 2.0392963 2.0036985 1.4406614 1.4356578 0.513 0.53378775 513 533.78775 0 0 513 533.78775 1 1 977000 2.0642253 2.0036908 1.5643354 1.4356415 0.521 0.5337897 521 533.7897 0 0 521 533.7897 1 1 978000 2.0306123 2.0036993 1.6889946 1.4356296 0.528 0.53378487 528 533.78487 0 0 528 533.78487 1 1 979000 2.0622786 2.0037488 1.5149333 1.4356837 0.528 0.53378892 528 533.78892 0 0 528 533.78892 1 1 980000 1.9477111 2.0037678 1.5546072 1.4356747 0.536 0.53377662 536 533.77662 0 0 536 533.77662 1 1 981000 2.0271783 2.0037491 1.3984813 1.4356673 0.522 0.53377497 522 533.77497 0 0 522 533.77497 1 1 982000 2.0891707 2.0038305 1.5145419 1.43573 0.539 0.53377886 539 533.77886 0 0 539 533.77886 1 1 983000 1.9873238 2.0038612 1.4194554 1.4357628 0.541 0.53378536 541 533.78536 0 0 541 533.78536 1 1 984000 1.9202749 2.0038666 1.2047323 1.4357296 0.536 0.53377889 536 533.77889 0 0 536 533.77889 1 1 985000 2.0058696 2.0038871 1.3173566 1.4357592 0.548 0.53377746 548 533.77746 0 0 548 533.77746 1 1 986000 2.1200415 2.0039312 1.398717 1.4358117 0.522 0.53378127 522 533.78127 0 0 522 533.78127 1 1 987000 2.0566469 2.0039273 1.3260881 1.4358107 0.517 0.53378308 517 533.78308 0 0 517 533.78308 1 1 988000 1.9533069 2.003924 1.4633939 1.4358388 0.547 0.53378081 547 533.78081 0 0 547 533.78081 1 1 989000 1.9313915 2.0038667 1.4335511 1.4358051 0.547 0.53377854 547 533.77854 0 0 547 533.77854 1 1 990000 2.1066964 2.0038495 1.5688556 1.435809 0.523 0.53377594 523 533.77594 0 0 523 533.77594 1 1 991000 1.9663019 2.0038824 1.2785046 1.4357572 0.537 0.53377929 537 533.77929 0 0 537 533.77929 1 1 992000 2.0921732 2.0038767 1.7529721 1.4357246 0.552 0.53377582 552 533.77582 0 0 552 533.77582 1 1 993000 1.9655912 2.0038682 1.5719702 1.4357513 0.56 0.53378302 560 533.78302 0 0 560 533.78302 1 1 994000 2.0336581 2.0039081 1.3841962 1.4357039 0.525 0.53377256 525 533.77256 0 0 525 533.77256 1 1 995000 1.8942161 2.0039261 1.1853048 1.4357203 0.523 0.53376762 523 533.76762 0 0 523 533.76762 1 1 996000 2.1137659 2.0039161 1.4857096 1.435718 0.537 0.53376916 537 533.76916 0 0 537 533.76916 1 1 997000 1.9392448 2.0039306 1.8093979 1.4357442 0.562 0.53376899 562 533.76899 0 0 562 533.76899 1 1 998000 1.8476958 2.0038983 1.405676 1.4356765 0.532 0.53376642 532 533.76642 0 0 532 533.76642 1 1 999000 2.0286716 2.0038888 1.2640774 1.4356723 0.549 0.533774 549 533.774 0 0 549 533.774 1 1 1000000 1.8447812 2.0038342 1.4818845 1.4356461 0.507 0.53376733 507 533.76733 0 0 507 533.76733 1 1 Loop time of 5223.02 on 1 procs for 1000000 steps with 507 atoms Performance: 82710.836 tau/day, 191.460 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.22 | 294.22 | 294.22 | 0.0 | 5.63 Neigh | 785.09 | 785.09 | 785.09 | 0.0 | 15.03 Comm | 79.265 | 79.265 | 79.265 | 0.0 | 1.52 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.00 Modify | 4058.1 | 4058.1 | 4058.1 | 0.0 | 77.70 Other | | 6.298 | | | 0.12 Nlocal: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19245 ave 19245 max 19245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19245 Ave neighs/atom = 37.9586 Neighbor list builds = 1000000 Dangerous builds = 0 System init for write_restart ... Total wall time: 1:27:03