LAMMPS (1 Feb 2014) Reading data file ... orthogonal box = (-100 -100 -100) to (100 100 100) 1 by 2 by 2 MPI processor grid reading atoms ... 7722 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 2 = max angles/atom reading bonds ... 2743 bonds reading angles ... 1484 angles Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors 3720 atoms in group tiox 3 atoms in group model 3774 atoms in group fluid Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1259 = # of frozen angles Setting up run ... Memory usage per processor = 25.5646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -827132.18 374.95404 -826757.23 -60.187371 100 165.95324 -793278.57 362.51682 -789744.2 28.899661 200 170.14013 -822107.44 352.76139 -818502.8 -13.629789 300 180.38575 -786880.08 335.23079 -783097.15 103.84017 400 182.32023 -806278.75 368.77887 -802425.29 50.41931 500 186.12134 -819163.57 361.89792 -815244.35 2.3946554 600 189.86215 -818898.23 369.13758 -814900.27 -11.670675 700 191.39492 -822383.28 387.97847 -818337.18 -28.945589 800 194.73132 -815269.69 380.38162 -811167.42 -9.7647219 900 196.93925 -818156.73 391.95721 -814000.68 -12.90891 1000 204.48815 -803695.02 400.23277 -799386.41 31.246316 Loop time of 34.8887 on 4 procs for 1000 steps with 7722 atoms Pair time (%) = 26.3204 (75.4409) Bond time (%) = 0.00851071 (0.0243939) Neigh time (%) = 0.0801351 (0.229688) Comm time (%) = 8.14529 (23.3465) Outpt time (%) = 0.00029242 (0.000838152) Other time (%) = 0.334126 (0.957691) Nlocal: 1930.5 ave 1959 max 1886 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 5055.25 ave 5094 max 5034 min Histogram: 1 1 0 1 0 0 0 0 0 1 Neighs: 1.82218e+06 ave 2.4158e+06 max 1.20088e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7288722 Ave neighs/atom = 943.89 Ave special neighs/atom = 1.05594 Neighbor list builds = 2 Dangerous builds = 0 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 25.3749 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 1000 139.76335 -799386.41 -803695.02 1258 0 0 0 0 0 0 1100 180.09691 -821959.65 -827500.8 1300 6117 5965 5923 261 6024 219 1200 195.15952 -827743.82 -833779.36 1301 12227 11896 11929 488 11936 445 1300 209.84933 -795294.99 -801320.3 1300 18312 17816 17867 721 17981 679 1400 214.26273 -809049.46 -816178.05 1291 24251 23590 23889 966 23966 933 1500 206.69678 -805318.09 -812872.25 1297 30096 29250 30002 1209 29911 1170 1600 206.07411 -815868.34 -823422.31 1302 36116 35099 35962 1451 35834 1407 1700 208.56097 -810086.72 -817903.37 1298 42037 40844 41969 1694 41911 1654 1800 218.71126 -812495.02 -820058.19 1289 48098 46730 47892 1904 47959 1873 1900 229.98548 -813067.74 -820527.1 1305 54190 52645 53923 2158 53880 2111 2000 223.66324 -795755.57 -803083.95 1294 60157 58439 59939 2414 59932 2378 2100 222.89875 -815363.92 -822525.84 1315 66023 64159 65970 2648 65916 2591 2200 223.14423 -819970.61 -827201.37 1305 72016 69958 72018 2896 71935 2849 2300 225.07349 -800556.14 -807977.13 1299 77898 75672 77995 3111 78065 3070 2400 236.86077 -807598.72 -815206.9 1302 83840 81430 84033 3350 84017 3306 2500 240.09548 -812209.53 -820120.74 1312 89804 87230 90037 3590 90109 3536 2600 242.90845 -810549.9 -818737.65 1294 95779 93033 95940 3829 96165 3793 2700 244.06088 -803521.6 -811908.03 1312 101747 98831 101897 4086 102244 4032 2800 242.74094 -803013.31 -811480.92 1303 107763 104669 107923 4334 108258 4289 2900 249.97381 -810187.6 -818767.84 1295 113844 110571 113911 4585 114263 4548 3000 254.64151 -818761.43 -827290.43 1301 119894 116430 119857 4810 120192 4767 3100 260.13645 -805752.22 -814327.46 1312 125810 122164 125841 5026 126203 4972 3200 253.24709 -806924.7 -815363.48 1308 131802 128006 131903 5257 132275 5207 3300 254.98339 -816307.95 -824721.88 1300 137840 133866 137867 5488 138255 5446 3400 258.06171 -810544.6 -818995.13 1306 143688 139540 143905 5756 144378 5708 3500 265.94787 -807415.47 -815914.12 1306 149629 145293 149866 6007 150474 5959 3600 259.95946 -811055.11 -819609.23 1304 155615 151127 155883 6224 156461 6178 3700 263.44731 -817474.97 -826137.67 1309 161602 156922 161843 6437 162584 6386 3800 270.00426 -812723.69 -821617.95 1316 167634 162776 167855 6686 168568 6628 3900 265.93126 -812452.89 -821480.5 1301 173730 168685 173804 6911 174554 6868 4000 273.88483 -813932.35 -823042.35 1314 179826 174591 179732 7163 180443 7107 4100 270.21887 -809917.17 -819032.73 1311 185807 180380 185681 7407 186580 7354 4200 271.40518 -812241.49 -821364.84 1319 191827 186197 191674 7660 192649 7599 4300 272.14458 -809759.34 -818837.3 1311 197751 191942 197746 7930 198648 7877 4400 271.51354 -807863.87 -816898.18 1319 203812 197814 203880 8197 204472 8136 4500 273.25978 -820091.5 -829156.37 1303 209817 203635 209816 8435 210407 8390 4600 273.64187 -808552.03 -817536 1309 215776 209416 215700 8660 216388 8609 4700 280.73557 -815320.57 -824448.52 1302 221838 215285 221692 8878 222281 8834 4800 279.34435 -813587.07 -822760.59 1301 227955 221222 227775 9104 228165 9061 4900 276.06617 -798967.69 -808102.04 1308 233925 227022 233758 9345 234250 9295 5000 280.73308 -804175.98 -813417.78 1303 239813 232720 239812 9592 240300 9547 5100 281.01206 -820110.33 -829339.63 1310 245769 238486 245854 9835 246277 9783 5200 277.05804 -788575.59 -797826.92 1309 251805 244341 251853 10051 252323 10000 5300 276.61207 -805941.44 -815276.15 1301 257768 250125 257830 10260 258310 10217 5400 279.85201 -811366.45 -820668.53 1310 263855 256023 263822 10491 264304 10439 5500 283.37983 -815711.24 -825033.75 1317 269883 261866 269934 10755 270219 10696 5600 281.34069 -797431.89 -806728.48 1305 275841 267613 275929 10980 276250 10933 5700 280.0803 -813590.83 -822877.52 1322 281819 273398 281913 11228 282184 11164 5800 278.02928 -814975.62 -824152.46 1302 287831 279213 287920 11469 288115 11425 5900 285.00803 -817777.58 -827043.96 1319 293741 284920 293976 11735 294188 11674 6000 282.40232 -797964.2 -807221.72 1298 299719 290709 300001 11973 300191 11933 6100 282.26996 -816975.83 -826206.13 1310 305592 296412 306022 12218 306210 12166 6200 280.07273 -813747.04 -822964.39 1317 311518 302144 312199 12472 312105 12413 6300 286.96372 -819823.04 -829221.48 1302 317567 308006 318262 12716 318029 12672 6400 287.12845 -796052.9 -805346.88 1316 323614 313850 324311 12975 323970 12917 6500 286.5334 -806710.45 -816108.5 1313 329705 319769 330273 13209 329975 13154 6600 290.39287 -821774.58 -831294.38 1311 335615 325507 336222 13451 336086 13398 6700 285.3398 -797870.47 -807266.45 1310 341638 331351 342265 13679 342000 13627 6800 281.79138 -808463.06 -817816.49 1318 347618 337148 348385 13943 347855 13883 6900 284.36947 -817175.58 -826547.69 1301 353537 342888 354381 14191 353916 14148 7000 285.50232 -803180.05 -812491.76 1310 359487 348652 360434 14449 359916 14397 7100 288.46761 -810982.88 -820351.75 1303 365449 354444 366466 14678 365968 14633 7200 287.7378 -815563.37 -824835.48 1311 371455 360302 372455 14927 371948 14874 7300 283.60799 -804050.56 -813306.43 1295 377385 366041 378488 15148 377917 15111 7400 289.55899 -813819.36 -823185.88 1301 383346 371839 384528 15393 383939 15350 7500 285.19695 -825661.17 -834957.91 1313 389386 377688 390481 15618 389903 15563 7600 283.64952 -797798.18 -807123.85 1302 395437 383556 396531 15836 395708 15792 7700 281.33797 -803724.04 -813057.05 1296 401445 389378 402516 16069 401746 16031 7800 283.55391 -813370.62 -822762.35 1301 407503 395259 408477 16297 407793 16254 7900 282.08443 -813411.18 -822704.8 1297 413397 400965 414436 16532 413845 16493 8000 286.0298 -818686.92 -828167.11 1318 419232 406621 420413 16793 419933 16733 8100 282.89693 -788218.73 -797663.86 1318 425187 412379 426311 17042 426030 16982 8200 286.40727 -815667.23 -825176.28 1312 431225 418231 432196 17292 432064 17238 8300 292.77769 -806766.11 -816336.2 1315 437159 423983 438215 17525 438101 17468 8400 284.065 -807911.45 -817285.13 1308 443151 429782 444294 17745 444047 17695 8500 285.10621 -805414.52 -814855.45 1297 449169 435618 450151 17973 450190 17934 8600 284.52241 -807214.79 -816602.99 1305 455148 441431 456157 18190 456213 18143 8700 288.32129 -816899.81 -826282.17 1312 461156 447240 462150 18427 462197 18373 8800 285.07436 -801537.47 -810897.39 1299 467225 453100 468072 18649 468189 18608 8900 284.9501 -815406.44 -824801.37 1306 473294 458983 474141 18891 474133 18843 9000 283.2323 -811697.52 -820983.68 1307 479218 464704 480210 19124 480003 19075 9100 289.02101 -809805.47 -819193.95 1300 485128 470442 486195 19335 486010 19293 9200 289.624 -808027.26 -817365.24 1306 491088 476251 492276 19560 492011 19512 9300 290.7423 -809241.81 -818667.81 1308 497181 482155 498308 19777 497971 19727 9400 299.05855 -803894.05 -813423.32 1319 503138 487946 504381 20035 503826 19974 9500 290.6611 -819478.14 -828997.56 1325 509049 493675 510469 20260 509869 20193 9600 285.4649 -809130 -818543.5 1322 515049 499499 516423 20510 515945 20446 9700 286.34266 -813549.68 -822869.24 1323 520969 505241 522418 20764 521887 20699 9800 285.51856 -815498.71 -824822.99 1305 526948 511026 528379 20992 527902 20945 9900 289.64938 -811584.05 -821094.97 1320 532943 516833 534446 21247 533872 21185 10000 290.55725 -811486.2 -820882.29 1315 538995 522711 540386 21496 539859 21439 10100 290.51442 -798258.4 -807686.01 1318 544938 528456 546472 21730 545758 21670 10200 290.07279 -816340.39 -825697.83 1305 550829 534164 552505 21953 551804 21906 10300 292.66423 -803980.46 -813407.77 1313 556769 539902 558476 22204 557884 22149 10400 292.99652 -809467.58 -818924.69 1314 562631 545590 564410 22437 564008 22381 10500 289.10827 -808921.94 -818406.12 1311 568694 551432 570414 22663 569983 22610 10600 292.22221 -814874.66 -824333.66 1303 574775 557334 576367 22865 575950 22820 10700 295.91358 -820796.25 -830257.22 1313 580676 563022 582407 23092 582046 23037 10800 289.83428 -786948.5 -796325.35 1309 586646 568819 588429 23338 588133 23287 10900 294.49154 -821720.49 -831134.41 1323 592748 574741 594301 23568 594064 23503 11000 294.26247 -824974.24 -834435.75 1314 598686 580483 600330 23811 600193 23755 Loop time of 963.789 on 4 procs for 10000 steps with 7890 atoms Pair time (%) = 257.19 (26.6853) Bond time (%) = 0.423623 (0.0439539) Neigh time (%) = 40.638 (4.21648) Comm time (%) = 75.0655 (7.78858) Outpt time (%) = 0.0121555 (0.00126122) Other time (%) = 590.46 (61.2644) Nlocal: 1972.5 ave 2002 max 1928 min Histogram: 1 0 0 0 0 0 1 1 0 1 Nghost: 5103 ave 5133 max 5078 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 1.82616e+06 ave 2.42171e+06 max 1.19005e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7304640 Ave neighs/atom = 925.81 Ave special neighs/atom = 1.07605 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1315 = # of frozen angles Setting up run ... Memory usage per processor = 27.6043 Mbytes Step C_1 TotEng E_pair 11000 422.63125 -827129.95 -834435.75 11100 300.70165 -780591.38 -786848.41 11200 296.63666 -806920.14 -813240.36 11300 287.99673 -813306.81 -819487.12 11400 285.09336 -818284.34 -824457.49 11500 285.8918 -814125.22 -820291.11 11600 287.51129 -804226.75 -810452.51 11700 278.09212 -806725.87 -812938.7 11800 290.85372 -804898.94 -811095.82 11900 289.07624 -820733.43 -826894.93 12000 291.46618 -808857.4 -815114.27 Loop time of 33.3579 on 4 procs for 1000 steps with 7890 atoms Pair time (%) = 25.5332 (76.5431) Bond time (%) = 0.00802308 (0.0240515) Neigh time (%) = 0.0807006 (0.241924) Comm time (%) = 7.40815 (22.2081) Outpt time (%) = 0.000302255 (0.000906099) Other time (%) = 0.327533 (0.981878) Nlocal: 1972.5 ave 1999 max 1935 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 5096.75 ave 5116 max 5072 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 1.82309e+06 ave 2.42465e+06 max 1.18735e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7292356 Ave neighs/atom = 924.253 Ave special neighs/atom = 1.07605 Neighbor list builds = 2 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 26.9569 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 12000 194.28613 -808857.4 -815114.27 1314 0 0 0 0 0 0 12100 228.09407 -803167.63 -810681.43 1323 6117 5905 5923 258 6024 249 12200 241.03677 -813540.12 -821276.05 1314 12227 11815 11929 481 11936 481 12300 252.95722 -814297.75 -822051.05 1317 18312 17734 17867 708 17981 705 12400 252.21188 -791354.51 -799852.74 1299 24251 23499 23889 946 23966 961 12500 251.48544 -814842.31 -823808.55 1307 30096 29153 30002 1185 29911 1192 12600 243.66294 -816646.01 -825527.88 1313 36116 34971 35962 1428 35834 1429 12700 239.74302 -810517.49 -819647.71 1304 42037 40694 41969 1668 41911 1678 12800 242.12717 -798860.73 -807858.63 1307 48098 46581 47892 1876 47959 1883 12900 251.43474 -817289.18 -826219.12 1313 54190 52473 53923 2128 53880 2129 13000 253.78569 -807149.27 -816116.3 1297 60157 58206 59939 2385 59932 2402 13100 252.25642 -813510.27 -822262.21 1319 66023 63897 65970 2618 65916 2613 13200 254.47561 -803604.76 -812305.22 1304 72016 69700 72018 2867 71935 2877 13300 251.61834 -805013.14 -813661.69 1299 77898 75397 77995 3083 78065 3098 13400 253.7062 -826161.62 -834863.15 1303 83840 81155 84033 3320 84017 3331 13500 252.67958 -806204.7 -814884.55 1325 89804 86921 90037 3558 90109 3547 13600 259.22716 -807888.6 -816814.14 1299 95779 92688 95940 3794 96165 3809 13700 263.50836 -809068.1 -818128.1 1315 101747 98475 101897 4050 102244 4049 13800 255.51419 -810215.6 -819370.43 1315 107763 104292 107923 4296 108258 4295 13900 261.04382 -806249.93 -815576.53 1300 113844 110198 113911 4546 114263 4560 14000 264.36569 -802142.71 -811428.71 1310 119894 116045 119857 4773 120192 4777 14100 266.44561 -803389.15 -812835.88 1313 125810 121762 125841 4986 126203 4987 14200 265.80529 -818268.3 -827458.79 1300 131802 127598 131903 5218 132275 5232 14300 262.90237 -800814.75 -809989.32 1309 137840 133451 137867 5452 138255 5457 14400 265.24328 -804371.95 -813562 1320 143688 139116 143905 5719 144378 5713 14500 260.41715 -806562.6 -815624.82 1310 149629 144870 149866 5971 150474 5975 14600 264.33684 -820824.6 -829871.45 1299 155615 150670 155883 6187 156461 6202 14700 265.29516 -797865.31 -806986.93 1302 161602 156482 161843 6399 162584 6411 14800 263.29308 -813571.96 -822644.6 1319 167634 162317 167855 6647 168568 6642 14900 267.43097 -811082.85 -820249.09 1309 173730 168204 173804 6871 174554 6876 15000 266.8311 -798452.11 -807698.94 1310 179826 174134 179732 7122 180443 7126 15100 262.00654 -812743.55 -822074.06 1306 185807 179911 185681 7366 186580 7374 15200 265.35798 -805849.46 -815093.99 1321 191827 185746 191674 7618 192649 7611 15300 267.8345 -829304.69 -838548.92 1325 197751 191476 197746 7887 198648 7876 15400 266.97909 -804351.74 -813692.66 1305 203812 197356 203880 8157 204472 8166 15500 262.58813 -799149.23 -808351.22 1309 209817 203183 209816 8394 210407 8399 15600 267.80388 -810102.02 -819416.74 1307 215776 208961 215700 8616 216388 8623 15700 264.73138 -818667.85 -827973.1 1304 221838 214840 221692 8831 222281 8841 15800 266.89219 -804088.17 -813337.97 1303 227955 220787 227775 9059 228165 9070 15900 271.10619 -810702.38 -820084.81 1302 233925 226561 233758 9299 234250 9311 16000 272.14631 -815152.5 -824463.34 1308 239813 232240 239812 9546 240300 9552 16100 269.34786 -816068.25 -825412.53 1310 245769 238006 245854 9788 246277 9792 16200 266.65015 -805077.68 -814310.67 1309 251805 243839 251853 10002 252323 10007 16300 272.03091 -806332.54 -815664.08 1303 257768 249610 257830 10210 258310 10221 16400 271.88055 -820556.17 -829914.96 1305 263855 255500 263822 10444 264304 10453 16500 272.5087 -797170.98 -806546.47 1316 269883 261347 269934 10708 270219 10706 16600 266.74579 -807081.28 -816390.14 1305 275841 267120 275929 10933 276250 10942 16700 271.74723 -800653.87 -810080.51 1320 281819 272909 281913 11182 282184 11176 16800 266.53679 -817076.2 -826467.43 1305 287831 278717 287920 11424 288115 11433 16900 265.59031 -803421.61 -812726.16 1311 293741 284420 293976 11690 294188 11693 17000 268.25742 -813248.22 -822620.46 1311 299719 290201 300001 11926 300191 11929 17100 267.1039 -813433.76 -822809.11 1303 305592 295885 306022 12172 306210 12183 17200 276.35681 -816148.99 -825553.41 1314 311518 301607 312199 12424 312105 12424 17300 279.72938 -814999.01 -824403.11 1312 317567 307465 318262 12666 318029 12668 17400 274.48976 -797917.51 -807272.96 1311 323614 313328 324311 12926 323970 12929 17500 277.61911 -811157.79 -820572.63 1310 329705 319235 330273 13159 329975 13163 17600 269.44253 -808436.58 -817697.57 1297 335615 324953 336222 13402 336086 13419 17700 271.97556 -803634.04 -813045.44 1308 341638 330807 342265 13629 342000 13635 17800 274.19724 -802771.67 -812040.41 1317 347618 336598 348385 13894 347855 13891 17900 273.71053 -819739.19 -829011.52 1303 353537 342336 354381 14141 353916 14152 18000 274.44859 -797878.86 -807284.49 1307 359487 348109 360434 14399 359916 14406 18100 272.77288 -806849.6 -816155.18 1296 365449 353897 366466 14625 365968 14643 18200 270.16397 -814940.34 -824282.67 1310 371455 359729 372455 14876 371948 14880 18300 269.44173 -805690.16 -815032.5 1302 377385 365461 378488 15099 377917 15111 18400 271.61521 -816394.01 -825728.01 1307 383346 371247 384528 15340 383939 15347 18500 269.08214 -794813.64 -804207.43 1315 389386 377102 390481 15565 389903 15564 18600 270.56628 -807614.2 -816905.81 1305 395437 382977 396531 15784 395708 15793 18700 269.92606 -817249.78 -826566.26 1305 401445 388791 402516 16015 401746 16024 18800 276.22016 -801000.64 -810301.38 1298 407503 394647 408477 16243 407793 16259 18900 276.18647 -810591.68 -820087.19 1302 413397 400367 414436 16479 413845 16491 19000 274.15154 -812519.6 -821898.61 1323 419232 406002 420413 16738 419933 16729 19100 274.14006 -800418.41 -809716.34 1302 425187 411768 426311 16986 426030 16998 19200 271.10439 -811825.51 -821257.72 1318 431225 417607 432196 17237 432064 17233 19300 274.52564 -818185.98 -827611.24 1316 437159 423384 438215 17473 438101 17471 19400 269.31201 -802297.38 -811568.68 1311 443151 429177 444294 17691 444047 17694 19500 274.07445 -802601.87 -811996.89 1302 449169 434994 450151 17918 450190 17930 19600 276.12162 -803929.46 -813363.78 1300 455148 440815 456157 18134 456213 18148 19700 272.15789 -826182.58 -835546.42 1301 461156 446635 462150 18373 462197 18386 19800 273.90808 -808272.47 -817623.62 1301 467225 452503 468072 18593 468189 18606 19900 270.95923 -806558.81 -815867.35 1304 473294 458375 474141 18837 474133 18847 20000 276.679 -796663.38 -806070.28 1301 479218 464104 480210 19072 480003 19085 20100 276.12779 -818002.18 -827430.66 1296 485128 469844 486195 19283 486010 19301 20200 272.3336 -815439.89 -824887.1 1301 491088 475596 492276 19509 492011 19522 20300 273.06225 -815511.73 -824876.61 1302 497181 481514 498308 19728 497971 19740 20400 269.40186 -801259.52 -810666.25 1302 503138 487280 504381 19986 503826 19998 20500 275.6005 -809009.76 -818446.67 1312 509049 493020 510469 20213 509869 20215 20600 270.59011 -824112.91 -833496.9 1316 515049 498828 516423 20464 515945 20462 20700 269.40621 -800231.53 -809730.38 1317 520969 504552 522418 20720 521887 20717 20800 272.89922 -796845.4 -806411.56 1302 526948 510334 528379 20951 527902 20963 20900 269.11152 -822590.99 -831959.59 1314 532943 516136 534446 21209 533872 21209 21000 277.02852 -808255.64 -817574.43 1316 538995 521977 540386 21459 539859 21457 21100 274.9351 -801140.89 -810512.79 1299 544938 527756 546472 21693 545758 21708 21200 272.45828 -814000.71 -823305.4 1290 550829 533457 552505 21919 551804 21943 21300 271.45883 -813663.93 -822929.5 1310 556769 539221 558476 22169 557884 22173 21400 271.33967 -811748.56 -821086.51 1304 562631 544939 564410 22402 564008 22412 21500 265.26458 -811298.84 -820573.56 1304 568694 550819 570414 22628 569983 22638 21600 277.71465 -798257.56 -807682.51 1295 574775 556702 576367 22833 575950 22852 21700 280.70539 -805640.61 -815075.37 1305 580676 562433 582407 23063 582046 23072 21800 276.50677 -818981.76 -828416.08 1300 586646 568228 588429 23311 588133 23325 21900 273.45938 -804658.56 -814068.36 1303 592748 574137 594301 23546 594064 23557 22000 274.65659 -815621.71 -825050.8 1303 598686 579873 600330 23794 600193 23805 Loop time of 958.783 on 4 procs for 10000 steps with 7857 atoms Pair time (%) = 255.862 (26.6861) Bond time (%) = 0.419983 (0.0438038) Neigh time (%) = 40.5258 (4.2268) Comm time (%) = 73.9909 (7.71717) Outpt time (%) = 0.0102122 (0.00106512) Other time (%) = 587.974 (61.3251) Nlocal: 1964.25 ave 1988 max 1932 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 5087.5 ave 5114 max 5048 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 1.81892e+06 ave 2.40989e+06 max 1.1815e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7275689 Ave neighs/atom = 926.014 Ave special neighs/atom = 1.07216 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1304 = # of frozen angles Setting up run ... Memory usage per processor = 27.8713 Mbytes Step C_1 TotEng E_pair 22000 415.51694 -817627.35 -825050.8 22100 303.73794 -799610.94 -806129.75 22200 294.81747 -808819.39 -815254.06 22300 294.73067 -814373.08 -820768.13 22400 298.00195 -812961.56 -819294.71 22500 298.76471 -836367.67 -842738.94 22600 289.14019 -804427.74 -810771.67 22700 299.34089 -804890.45 -811180.35 22800 293.39784 -821856.68 -828186.33 22900 293.56805 -805727.48 -811981.61 23000 295.91896 -806157.25 -812499.08 Loop time of 33.0513 on 4 procs for 1000 steps with 7857 atoms Pair time (%) = 25.4451 (76.9866) Bond time (%) = 0.00815678 (0.0246792) Neigh time (%) = 0.0801113 (0.242385) Comm time (%) = 7.19515 (21.7697) Outpt time (%) = 0.000301003 (0.000910717) Other time (%) = 0.322496 (0.975746) Nlocal: 1964.25 ave 1996 max 1927 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 5085.25 ave 5114 max 5043 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 1.81335e+06 ave 2.39726e+06 max 1.17487e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7253409 Ave neighs/atom = 923.178 Ave special neighs/atom = 1.07216 Neighbor list builds = 2 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 27.2238 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 23000 197.25406 -806157.25 -812499.08 1303 0 0 0 0 0 0 23100 228.07348 -830369.17 -837869.57 1311 6117 5955 5923 260 6024 252 23200 240.0661 -801961.46 -809715.32 1313 12227 11880 11929 487 11936 477 23300 252.8253 -804781.34 -812501.76 1303 18312 17781 17867 717 17981 717 23400 257.08347 -797347.31 -805897.58 1298 24251 23543 23889 955 23966 960 23500 252.91613 -810153.83 -819056.15 1306 30096 29201 30002 1198 29911 1195 23600 247.75449 -802080.48 -810838.58 1313 36116 35029 35962 1442 35834 1432 23700 243.54386 -818620.2 -827842.83 1308 42037 40764 41969 1684 41911 1679 23800 249.45985 -818619.36 -827698.65 1303 48098 46636 47892 1890 47959 1890 23900 258.01968 -805086.91 -814075.63 1309 54190 52536 53923 2144 53880 2138 24000 264.35454 -811204.19 -820286.11 1298 60157 58298 59939 2401 59932 2406 24100 257.50247 -808684.73 -817318.93 1312 66023 63996 65970 2632 65916 2623 24200 262.10716 -803939.66 -812691.05 1306 72016 69811 72018 2881 71935 2878 24300 258.45038 -811799.09 -820576.39 1301 77898 75513 77995 3096 78065 3098 24400 257.81972 -810639.55 -819135.03 1301 83840 81267 84033 3334 84017 3336 24500 255.71978 -802983.11 -811684.59 1311 89804 87062 90037 3575 90109 3567 24600 263.47618 -808588.25 -817530.82 1302 95779 92864 95940 3810 96165 3811 24700 253.84256 -802689.05 -811469.9 1321 101747 98678 101897 4066 102244 4048 24800 263.63176 -809125.94 -818237.77 1317 107763 104517 107923 4310 108258 4296 24900 260.41664 -807650.41 -816853.47 1306 113844 110440 113911 4561 114263 4558 25000 262.7818 -809355.43 -818600.78 1301 119894 116287 119857 4786 120192 4788 25100 261.31363 -818126.13 -827313.13 1306 125810 122013 125841 5000 126203 4997 25200 266.78553 -800689.2 -810090 1307 131802 127840 131903 5230 132275 5226 25300 269.46314 -815560.94 -824756.59 1306 137840 133702 137867 5460 138255 5457 25400 264.98641 -813833.67 -822973.53 1314 143688 139371 143905 5726 144378 5715 25500 263.9492 -804832.37 -813971.97 1314 149629 145130 149866 5977 150474 5966 25600 259.80969 -805389.81 -814471.78 1299 155615 150928 155883 6191 156461 6195 25700 263.78391 -808419.2 -817553.62 1301 161602 156742 161843 6407 162584 6409 25800 262.69028 -810512.08 -819657.2 1301 167634 162572 167855 6659 168568 6661 25900 270.55185 -819522.52 -828722.65 1305 173730 168472 173804 6883 174554 6881 26000 261.35464 -818448.44 -827695.89 1308 179826 174368 179732 7135 180443 7130 26100 268.7323 -808489.69 -817822.37 1311 185807 180151 185681 7378 186580 7370 26200 264.4555 -810092.06 -819282.41 1307 191827 185974 191674 7630 192649 7626 26300 268.89174 -815035.41 -824335.68 1322 197751 191709 197746 7900 198648 7881 26400 264.95252 -821095.67 -830343.78 1311 203812 197552 203880 8169 204472 8161 26500 265.1607 -804981.96 -814189.2 1310 209817 203381 209816 8407 210407 8400 26600 267.63323 -797793.61 -807008.15 1310 215776 209149 215700 8631 216388 8624 26700 271.51617 -835202.14 -844476.85 1312 221838 215025 221692 8848 222281 8839 26800 274.50692 -800363.03 -809571.43 1303 227955 220956 227775 9074 228165 9074 26900 265.79218 -820581.83 -829799.24 1317 233925 226741 233758 9313 234250 9299 27000 265.91681 -801544.67 -810748.19 1309 239813 232432 239812 9559 240300 9553 27100 266.62733 -800529.67 -809675.8 1309 245769 238199 245854 9801 246277 9795 27200 267.73427 -822604.93 -831819.96 1309 251805 244042 251853 10015 252323 10009 27300 267.81223 -816746.35 -825981.25 1306 257768 249826 257830 10222 258310 10219 27400 266.70644 -805395.6 -814612.76 1300 263855 255703 263822 10454 264304 10457 27500 269.14613 -809854.91 -819108.1 1318 269883 261528 269934 10717 270219 10702 27600 272.50021 -816851.98 -826185.08 1301 275841 267291 275929 10943 276250 10945 27700 270.51994 -803065.24 -812329.14 1313 281819 273075 281913 11192 282184 11182 27800 267.70985 -832793.2 -842116.61 1305 287831 278880 287920 11434 288115 11432 27900 271.8874 -801240.21 -810456.91 1316 293741 284591 293976 11701 294188 11688 28000 270.09102 -796857.3 -806067.07 1300 299719 290392 300001 11938 300191 11941 28100 270.76254 -822675.67 -831913.17 1307 305592 296086 306022 12184 306210 12180 28200 270.6028 -818503.58 -827649.93 1309 311518 301819 312199 12439 312105 12433 28300 271.15051 -799167.33 -808306.71 1298 317567 307681 318262 12685 318029 12690 28400 267.6932 -801092.71 -810276.24 1309 323614 313548 324311 12945 323970 12939 28500 270.8103 -814185.64 -823326.68 1306 329705 319457 330273 13181 329975 13178 28600 271.31981 -820663.52 -829941.06 1306 335615 325205 336222 13424 336086 13421 28700 271.25742 -789255.04 -798633.29 1297 341638 331045 342265 13652 342000 13658 28800 270.79021 -822993.88 -832256.84 1318 347618 336846 348385 13914 347855 13899 28900 268.34832 -805767.25 -815118.37 1303 353537 342584 354381 14162 353916 14162 29000 265.99092 -802548.37 -811752.29 1299 359487 348359 360434 14421 359916 14425 29100 272.73358 -825509.26 -834770.75 1294 365449 354154 366466 14649 365968 14658 29200 268.51154 -809065.91 -818406.49 1310 371455 359960 372455 14899 371948 14892 29300 267.45538 -808190.23 -817509.09 1292 377385 365709 378488 15122 377917 15133 29400 275.89637 -811160.97 -820443.93 1308 383346 371457 384528 15368 383939 15363 29500 274.53969 -815962.69 -825301.18 1314 389386 377305 390481 15594 389903 15583 29600 272.45815 -808909.52 -818285.34 1303 395437 383169 396531 15814 395708 15814 29700 274.42403 -805544.58 -814912.92 1298 401445 389001 402516 16044 401746 16049 29800 275.06964 -805505.29 -814829.42 1302 407503 394843 408477 16273 407793 16274 29900 276.07057 -815622.38 -825092.98 1293 413397 400545 414436 16507 413845 16517 30000 276.12485 -812095.67 -821490.35 1318 419232 406201 420413 16769 419933 16754 30100 268.09364 -798934.5 -808280.78 1306 425187 411963 426311 17021 426030 17018 30200 273.17919 -816169.83 -825528.38 1312 431225 417804 432196 17270 432064 17261 30300 273.23506 -794506.08 -803830.51 1315 437159 423549 438215 17506 438101 17494 30400 275.464 -810030.49 -819542.2 1305 443151 429348 444294 17725 444047 17723 30500 268.66971 -814299.83 -823570.27 1308 449169 435194 450151 17953 450190 17948 30600 268.59902 -812587.75 -821975.72 1299 455148 441008 456157 18170 456213 18174 30700 273.31919 -809421.09 -818835.34 1301 461156 446799 462150 18411 462197 18413 30800 273.44622 -806184.43 -815467.87 1300 467225 452667 468072 18633 468189 18636 30900 276.24328 -802856.13 -812290.33 1300 473294 458563 474141 18876 474133 18879 31000 273.69908 -811139.33 -820621.62 1302 479218 464280 480210 19112 480003 19113 31100 275.80864 -817201.73 -826559.01 1295 485128 470007 486195 19323 486010 19331 31200 273.29453 -799701.99 -809053.46 1300 491088 475779 492276 19549 492011 19552 31300 275.53774 -813976.11 -823350.51 1303 497181 481691 498308 19767 497971 19767 31400 276.65233 -811000.56 -820351.82 1307 503138 487479 504381 20025 503826 20021 31500 273.71607 -804665.97 -813969.84 1316 509049 493225 510469 20252 509869 20239 31600 275.2572 -817938.75 -827344.93 1320 515049 499036 516423 20502 515945 20485 31700 271.58968 -809836.36 -819091.21 1315 520969 504769 522418 20754 521887 20742 31800 278.43372 -818852.16 -828346.45 1311 526948 510564 528379 20983 527902 20975 31900 277.18575 -810906.56 -820315.48 1314 532943 516347 534446 21240 533872 21229 32000 275.58884 -800640.12 -810096.64 1323 538995 522205 540386 21489 539859 21469 32100 275.61151 -810324.9 -819769.81 1300 544938 527974 546472 21723 545758 21726 32200 273.19973 -798280.88 -807687.18 1299 550829 533714 552505 21947 551804 21951 32300 273.06433 -814748.64 -824093.34 1306 556769 539476 558476 22198 557884 22195 32400 275.43816 -811199.34 -820616.63 1302 562631 545170 564410 22433 564008 22434 32500 277.30648 -804869.55 -814212.39 1302 568694 551025 570414 22657 569983 22658 32600 277.12221 -807495.45 -816855.95 1303 574775 556922 576367 22862 575950 22862 32700 276.81169 -820472.62 -829663.68 1309 580676 562642 582407 23089 582046 23083 32800 279.95894 -806977.68 -816285.16 1317 586646 568458 588429 23336 588133 23322 32900 280.64668 -809696.3 -819059.01 1319 592748 574371 594301 23567 594064 23551 33000 278.80238 -799906.97 -809342.32 1310 598686 580133 600330 23811 600193 23804 Loop time of 963.232 on 4 procs for 10000 steps with 7878 atoms Pair time (%) = 255.992 (26.5763) Bond time (%) = 0.420748 (0.0436808) Neigh time (%) = 40.4813 (4.20265) Comm time (%) = 73.47 (7.62745) Outpt time (%) = 0.00995827 (0.00103384) Other time (%) = 592.858 (61.5489) Nlocal: 1969.5 ave 1996 max 1924 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 5077.75 ave 5115 max 5040 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 1.82046e+06 ave 2.39987e+06 max 1.18864e+06 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 7281834 Ave neighs/atom = 924.325 Ave special neighs/atom = 1.07464 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1311 = # of frozen angles Setting up run ... Memory usage per processor = 28.1385 Mbytes Step C_1 TotEng E_pair 33000 416.02126 -801848.19 -809342.32 33100 307.87532 -815828.88 -822345.84 33200 304.29258 -813210.52 -819779.71 33300 298.27397 -804403.73 -810769.35 33400 293.94723 -821744.58 -828089.83 33500 297.85105 -807192.36 -813585.84 33600 300.15763 -808116.65 -814502.6 33700 300.29336 -805899.22 -812275.76 33800 293.63898 -811452.23 -817800.59 33900 301.01952 -812255.5 -818604.38 34000 302.70904 -816054.42 -822379.6 Loop time of 33.1405 on 4 procs for 1000 steps with 7878 atoms Pair time (%) = 25.456 (76.8123) Bond time (%) = 0.00821358 (0.0247841) Neigh time (%) = 0.120726 (0.364284) Comm time (%) = 7.22824 (21.8109) Outpt time (%) = 0.000294924 (0.000889918) Other time (%) = 0.327051 (0.98686) Nlocal: 1969.5 ave 2009 max 1934 min Histogram: 1 0 1 0 0 0 1 0 0 1 Nghost: 5071.25 ave 5095 max 5057 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 1.81455e+06 ave 2.39922e+06 max 1.198e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7258183 Ave neighs/atom = 921.323 Ave special neighs/atom = 1.07464 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 27.491 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 34000 201.78034 -816054.42 -822379.6 1310 0 0 0 0 0 0 34100 231.47179 -806833.44 -814348.84 1310 6117 5932 5923 260 6024 260 34200 244.99246 -820272.8 -828140.14 1304 12227 11861 11929 487 11936 493 34300 254.5002 -793933.78 -801652.35 1308 18312 17772 17867 717 17981 719 34400 258.12238 -807744.62 -816408.49 1302 24251 23525 23889 955 23966 963 34500 257.70733 -810228.21 -819023.38 1313 30096 29197 30002 1195 29911 1192 34600 254.9341 -811944.04 -821032.72 1316 36116 35023 35962 1438 35834 1432 34700 246.78954 -821322.74 -830664.77 1303 42037 40758 41969 1682 41911 1689 34800 249.13532 -811179.27 -820307.33 1308 48098 46646 47892 1889 47959 1891 34900 260.32863 -804799.75 -813977.08 1318 54190 52555 53923 2139 53880 2131 35000 258.69402 -809429.23 -818509.01 1298 60157 58316 59939 2394 59932 2406 35100 259.83934 -830031.16 -838853.37 1311 66023 63998 65970 2626 65916 2625 35200 260.80523 -801149.8 -809958.02 1312 72016 69808 72018 2874 71935 2872 35300 254.87016 -805674.73 -814482.45 1312 77898 75522 77995 3088 78065 3086 35400 256.03579 -805647.1 -814234.33 1316 83840 81278 84033 3324 84017 3318 35500 261.30884 -810143.68 -819056.98 1316 89804 87058 90037 3563 90109 3557 35600 258.20548 -812560.14 -821469.67 1296 95779 92848 95940 3797 96165 3811 35700 266.10442 -815093.03 -824212 1311 101747 98629 101897 4053 102244 4052 35800 260.72745 -810242.29 -819504.58 1313 107763 104460 107923 4298 108258 4295 35900 261.34831 -799494.78 -808689.15 1301 113844 110384 113911 4547 114263 4556 36000 260.85247 -812288.24 -821595.89 1299 119894 116239 119857 4772 120192 4783 36100 259.53279 -815584.88 -824939.03 1308 125810 121973 125841 4986 126203 4988 36200 261.7855 -794412.98 -803641.21 1310 131802 127786 131903 5218 132275 5218 36300 265.03571 -811296.61 -820565.96 1307 137840 133614 137867 5450 138255 5453 36400 268.38791 -822334.23 -831698.23 1308 143688 139294 143905 5717 144378 5719 36500 269.63966 -800510.63 -809830.42 1307 149629 145062 149866 5970 150474 5973 36600 262.42906 -808266.59 -817359.48 1297 155615 150874 155883 6184 156461 6197 36700 268.366 -815968.45 -825165.86 1302 161602 156677 161843 6398 162584 6406 36800 268.52056 -812107.27 -821226.07 1307 167634 162544 167855 6648 168568 6651 36900 269.16761 -805908.4 -815084.87 1310 173730 168448 173804 6871 174554 6871 37000 273.40999 -808518.4 -817763.34 1321 179826 174370 179732 7123 180443 7112 37100 270.39835 -813821.91 -823081.92 1302 185807 180156 185681 7368 186580 7376 37200 265.93847 -797646.14 -806959.65 1314 191827 185976 191674 7623 192649 7619 37300 267.43345 -811838.13 -821208.23 1320 197751 191725 197746 7892 198648 7882 37400 272.64859 -807450.42 -816887.31 1313 203812 197603 203880 8160 204472 8157 37500 263.57198 -805970.71 -815347.05 1311 209817 203420 209816 8398 210407 8397 37600 265.17399 -818833.81 -828101.52 1308 215776 209191 215700 8621 216388 8623 37700 270.9071 -802675.86 -812079.82 1301 221838 215078 221692 8836 222281 8845 37800 273.28473 -814351.6 -823745.02 1301 227955 221018 227775 9065 228165 9074 37900 275.10854 -807968.59 -817291.25 1313 233925 226818 233758 9304 234250 9301 38000 267.65615 -803547.14 -812795.36 1306 239813 232492 239812 9549 240300 9553 38100 275.17372 -818220.09 -827544.59 1313 245769 238255 245854 9793 246277 9790 38200 268.53829 -807364.33 -816577.13 1304 251805 244107 251853 10008 252323 10014 38300 267.18345 -806614.7 -815888.72 1292 257768 249887 257830 10219 258310 10237 38400 266.04656 -805058.74 -814332.85 1314 263855 255790 263822 10455 264304 10451 38500 266.27723 -814696.71 -823974.63 1317 269883 261640 269934 10717 270219 10710 38600 273.69116 -807815.18 -817271.5 1307 275841 267407 275929 10942 276250 10945 38700 271.36746 -818147.96 -827544.35 1318 281819 273189 281913 11192 282184 11184 38800 270.80131 -808175.16 -817605.72 1308 287831 279008 287920 11434 288115 11436 38900 274.39082 -801141.14 -810599.39 1317 293741 284722 293976 11702 294188 11695 39000 268.04527 -810036.58 -819345.04 1307 299719 290514 300001 11940 300191 11943 39100 270.25222 -808561.48 -817926.01 1313 305592 296213 306022 12183 306210 12180 39200 268.44052 -824932.25 -834291.7 1311 311518 301947 312199 12436 312105 12435 39300 267.35338 -794004.27 -803247.43 1303 317567 307799 318262 12678 318029 12685 39400 266.46602 -831520.28 -840798.65 1302 323614 313648 324311 12939 323970 12947 39500 262.27708 -796810.48 -806120.44 1319 329705 319557 330273 13174 329975 13165 39600 267.74377 -827306.59 -836685.28 1311 335615 325302 336222 13415 336086 13414 39700 267.63518 -804034.14 -813435.4 1299 341638 331136 342265 13643 342000 13654 39800 265.85519 -795765.17 -805115.93 1314 347618 336917 348385 13907 347855 13903 39900 268.72645 -828100.09 -837494.44 1307 353537 342649 354381 14154 353916 14157 40000 270.01834 -789968.34 -799422.2 1311 359487 348432 360434 14412 359916 14411 40100 268.16993 -816110.95 -825463.78 1310 365449 354225 366466 14640 365968 14640 40200 272.40071 -814407.29 -823805.53 1307 371455 360040 372455 14890 371948 14893 40300 269.51853 -803091.87 -812467.04 1307 377385 365794 378488 15109 377917 15112 40400 272.1333 -816537.6 -825910.71 1308 383346 371581 384528 15355 383939 15357 40500 270.95431 -802465.29 -811760.66 1323 389386 377413 390481 15579 389903 15566 40600 270.67028 -822075.33 -831306.79 1310 395437 383275 396531 15798 395708 15798 40700 269.99192 -806000.35 -815294.2 1309 401445 389081 402516 16027 401746 16028 40800 275.27172 -805250.06 -814613.54 1309 407503 394917 408477 16254 407793 16255 40900 274.16607 -803809.82 -813197.21 1301 413397 400630 414436 16487 413845 16496 41000 277.28197 -823995.68 -833461.3 1322 419232 406284 420413 16746 419933 16734 41100 277.96789 -805359.04 -814712.56 1317 425187 412053 426311 16995 426030 16988 41200 272.80944 -801490.65 -810865.45 1326 431225 417919 432196 17244 432064 17228 41300 273.63626 -803666.93 -813103.41 1324 437159 423678 438215 17479 438101 17465 41400 273.61817 -822858.19 -832320.16 1313 443151 429458 444294 17697 444047 17694 41500 275.12636 -817294.64 -826767.26 1305 449169 435298 450151 17923 450190 17928 41600 271.20022 -809374.75 -818799.07 1313 455148 441093 456157 18139 456213 18136 41700 272.1508 -800131.08 -809495.2 1311 461156 446921 462150 18376 462197 18375 41800 273.01968 -814144.67 -823520.07 1299 467225 452769 468072 18596 468189 18607 41900 276.09972 -815050.69 -824470.55 1307 473294 458646 474141 18837 474133 18840 42000 274.37514 -810156.03 -819528.68 1309 479218 464370 480210 19069 480003 19070 42100 274.88059 -798832.31 -808282.71 1299 485128 470102 486195 19280 486010 19291 42200 272.51646 -809698.06 -818971.23 1306 491088 475889 492276 19502 492011 19506 42300 270.98936 -821978.56 -831374.12 1302 497181 481781 498308 19719 497971 19727 42400 273.96663 -791837 -801297.09 1308 503138 487574 504381 19977 503826 19979 42500 280.85158 -800319.7 -809794.12 1310 509049 493301 510469 20205 509869 20205 42600 276.01928 -818200.41 -827520.65 1318 515049 499125 516423 20454 515945 20446 42700 273.60254 -806882.41 -816345.55 1317 520969 504831 522418 20709 521887 20702 42800 274.15944 -806857.52 -816142.93 1305 526948 510636 528379 20938 527902 20943 42900 272.88684 -806273.46 -815578.7 1320 532943 516421 534446 21193 533872 21183 43000 274.5222 -820412.34 -829766.68 1316 538995 522307 540386 21442 539859 21436 43100 271.15614 -807521.79 -816757.34 1304 544938 528047 546472 21675 545758 21681 43200 273.73746 -820946.58 -830278.94 1305 550829 533772 552505 21900 551804 21905 43300 270.45343 -804507.9 -813883.31 1303 556769 539532 558476 22153 557884 22160 43400 275.48737 -813746.47 -823141.78 1289 562631 545254 564410 22387 564008 22408 43500 277.99156 -802301.29 -811759.44 1304 568694 551112 570414 22613 569983 22619 43600 273.67588 -813180.97 -822672.11 1306 574775 556998 576367 22816 575950 22820 43700 277.22751 -815607.98 -825001.21 1309 580676 562720 582407 23044 582046 23045 43800 276.35018 -799093.68 -808498.57 1306 586646 568519 588429 23289 588133 23293 43900 280.44627 -815348.84 -824732.98 1316 592748 574421 594301 23519 594064 23513 44000 276.40517 -814916.83 -824361.38 1311 598686 580189 600330 23764 600193 23763 Loop time of 964.941 on 4 procs for 10000 steps with 7881 atoms Pair time (%) = 256.206 (26.5515) Bond time (%) = 0.421889 (0.0437217) Neigh time (%) = 40.3367 (4.18023) Comm time (%) = 71.8193 (7.44287) Outpt time (%) = 0.00981432 (0.00101709) Other time (%) = 596.147 (61.7807) Nlocal: 1970.25 ave 2016 max 1925 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 5080.75 ave 5106 max 5051 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 1.82075e+06 ave 2.40026e+06 max 1.2034e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7282995 Ave neighs/atom = 924.121 Ave special neighs/atom = 1.07499 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1312 = # of frozen angles Setting up run ... Memory usage per processor = 28.4054 Mbytes Step C_1 TotEng E_pair 44000 414.34411 -816902.87 -824361.38 44100 305.17774 -807711.84 -814260.36 44200 296.05572 -799927.71 -806425.21 44300 297.36699 -819618.06 -826091.83 44400 298.06614 -824460.73 -830884.89 44500 291.42205 -796316.12 -802705.07 44600 287.369 -805940.59 -812158.81 44700 300.40168 -813825.4 -820258.4 44800 295.8409 -822103.42 -828404.77 44900 297.56721 -793759.77 -800126.41 45000 295.50133 -815852.63 -822153.45 Loop time of 33.1975 on 4 procs for 1000 steps with 7881 atoms Pair time (%) = 25.5878 (77.0775) Bond time (%) = 0.00823522 (0.0248067) Neigh time (%) = 0.120275 (0.362301) Comm time (%) = 7.14698 (21.5286) Outpt time (%) = 0.00329757 (0.00993317) Other time (%) = 0.330918 (0.996815) Nlocal: 1970.25 ave 1998 max 1924 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 5073.75 ave 5097 max 5037 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 1.81714e+06 ave 2.39986e+06 max 1.19047e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7268576 Ave neighs/atom = 922.291 Ave special neighs/atom = 1.07499 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 27.758 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 45000 196.97584 -815852.63 -822153.45 1311 0 0 0 0 0 0 45100 227.26782 -827901.97 -835441.17 1308 6117 5948 5923 262 6024 265 45200 247.46825 -807787.32 -815740.39 1316 12227 11861 11929 490 11936 485 45300 249.6603 -797793.78 -805599.58 1311 18312 17770 17867 718 17981 718 45400 257.0429 -820719.61 -829346.79 1300 24251 23505 23889 957 23966 968 45500 245.21643 -816532.96 -825287.39 1305 30096 29162 30002 1198 29911 1204 45600 247.36253 -807784.55 -816554.97 1318 36116 34989 35962 1439 35834 1432 45700 246.89396 -813374.89 -822636.53 1309 42037 40729 41969 1684 41911 1686 45800 247.89625 -810144.5 -819343.24 1295 48098 46620 47892 1890 47959 1906 45900 255.8869 -823511.08 -832675.6 1314 54190 52522 53923 2143 53880 2140 46000 258.90526 -797289.55 -806378.63 1293 60157 58277 59939 2401 59932 2419 46100 259.7631 -818538.75 -827508.27 1307 66023 63971 65970 2635 65916 2639 46200 257.01743 -804996.83 -813833.27 1305 72016 69787 72018 2884 71935 2890 46300 255.16245 -812756.34 -821584.99 1299 77898 75485 77995 3101 78065 3113 46400 256.3706 -815630.82 -824393.31 1313 83840 81225 84033 3335 84017 3333 46500 264.42118 -805455.45 -814361.31 1319 89804 87007 90037 3574 90109 3566 46600 264.52707 -813368.61 -822300.36 1295 95779 92793 95940 3808 96165 3824 46700 262.18066 -813721.14 -822819.67 1321 101747 98588 101897 4065 102244 4055 46800 262.55514 -803515.51 -812745.61 1307 107763 104421 107923 4309 108258 4313 46900 260.90231 -819768.07 -828993.95 1302 113844 110329 113911 4558 114263 4567 47000 262.90449 -807892.06 -817170.73 1308 119894 116210 119857 4785 120192 4788 47100 263.46331 -809389.72 -818590.64 1313 125810 121951 125841 4999 126203 4997 47200 259.47229 -811422.71 -820749.08 1306 131802 127756 131903 5232 132275 5237 47300 259.06629 -810029.54 -819151.68 1307 137840 133634 137867 5463 138255 5467 47400 261.91152 -807555.84 -816777.76 1305 143688 139295 143905 5733 144378 5739 47500 261.34673 -815095.51 -824299.37 1308 149629 145049 149866 5986 150474 5989 47600 262.17697 -815876.63 -824978.37 1309 155615 150835 155883 6201 156461 6203 47700 269.97271 -802800.82 -812002.74 1307 161602 156626 161843 6413 162584 6417 47800 269.23355 -815834.04 -825074.24 1310 167634 162484 167855 6662 168568 6663 47900 271.39008 -814829.14 -824149.39 1311 173730 168399 173804 6885 174554 6885 48000 264.69364 -807702.27 -816934.77 1316 179826 174308 179732 7137 180443 7132 48100 263.56454 -811217.72 -820441.21 1307 185807 180112 185681 7381 186580 7385 48200 263.71764 -804107.87 -813376.78 1314 191827 185942 191674 7634 192649 7631 48300 259.66784 -817385.43 -826662.4 1323 197751 191671 197746 7902 198648 7890 48400 268.04288 -805003.4 -814304.94 1320 203812 197539 203880 8172 204472 8163 48500 261.89667 -811602.13 -820888.4 1316 209817 203340 209816 8408 210407 8403 48600 268.43474 -813319.34 -822541.83 1310 215776 209095 215700 8631 216388 8632 48700 268.92566 -808491.06 -817779.34 1304 221838 214972 221692 8846 222281 8853 48800 273.83907 -825762.78 -835072.6 1307 227955 220901 227775 9071 228165 9075 48900 272.58153 -800283.08 -809653.33 1318 233925 226685 233758 9310 234250 9303 49000 273.35965 -813672.96 -823033.35 1313 239813 232349 239812 9557 240300 9555 49100 277.52774 -811591.44 -820925.31 1313 245769 238094 245854 9799 246277 9797 49200 269.33911 -806412.34 -815731.73 1302 251805 243947 251853 10013 252323 10022 49300 271.39973 -814258.93 -823503.38 1309 257768 249713 257830 10221 258310 10223 49400 271.31995 -818750.76 -828007.31 1312 263855 255629 263822 10453 264304 10452 49500 269.76669 -806595.75 -815940.14 1321 269883 261468 269934 10718 270219 10708 49600 269.96784 -803061.21 -812397.72 1312 275841 267233 275929 10942 276250 10941 49700 275.1815 -815705.48 -825007.29 1330 281819 273022 281913 11190 282184 11171 49800 270.69677 -816068.08 -825381.42 1304 287831 278835 287920 11430 288115 11437 49900 269.35344 -811960.25 -821251.15 1322 293741 284563 293976 11697 294188 11686 50000 275.80492 -809147.68 -818560.22 1311 299719 290337 300001 11934 300191 11934 50100 271.77509 -809659.43 -818891.32 1307 305592 296024 306022 12179 306210 12183 50200 266.80856 -819391.79 -828752.41 1314 311518 301776 312199 12430 312105 12427 50300 272.65407 -804417.95 -813712.63 1295 317567 307642 318262 12672 318029 12688 50400 269.96787 -806688.83 -815968.56 1312 323614 313503 324311 12932 323970 12931 50500 270.15303 -813445.55 -822798.12 1310 329705 319412 330273 13167 329975 13168 50600 273.30705 -823797.54 -833162.76 1310 335615 325140 336222 13409 336086 13410 50700 265.9539 -814385.48 -823707.67 1304 341638 330993 342265 13632 342000 13639 50800 268.17112 -805571.08 -814890.81 1317 347618 336780 348385 13897 347855 13891 50900 271.07509 -819256.79 -828785.59 1306 353537 342508 354381 14144 353916 14149 51000 272.67287 -792100.07 -801555.2 1302 359487 348309 360434 14403 359916 14412 51100 271.34469 -821386.8 -830777.86 1302 365449 354098 366466 14629 365968 14638 51200 271.63497 -801892.94 -811354.37 1312 371455 359932 372455 14880 371948 14879 51300 273.35784 -820496.17 -829939.13 1313 377385 365694 378488 15102 377917 15100 51400 266.89188 -804961.07 -814242.11 1308 383346 371456 384528 15347 383939 15350 51500 269.72895 -789613.22 -798959.37 1321 389386 377295 390481 15572 389903 15562 51600 275.54215 -821962.97 -831287.12 1312 395437 383171 396531 15789 395708 15788 51700 270.46129 -808318.65 -817594.48 1302 401445 388983 402516 16020 401746 16029 51800 278.07215 -809429.57 -818768.24 1296 407503 394834 408477 16249 407793 16264 51900 274.24248 -817539.8 -826931.7 1301 413397 400553 414436 16484 413845 16494 52000 268.99951 -812174.61 -821460.79 1315 419232 406194 420413 16745 419933 16741 52100 276.19897 -812162.05 -821549.89 1309 425187 411973 426311 16995 426030 16997 52200 273.66433 -823954.51 -833391.41 1319 431225 417827 432196 17246 432064 17238 52300 273.63724 -807063.56 -816496.67 1315 437159 423595 438215 17480 438101 17476 52400 277.43376 -811108.1 -820483.83 1318 443151 429403 444294 17698 444047 17691 52500 270.46987 -801763.69 -811148.69 1304 449169 435258 450151 17925 450190 17932 52600 271.34578 -815729.07 -825116.66 1312 455148 441058 456157 18142 456213 18141 52700 273.97118 -807056.54 -816366.74 1312 461156 446874 462150 18379 462197 18378 52800 272.26661 -815877.6 -825183.4 1312 467225 452743 468072 18600 468189 18599 52900 273.55057 -813153.13 -822502.97 1310 473294 458649 474141 18839 474133 18840 53000 270.15232 -797824.04 -807134.73 1315 479218 464387 480210 19073 480003 19069 53100 274.4874 -817603.08 -826865.74 1308 485128 470120 486195 19281 486010 19284 53200 276.84583 -816919.88 -826304.77 1308 491088 475910 492276 19504 492011 19507 53300 276.92974 -827139.15 -836572.94 1314 497181 481802 498308 19720 497971 19717 53400 280.93822 -796796.38 -806355.92 1307 503138 487579 504381 19976 503826 19980 53500 275.49891 -804759.26 -814162.7 1324 509049 493309 510469 20197 509869 20184 53600 277.41302 -826292.22 -835810.22 1320 515049 499101 516423 20447 515945 20438 53700 278.2117 -815657.87 -825105.79 1328 520969 504826 522418 20703 521887 20686 53800 273.04774 -807837.31 -817210.62 1305 526948 510592 528379 20931 527902 20937 53900 272.73383 -801452.72 -810908.53 1325 532943 516387 534446 21185 533872 21171 54000 277.82185 -814809.87 -824365.55 1319 538995 522247 540386 21434 539859 21426 54100 276.24477 -807816.54 -817314.86 1310 544938 527965 546472 21668 545758 21669 54200 278.50233 -814456.13 -823978.06 1306 550829 533675 552505 21890 551804 21895 54300 274.51432 -817158.85 -826543.94 1317 556769 539423 558476 22137 557884 22131 54400 277.77515 -815578.95 -825015.75 1303 562631 545127 564410 22370 564008 22378 54500 278.94888 -814920.16 -824317.18 1310 568694 550987 570414 22596 569983 22597 54600 279.61097 -806423.25 -815977.5 1312 574775 556869 576367 22800 575950 22799 54700 279.34855 -810359.34 -819731.25 1313 580676 562576 582407 23028 582046 23026 54800 280.38877 -805692.54 -815035.21 1307 586646 568379 588429 23275 588133 23279 54900 277.93412 -814685.56 -824072 1322 592748 574295 594301 23507 594064 23496 55000 274.172 -790462.45 -799836.96 1311 598686 580069 600330 23750 600193 23750 Loop time of 973.323 on 4 procs for 10000 steps with 7881 atoms Pair time (%) = 256.45 (26.3479) Bond time (%) = 0.420883 (0.0432419) Neigh time (%) = 40.6165 (4.17297) Comm time (%) = 73.5455 (7.55613) Outpt time (%) = 0.0100507 (0.00103261) Other time (%) = 602.279 (61.8787) Nlocal: 1970.25 ave 2008 max 1915 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 5076.25 ave 5111 max 5058 min Histogram: 1 1 1 0 0 0 0 0 0 1 Neighs: 1.82043e+06 ave 2.39667e+06 max 1.19919e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7281729 Ave neighs/atom = 923.96 Ave special neighs/atom = 1.07499 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1312 = # of frozen angles Setting up run ... Memory usage per processor = 28.6716 Mbytes Step C_1 TotEng E_pair 55000 411.3103 -792473.24 -799836.96 55100 307.22935 -807650.12 -814191.67 55200 309.05615 -819465.59 -826066.52 55300 300.18392 -816052.11 -822565.89 55400 287.98452 -820102.27 -826461.82 55500 292.32348 -816953.19 -823378.38 55600 290.60753 -820292.02 -826664.76 55700 296.42576 -807001.07 -813398.03 55800 289.39561 -807341.21 -813731.58 55900 294.17352 -817242.66 -823552.41 56000 300.10538 -808895.36 -815266.91 Loop time of 33.248 on 4 procs for 1000 steps with 7881 atoms Pair time (%) = 25.5605 (76.8784) Bond time (%) = 0.00824887 (0.0248101) Neigh time (%) = 0.120668 (0.362933) Comm time (%) = 7.22539 (21.7318) Outpt time (%) = 0.000311553 (0.000937059) Other time (%) = 0.332846 (1.0011) Nlocal: 1970.25 ave 2015 max 1929 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 5063.25 ave 5072 max 5058 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 1.81757e+06 ave 2.40814e+06 max 1.20036e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7270286 Ave neighs/atom = 922.508 Ave special neighs/atom = 1.07499 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 28.0241 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 56000 200.04481 -808895.36 -815266.91 1311 0 0 0 0 0 0 56100 230.90687 -817998.13 -825508.51 1312 6117 5933 5923 260 6024 259 56200 243.14704 -819431.5 -827233.26 1321 12227 11851 11929 486 11936 476 56300 251.82549 -804670.99 -812355.95 1302 18312 17748 17867 716 17981 725 56400 256.24559 -803042.56 -811629.09 1298 24251 23508 23889 956 23966 969 56500 254.32652 -813956.32 -822870.98 1311 30096 29163 30002 1195 29911 1195 56600 252.73366 -826114.25 -834986.09 1307 36116 34983 35962 1437 35834 1441 56700 241.41203 -799145.03 -808340.7 1303 42037 40709 41969 1681 41911 1689 56800 247.83555 -811266.06 -820465.03 1304 48098 46601 47892 1888 47959 1895 56900 252.4548 -808446.09 -817508.75 1319 54190 52500 53923 2136 53880 2128 57000 256.58729 -806254.27 -815432.38 1301 60157 58260 59939 2393 59932 2403 57100 261.18789 -812756.03 -821722.41 1307 66023 63950 65970 2625 65916 2629 57200 254.59041 -809763.72 -818660.19 1311 72016 69760 72018 2874 71935 2874 57300 253.30157 -802058.34 -810823.53 1308 77898 75459 77995 3089 78065 3092 57400 260.53736 -811663.88 -820465.31 1316 83840 81216 84033 3326 84017 3321 57500 260.74638 -805326.92 -814244.7 1318 89804 86972 90037 3564 90109 3557 57600 259.91777 -812058.08 -820982.25 1299 95779 92748 95940 3798 96165 3810 57700 266.43833 -822455.07 -831465.55 1308 101747 98527 101897 4054 102244 4057 57800 265.39193 -796184.4 -805384.36 1307 107763 104353 107923 4301 108258 4305 57900 266.77767 -818698.56 -828030.68 1304 113844 110251 113911 4552 114263 4559 58000 266.66192 -812703.53 -822054.11 1311 119894 116086 119857 4779 120192 4779 58100 264.89171 -810992.92 -820323.54 1302 125810 121822 125841 4993 126203 5002 58200 257.64781 -809366.74 -818575.72 1302 131802 127636 131903 5226 132275 5235 58300 267.00073 -805456.77 -814706.89 1301 137840 133488 137867 5459 138255 5469 58400 266.51632 -818559.5 -827789.24 1305 143688 139144 143905 5728 144378 5734 58500 264.83809 -811736.32 -820947.57 1307 149629 144901 149866 5980 150474 5984 58600 268.18443 -809702.04 -818817.63 1293 155615 150708 155883 6197 156461 6215 58700 259.97888 -816456.46 -825474.49 1302 161602 156524 161843 6411 162584 6420 58800 265.11222 -815567.22 -824632.33 1305 167634 162377 167855 6661 168568 6667 58900 260.86843 -801588.39 -810706.23 1304 173730 168276 173804 6885 174554 6892 59000 262.32838 -810780.51 -819871.81 1306 179826 174196 179732 7136 180443 7141 59100 261.38948 -812731.36 -821973.69 1302 185807 179964 185681 7381 186580 7390 59200 264.65726 -813745.31 -822981.52 1305 191827 185784 191674 7636 192649 7642 59300 263.16012 -798749.29 -808174.93 1313 197751 191531 197746 7908 198648 7906 59400 266.29692 -809028.36 -818358.7 1310 203812 197400 203880 8177 204472 8178 59500 268.07178 -817377.84 -826657.3 1306 209817 203228 209816 8415 210407 8420 59600 265.31644 -804303.27 -813625.21 1303 215776 209003 215700 8638 216388 8646 59700 262.21685 -815640.36 -824849.69 1302 221838 214869 221692 8854 222281 8863 59800 264.44739 -813288.44 -822503.42 1292 227955 220796 227775 9084 228165 9103 59900 263.8571 -816286.88 -825528.82 1313 233925 226592 233758 9324 234250 9322 60000 266.8626 -801528.51 -810713.99 1299 239813 232279 239812 9571 240300 9583 60100 266.83643 -814937.41 -824245.75 1308 245769 238040 245854 9813 246277 9816 60200 269.70347 -809937.02 -819174.69 1307 251805 243890 251853 10030 252323 10034 60300 273.83681 -798591.33 -807870.68 1298 257768 249668 257830 10243 258310 10256 60400 268.15042 -829220.11 -838511 1300 263855 255552 263822 10478 264304 10489 60500 269.85643 -797907.04 -807210.05 1310 269883 261399 269934 10742 270219 10743 60600 270.06479 -806325.61 -815603.44 1290 275841 267152 275929 10969 276250 10990 60700 271.80443 -820698.94 -829963.08 1311 281819 272934 281913 11218 282184 11218 60800 274.53782 -811587.54 -820798.52 1290 287831 278749 287920 11461 288115 11482 60900 272.9361 -801293.35 -810637.61 1311 293741 284456 293976 11727 294188 11727 61000 271.39719 -806167.84 -815619.19 1305 299719 290238 300001 11965 300191 11971 61100 269.34582 -816121.66 -825447.77 1302 305592 295937 306022 12212 306210 12221 61200 275.44855 -816183.75 -825636.98 1308 311518 301678 312199 12466 312105 12469 61300 269.75939 -812569.8 -821935.6 1297 317567 307554 318262 12712 318029 12726 61400 267.44517 -823585.94 -832891.89 1311 323614 313422 324311 12972 323970 12972 61500 269.40706 -795908.83 -805353.62 1313 329705 319323 330273 13207 329975 13205 61600 265.61923 -813909.56 -823184.91 1308 335615 325047 336222 13447 336086 13450 61700 271.61864 -813798.13 -823092.02 1306 341638 330910 342265 13675 342000 13680 61800 269.5438 -810238.45 -819491.36 1310 347618 336686 348385 13939 347855 13940 61900 267.89451 -803996.78 -813380.27 1299 353537 342418 354381 14189 353916 14201 62000 272.8822 -819225.35 -828463.43 1309 359487 348197 360434 14449 359916 14451 62100 272.37363 -826011.64 -835490.1 1300 365449 354010 366466 14677 365968 14688 62200 273.25354 -801476.31 -810862.65 1301 371455 359820 372455 14927 371948 14937 62300 271.68731 -802319.5 -811737.62 1297 377385 365564 378488 15148 377917 15162 62400 270.70322 -817305.43 -826698.79 1304 383346 371318 384528 15396 383939 15403 62500 274.42879 -801587.91 -810999.81 1306 389386 377150 390481 15623 389903 15628 62600 275.56486 -809587.95 -818933.05 1299 395437 383008 396531 15842 395708 15854 62700 269.08411 -802351.79 -811727.02 1293 401445 388826 402516 16074 401746 16092 62800 268.60184 -803371.38 -812767.2 1305 407503 394683 408477 16304 407793 16310 62900 275.91226 -820041.76 -829525.49 1292 413397 400406 414436 16540 413845 16559 63000 272.70827 -805335.88 -814772.02 1315 419232 406045 420413 16803 419933 16799 63100 271.78958 -811585.54 -820967.52 1301 425187 411817 426311 17052 426030 17062 63200 271.87508 -800606.93 -809990 1310 431225 417638 432196 17303 432064 17304 63300 269.04504 -808132.26 -817433.79 1302 437159 423380 438215 17538 438101 17547 63400 277.1727 -815408.33 -824853.81 1311 443151 429179 444294 17760 444047 17760 63500 274.10289 -807402.22 -816744.38 1294 449169 435017 450151 17989 450190 18006 63600 275.08602 -809530.39 -818912.4 1305 455148 440834 456157 18205 456213 18211 63700 276.42417 -812623.34 -822060.07 1301 461156 446669 462150 18442 462197 18452 63800 274.08369 -807758.99 -817093.18 1290 467225 452550 468072 18662 468189 18683 63900 274.06426 -813929.08 -823261.95 1299 473294 458469 474141 18906 474133 18918 64000 279.52248 -809704.7 -819134.31 1302 479218 464181 480210 19140 480003 19149 64100 274.68802 -811887.29 -821284.3 1296 485128 469922 486195 19351 486010 19366 64200 270.98232 -827263.75 -836613.24 1300 491088 475725 492276 19575 492011 19586 64300 274.51033 -806908.25 -816336.06 1300 497181 481612 498308 19793 497971 19804 64400 278.7579 -808233.79 -817683.44 1311 503138 487408 504381 20052 503826 20052 64500 282.48674 -830217.32 -839814.47 1306 509049 493122 510469 20278 509869 20283 64600 277.30951 -804030.31 -813399.78 1311 515049 498932 516423 20527 515945 20527 64700 273.67333 -815021.56 -824391.03 1313 520969 504691 522418 20787 521887 20785 64800 271.84855 -813781.29 -823152.75 1300 526948 510496 528379 21016 527902 21027 64900 281.27733 -817910.47 -827333.89 1318 532943 516285 534446 21271 533872 21264 65000 274.59329 -804501.73 -813986.06 1313 538995 522135 540386 21521 539859 21519 65100 273.98876 -802655.79 -812076 1306 544938 527918 546472 21756 545758 21761 65200 278.59671 -824163.57 -833685.83 1309 550829 533645 552505 21982 551804 21984 65300 278.49079 -802256.78 -811708.46 1305 556769 539407 558476 22232 557884 22238 65400 271.29302 -808181.52 -817558.56 1298 562631 545115 564410 22468 564008 22481 65500 276.9664 -802675.48 -812094.73 1301 568694 550981 570414 22695 569983 22705 65600 279.95281 -822592.02 -832051.54 1292 574775 556857 576367 22900 575950 22919 65700 275.63599 -816075.28 -825474.33 1301 580676 562597 582407 23128 582046 23138 65800 281.07957 -797807.75 -807250.51 1311 586646 568389 588429 23376 588133 23376 65900 279.38313 -804968.91 -814517.08 1315 592748 574283 594301 23609 594064 23605 66000 273.9525 -814742.68 -824110.64 1309 598686 580031 600330 23857 600193 23859 Loop time of 974.688 on 4 procs for 10000 steps with 7875 atoms Pair time (%) = 255.628 (26.2267) Bond time (%) = 0.421723 (0.0432674) Neigh time (%) = 40.1896 (4.12333) Comm time (%) = 70.7282 (7.25649) Outpt time (%) = 0.00977641 (0.00100303) Other time (%) = 607.711 (62.3493) Nlocal: 1968.75 ave 2023 max 1876 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 5064.25 ave 5150 max 5028 min Histogram: 2 1 0 0 0 0 0 0 0 1 Neighs: 1.82041e+06 ave 2.36979e+06 max 1.20802e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7281634 Ave neighs/atom = 924.652 Ave special neighs/atom = 1.07429 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1310 = # of frozen angles Setting up run ... Memory usage per processor = 28.5573 Mbytes Step C_1 TotEng E_pair 66000 411.60918 -816712.4 -824110.64 66100 308.29552 -804442.28 -811034.15 66200 295.98745 -814059.72 -820417.24 66300 291.06302 -800272.79 -806661.75 66400 294.64074 -825944.19 -832281.27 66500 302.18464 -818540.97 -824931.33 66600 300.89542 -810727.94 -817056.57 66700 297.75697 -806316.1 -812690.04 66800 294.6262 -808071.9 -814403.9 66900 296.21244 -808732.93 -815069.63 67000 297.13373 -816632.86 -822906.64 Loop time of 32.6135 on 4 procs for 1000 steps with 7875 atoms Pair time (%) = 25.453 (78.0444) Bond time (%) = 0.00827181 (0.0253631) Neigh time (%) = 0.0788995 (0.241923) Comm time (%) = 6.74008 (20.6665) Outpt time (%) = 0.000299573 (0.000918554) Other time (%) = 0.332957 (1.02092) Nlocal: 1968.75 ave 2023 max 1883 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 5058.5 ave 5131 max 5027 min Histogram: 2 1 0 0 0 0 0 0 0 1 Neighs: 1.81346e+06 ave 2.3642e+06 max 1.20046e+06 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 7253857 Ave neighs/atom = 921.125 Ave special neighs/atom = 1.07429 Neighbor list builds = 2 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 27.9098 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 67000 198.06393 -816632.86 -822906.64 1309 0 0 0 0 0 0 67100 229.24573 -816655.71 -824145.83 1315 6117 5953 5923 260 6024 254 67200 240.62534 -802891.61 -810772.53 1312 12227 11891 11929 485 11936 482 67300 252.34303 -813217.12 -820989.07 1306 18312 17795 17867 715 17981 718 67400 251.55088 -805958.3 -814551.28 1297 24251 23566 23889 954 23966 966 67500 250.99509 -823881.6 -832785.29 1301 30096 29254 30002 1195 29911 1203 67600 243.56983 -807951.81 -816995.64 1302 36116 35082 35962 1440 35834 1447 67700 244.7771 -797002.93 -806232.5 1301 42037 40808 41969 1682 41911 1690 67800 247.47425 -837057.32 -846201.9 1299 48098 46697 47892 1893 47959 1903 67900 253.36985 -800572.24 -809605.15 1307 54190 52590 53923 2145 53880 2147 68000 256.32495 -807235.11 -816332.67 1299 60157 58357 59939 2402 59932 2412 68100 254.67359 -823185.69 -831999.79 1310 66023 64036 65970 2635 65916 2634 68200 255.4522 -793860.13 -802585.23 1302 72016 69854 72018 2885 71935 2892 68300 251.60539 -825346.06 -834066.24 1299 77898 75554 77995 3101 78065 3111 68400 254.26659 -805579.39 -814318.14 1314 83840 81333 84033 3338 84017 3333 68500 260.72112 -814020.83 -823009.36 1306 89804 87106 90037 3581 90109 3584 68600 251.85437 -812925.87 -821703.18 1290 95779 92872 95940 3816 96165 3835 68700 262.85801 -792366.85 -801325.72 1310 101747 98659 101897 4073 102244 4072 68800 262.76356 -830135.6 -839367.46 1295 107763 104503 107923 4321 108258 4335 68900 263.85817 -807583.19 -816848.56 1300 113844 110409 113911 4573 114263 4582 69000 262.44905 -812706.57 -821930 1301 119894 116270 119857 4797 120192 4805 69100 258.11102 -804427.18 -813752.51 1308 125810 122027 125841 5015 126203 5016 69200 257.63912 -822295.09 -831560.55 1299 131802 127836 131903 5247 132275 5257 69300 263.04245 -809269.93 -818569.07 1304 137840 133689 137867 5478 138255 5483 69400 265.31915 -799396.74 -808659.74 1311 143688 139378 143905 5746 144378 5744 69500 265.5435 -824183.79 -833372.47 1311 149629 145143 149866 6001 150474 5999 69600 264.97278 -809253.98 -818418.95 1295 155615 150942 155883 6214 156461 6228 69700 260.67389 -812414.29 -821457.99 1297 161602 156741 161843 6430 162584 6442 69800 264.96984 -810807.49 -819975.98 1302 167634 162584 167855 6680 168568 6687 69900 265.15621 -805084.19 -814179.67 1314 173730 168487 173804 6901 174554 6896 70000 264.47966 -817987.05 -827092.98 1320 179826 174397 179732 7151 180443 7140 70100 265.35595 -814214.05 -823469.12 1298 185807 180201 185681 7398 186580 7409 70200 269.75768 -802058.3 -811374.75 1320 191827 186038 191674 7653 192649 7642 70300 268.84187 -808463.27 -817856.91 1317 197751 191785 197746 7921 198648 7913 70400 266.96976 -808254.16 -817494.29 1312 203812 197639 203880 8189 204472 8186 70500 267.19307 -814542.92 -823844.2 1309 209817 203464 209816 8430 210407 8430 70600 260.16739 -813451.33 -822615.17 1303 215776 209243 215700 8653 216388 8659 70700 270.75465 -807634.1 -816882.9 1295 221838 215127 221692 8872 222281 8886 70800 275.08929 -802466.83 -811818.66 1296 227955 221066 227775 9102 228165 9115 70900 274.61157 -816163.58 -825452.57 1309 233925 226872 233758 9343 234250 9343 71000 270.21827 -806053.93 -815301.59 1302 239813 232544 239812 9593 240300 9600 71100 278.20344 -816586.78 -825895.65 1318 245769 238305 245854 9837 246277 9828 71200 273.39975 -811755.11 -821009.86 1297 251805 244142 251853 10053 252323 10065 71300 269.05177 -813938.73 -823196.02 1290 257768 249916 257830 10264 258310 10283 71400 271.15085 -807018.19 -816329.77 1300 263855 255795 263822 10502 264304 10511 71500 278.19314 -812471.51 -821834.45 1304 269883 261626 269934 10767 270219 10772 71600 274.63305 -808285.52 -817703.02 1300 275841 267398 275929 10992 276250 11001 71700 277.31585 -817375.4 -826824.08 1327 281819 273201 281913 11241 282184 11223 71800 270.36379 -806195.16 -815512.64 1297 287831 279018 287920 11483 288115 11495 71900 268.93231 -809511.38 -818702.37 1315 293741 284741 293976 11751 294188 11745 72000 267.54121 -810353.57 -819724.27 1301 299719 290511 300001 11989 300191 11997 72100 266.32956 -818532.84 -827876.41 1305 305592 296195 306022 12235 306210 12239 72200 266.22981 -790798.54 -800053.34 1313 311518 301929 312199 12488 312105 12484 72300 269.59608 -813769.69 -823090.83 1291 317567 307772 318262 12731 318029 12749 72400 271.18668 -817787.89 -827198.15 1302 323614 313628 324311 12992 323970 12999 72500 264.3665 -814942.06 -824201.06 1306 329705 319536 330273 13227 329975 13230 72600 265.80151 -798061.39 -807464.38 1291 335615 325265 336222 13469 336086 13487 72700 271.03522 -793363.11 -802683.48 1303 341638 331111 342265 13700 342000 13706 72800 272.13938 -832345.13 -841641.16 1312 347618 336908 348385 13965 347855 13962 72900 271.65905 -798385.06 -807777.38 1303 353537 342645 354381 14215 353916 14221 73000 265.98067 -799433.21 -808707.59 1301 359487 348421 360434 14474 359916 14482 73100 271.03943 -803120.28 -812455.09 1303 365449 354189 366466 14700 365968 14706 73200 272.10696 -814382.38 -823717.29 1303 371455 360014 372455 14949 371948 14955 73300 270.72048 -824586.25 -833927.02 1302 377385 365749 378488 15172 377917 15179 73400 265.92894 -800282.4 -809656.76 1306 383346 371520 384528 15419 383939 15422 73500 274.31003 -807521.74 -816916.96 1314 389386 377365 390481 15644 389903 15639 73600 271.31911 -818549.6 -827965.74 1303 395437 383225 396531 15864 395708 15870 73700 271.69857 -803930.14 -813396.8 1296 401445 389040 402516 16095 401746 16108 73800 274.05037 -792327.32 -801898.71 1297 407503 394898 408477 16326 407793 16338 73900 271.18311 -817331.14 -826718.09 1302 413397 400606 414436 16561 413845 16568 74000 271.46325 -819046.95 -828428.89 1312 419232 406258 420413 16824 419933 16821 74100 268.20277 -794350 -803672.78 1301 425187 412041 426311 17073 426030 17081 74200 272.67952 -810982.53 -820414.9 1314 431225 417868 432196 17324 432064 17319 74300 272.91611 -816798.4 -826186.1 1304 437159 423629 438215 17558 438101 17563 74400 268.77648 -806738.67 -816084.82 1299 443151 429437 444294 17779 444047 17789 74500 270.45856 -802263.82 -811707.08 1294 449169 435285 450151 18010 450190 18025 74600 277.09995 -805667.59 -815131.42 1300 455148 441087 456157 18227 456213 18236 74700 273.51444 -814065.1 -823542.98 1297 461156 446876 462150 18464 462197 18476 74800 270.97247 -812376.66 -821841.52 1304 467225 452727 468072 18686 468189 18691 74900 274.43634 -809034.48 -818421.91 1295 473294 458628 474141 18930 474133 18944 75000 270.80347 -809585.13 -818977.06 1305 479218 464363 480210 19166 480003 19170 75100 275.06987 -808466.62 -817877.84 1291 485128 470107 486195 19378 486010 19396 75200 269.94096 -808842.31 -818210.82 1298 491088 475883 492276 19603 492011 19614 75300 274.15087 -820008.39 -829478.37 1299 497181 481814 498308 19821 497971 19831 75400 271.70838 -818739.98 -828067.49 1309 503138 487590 504381 20080 503826 20080 75500 270.53234 -801966.39 -811290.83 1308 509049 493338 510469 20309 509869 20310 75600 277.32125 -817753.53 -827218.81 1303 515049 499126 516423 20556 515945 20562 75700 270.77384 -812587.26 -821971.2 1316 520969 504852 522418 20817 521887 20810 75800 271.47787 -813081.25 -822453.98 1301 526948 510641 528379 21046 527902 21054 75900 277.4149 -810213.69 -819674 1312 532943 516433 534446 21302 533872 21299 76000 267.68722 -809057.85 -818422.06 1312 538995 522278 540386 21553 539859 21550 76100 270.04439 -802197.85 -811535.21 1299 544938 528018 546472 21790 545758 21800 76200 276.65328 -807287.07 -816705.12 1299 550829 533747 552505 22015 551804 22025 76300 277.06182 -825818.82 -835257.53 1308 556769 539502 558476 22265 557884 22266 76400 273.50546 -795672.84 -805157.57 1293 562631 545200 564410 22500 564008 22516 76500 275.18202 -808729.38 -818140.43 1299 568694 551070 570414 22726 569983 22736 76600 268.81892 -809589.66 -818944.88 1294 574775 556941 576367 22935 575950 22950 76700 274.61795 -826257.41 -835688.43 1298 580676 562641 582407 23164 582046 23175 76800 272.46665 -808915.02 -818380.67 1305 586646 568440 588429 23412 588133 23416 76900 272.03148 -802231.01 -811586.36 1310 592748 574338 594301 23645 594064 23644 77000 269.58786 -810731.75 -820119.15 1302 598686 580090 600330 23895 600193 23902 Loop time of 979.019 on 4 procs for 10000 steps with 7854 atoms Pair time (%) = 255.575 (26.1052) Bond time (%) = 0.419627 (0.042862) Neigh time (%) = 39.9244 (4.078) Comm time (%) = 68.6809 (7.01528) Outpt time (%) = 0.0100353 (0.00102503) Other time (%) = 614.409 (62.7576) Nlocal: 1963.5 ave 2018 max 1889 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 5050.75 ave 5110 max 4998 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 1.81045e+06 ave 2.35958e+06 max 1.20042e+06 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 7241785 Ave neighs/atom = 922.051 Ave special neighs/atom = 1.07181 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1303 = # of frozen angles Setting up run ... Memory usage per processor = 28.825 Mbytes Step C_1 TotEng E_pair 77000 406.6085 -812732.18 -820119.15 77100 307.15215 -804093.22 -810650.79 77200 296.75119 -807524.06 -814063.55 77300 292.09546 -827597.74 -834036.85 77400 297.11376 -807219.07 -813573.89 77500 294.00799 -820717.74 -827050.81 77600 294.15648 -806642.67 -812943.02 77700 299.36713 -802023.29 -808333.33 77800 295.15518 -817961.08 -824259.08 77900 296.86487 -812770.75 -819066.39 78000 300.1502 -816823.38 -823168.76 Loop time of 32.6414 on 4 procs for 1000 steps with 7854 atoms Pair time (%) = 25.4434 (77.9483) Bond time (%) = 0.00829071 (0.0253994) Neigh time (%) = 0.117891 (0.361169) Comm time (%) = 6.74057 (20.6504) Outpt time (%) = 0.000359476 (0.00110129) Other time (%) = 0.330862 (1.01363) Nlocal: 1963.5 ave 2015 max 1878 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 5033.75 ave 5108 max 4977 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 1.80724e+06 ave 2.33589e+06 max 1.19806e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7228948 Ave neighs/atom = 920.416 Ave special neighs/atom = 1.07181 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 27.7961 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 78000 200.07451 -816823.38 -823168.76 1302 0 0 0 0 0 0 78100 224.50555 -803920.07 -811264.95 1299 6117 5922 5923 261 6024 264 78200 241.78827 -811809.38 -819650.19 1305 12227 11845 11929 487 11936 484 78300 257.48946 -812962.21 -820724.78 1295 18312 17741 17867 719 17981 726 78400 255.78516 -798657.13 -807294.87 1297 24251 23494 23889 962 23966 967 78500 249.24541 -819259.22 -828145.51 1300 30096 29133 30002 1204 29911 1206 78600 250.27552 -802538.99 -811517.88 1308 36116 34959 35962 1448 35834 1442 78700 244.58151 -825231.48 -834468.74 1294 42037 40682 41969 1691 41911 1699 78800 249.10494 -807492.09 -816598.81 1298 48098 46547 47892 1902 47959 1906 78900 253.17087 -801248.97 -810179.52 1304 54190 52449 53923 2156 53880 2154 79000 253.84474 -829569.22 -838609.62 1297 60157 58218 59939 2413 59932 2418 79100 258.54174 -789793.49 -798585.14 1309 66023 63917 65970 2647 65916 2640 79200 254.06022 -821835.72 -830665.84 1304 72016 69734 72018 2897 71935 2895 79300 256.07095 -808496.23 -817298.55 1295 77898 75411 77995 3113 78065 3120 79400 252.95404 -808948.6 -817640.89 1310 83840 81185 84033 3350 84017 3342 79500 255.81 -816745.24 -825580.87 1308 89804 86964 90037 3591 90109 3585 79600 258.97451 -818571.11 -827510 1292 95779 92761 95940 3827 96165 3837 79700 266.38748 -808766.94 -817774.45 1313 101747 98543 101897 4084 102244 4073 79800 263.25331 -811257.1 -820447.24 1305 107763 104385 107923 4331 108258 4328 79900 262.89593 -810497.95 -819671.99 1302 113844 110294 113911 4581 114263 4581 80000 265.72085 -804893.24 -814154.58 1298 119894 116143 119857 4808 120192 4812 80100 263.18452 -811629.03 -820918.88 1305 125810 121881 125841 5024 126203 5021 80200 264.62421 -802179.13 -811400.21 1307 131802 127706 131903 5255 132275 5250 80300 263.33399 -828669.26 -837807.27 1306 137840 133555 137867 5486 138255 5482 80400 266.02016 -805565.66 -814740.25 1306 143688 139227 143905 5755 144378 5751 80500 268.03644 -812483.43 -821562.27 1304 149629 144994 149866 6007 150474 6005 80600 261.64063 -805461.33 -814552.32 1296 155615 150803 155883 6223 156461 6229 80700 260.89137 -814592.63 -823615.15 1305 161602 156589 161843 6437 162584 6434 80800 268.10426 -816372.59 -825313.04 1307 167634 162463 167855 6689 168568 6684 80900 261.53299 -798252.14 -807360.59 1309 173730 168387 173804 6913 174554 6906 81000 266.47767 -812345.61 -821504.35 1298 179826 174296 179732 7165 180443 7169 81100 269.84164 -808800.21 -817990.41 1296 185807 180080 185681 7411 186580 7417 81200 266.52029 -802078.46 -811377.57 1311 191827 185927 191674 7668 192649 7659 81300 262.81167 -813698.05 -822922.2 1316 197751 191688 197746 7937 198648 7923 81400 259.58996 -819720.96 -829004.18 1307 203812 197563 203880 8205 204472 8200 81500 265.8959 -801953.1 -811286.3 1306 209817 203389 209816 8443 210407 8439 81600 263.42071 -817469.28 -826760.89 1297 215776 209165 215700 8667 216388 8672 81700 265.75607 -807424.64 -816756.65 1299 221838 215037 221692 8886 222281 8889 81800 264.79128 -803498.72 -812813.15 1294 227955 220998 227775 9115 228165 9123 81900 268.05964 -822951.73 -832260.62 1302 233925 226783 233758 9358 234250 9358 82000 274.03563 -806217.72 -815650.29 1301 239813 232461 239812 9605 240300 9606 82100 270.95218 -808684.19 -817928.22 1317 245769 238228 245854 9848 246277 9833 82200 271.05301 -815137.18 -824457.54 1296 251805 244069 251853 10064 252323 10070 82300 271.03348 -795406.89 -804744.72 1302 257768 249861 257830 10275 258310 10275 82400 273.75361 -818295.81 -827657.27 1307 263855 255752 263822 10508 264304 10503 82500 272.9688 -812959.95 -822379.84 1317 269883 261604 269934 10772 270219 10757 82600 266.8416 -812905.03 -822139.95 1297 275841 267370 275929 10997 276250 11002 82700 265.19539 -804998.8 -814275.4 1313 281819 273165 281913 11247 282184 11236 82800 270.52095 -815045.91 -824331.73 1299 287831 278971 287920 11489 288115 11492 82900 270.34834 -807832.48 -817190.78 1321 293741 284683 293976 11757 294188 11738 83000 268.22328 -817519.92 -826782.84 1305 299719 290468 300001 11995 300191 11992 83100 271.27087 -801808.58 -811154.42 1306 305592 296166 306022 12240 306210 12236 83200 272.20243 -823373.49 -832595.55 1308 311518 301887 312199 12493 312105 12487 83300 274.1203 -811623.11 -820889.94 1297 317567 307764 318262 12740 318029 12745 83400 275.08342 -808250 -817582.12 1316 323614 313632 324311 13000 323970 12986 83500 273.12333 -818531.52 -827761.65 1314 329705 319537 330273 13235 329975 13223 83600 268.13428 -792405.15 -801696.32 1302 335615 325269 336222 13477 336086 13477 83700 271.559 -810632.55 -819933.35 1308 341638 331106 342265 13704 342000 13698 83800 277.04803 -813113.91 -822557.24 1312 347618 336884 348385 13966 347855 13956 83900 273.34813 -798599.34 -807939.33 1301 353537 342625 354381 14215 353916 14216 84000 274.87015 -819155.62 -828533.93 1293 359487 348393 360434 14473 359916 14482 84100 276.83245 -800944.03 -810341.79 1299 365449 354169 366466 14700 365968 14703 84200 275.94555 -827988.06 -837356.22 1304 371455 359997 372455 14949 371948 14947 84300 275.31307 -792683.25 -801960.71 1300 377385 365749 378488 15170 377917 15172 84400 273.96947 -804224.97 -813636.41 1300 383346 371511 384528 15414 383939 15416 84500 271.95576 -814948.12 -824305.49 1305 389386 377365 390481 15639 389903 15636 84600 271.85101 -796733.07 -805962.76 1307 395437 383240 396531 15858 395708 15853 84700 272.70135 -818723.74 -828024.82 1293 401445 389042 402516 16088 401746 16097 84800 273.52007 -817063.67 -826408.9 1300 407503 394899 408477 16317 407793 16319 84900 275.19577 -796061.99 -805403.74 1293 413397 400612 414436 16550 413845 16559 85000 270.78289 -803188.12 -812451.14 1315 419232 406251 420413 16812 419933 16799 85100 271.65575 -818532.57 -827809.15 1302 425187 412014 426311 17064 426030 17064 85200 273.12748 -809390.12 -818718.9 1314 431225 417865 432196 17315 432064 17303 85300 275.04188 -789914.49 -799236.61 1307 437159 423629 438215 17548 438101 17543 85400 272.75505 -821006.24 -830445.02 1313 443151 429443 444294 17770 444047 17759 85500 274.13273 -807795.61 -817232.9 1299 449169 435273 450151 18000 450190 18003 85600 275.12914 -805607.89 -814988.17 1306 455148 441081 456157 18216 456213 18212 85700 276.514 -808971.38 -818340.75 1301 461156 446926 462150 18453 462197 18454 85800 273.43441 -815476.58 -824864.68 1300 467225 452803 468072 18676 468189 18678 85900 276.3672 -803987.24 -813370.34 1311 473294 458679 474141 18915 474133 18906 86000 276.61845 -816627.78 -826030.89 1309 479218 464419 480210 19148 480003 19141 86100 271.60332 -811205.36 -820509.5 1289 485128 470122 486195 19360 486010 19373 86200 276.77257 -812353.19 -821747.3 1310 491088 475917 492276 19584 492011 19576 86300 272.53384 -800365.71 -809625.96 1297 497181 481801 498308 19802 497971 19807 86400 275.39776 -811059.46 -820349.41 1306 503138 487576 504381 20060 503826 20056 86500 275.33648 -812060.07 -821451.55 1301 509049 493304 510469 20288 509869 20289 86600 272.59576 -797248.19 -806591.07 1317 515049 499106 516423 20537 515945 20522 86700 273.09135 -817266.39 -826663.98 1319 520969 504836 522418 20793 521887 20776 86800 274.99601 -814244.18 -823650.77 1300 526948 510621 528379 21021 527902 21023 86900 273.38984 -814130.77 -823502.74 1319 532943 516422 534446 21277 533872 21260 87000 279.57846 -812727.55 -822207.22 1310 538995 522273 540386 21527 539859 21519 87100 276.63706 -807146.6 -816567.65 1304 544938 528037 546472 21763 545758 21761 87200 272.14037 -806413.28 -815741.25 1302 550829 533754 552505 21987 551804 21987 87300 277.90915 -822534.81 -831998.89 1310 556769 539511 558476 22236 557884 22228 87400 273.1322 -814031.51 -823454.53 1290 562631 545224 564410 22469 564008 22481 87500 280.08019 -816314.79 -825769.2 1300 568694 551085 570414 22695 569983 22697 87600 278.21012 -805772.26 -815089.44 1295 574775 556971 576367 22899 575950 22906 87700 274.03013 -822332.32 -831635.64 1294 580676 562699 582407 23128 582046 23136 87800 275.32463 -787861.02 -797211.24 1309 586646 568489 588429 23378 588133 23371 87900 272.22682 -809007.75 -818368.61 1314 592748 574407 594301 23612 594064 23600 88000 273.50788 -817597.14 -826930.39 1307 598686 580172 600330 23859 600193 23854 Loop time of 983.697 on 4 procs for 10000 steps with 7869 atoms Pair time (%) = 255.444 (25.9677) Bond time (%) = 0.420085 (0.0427048) Neigh time (%) = 39.8611 (4.05218) Comm time (%) = 68.3532 (6.9486) Outpt time (%) = 0.00978565 (0.000994784) Other time (%) = 619.609 (62.9878) Nlocal: 1967.25 ave 2008 max 1880 min Histogram: 1 0 0 0 0 0 0 1 0 2 Nghost: 5032.5 ave 5102 max 4973 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 1.8137e+06 ave 2.35261e+06 max 1.18832e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7254819 Ave neighs/atom = 921.949 Ave special neighs/atom = 1.07358 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1308 = # of frozen angles Setting up run ... Memory usage per processor = 28.7114 Mbytes Step C_1 TotEng E_pair 88000 408.74408 -819522.05 -826930.39 88100 304.98293 -799226.16 -805832.56 88200 291.05008 -817938.49 -824378.9 88300 292.68515 -819541.47 -825930.67 88400 294.50113 -813240.98 -819607.84 88500 298.40241 -814468.58 -820849.74 88600 295.54025 -811226.63 -817592.72 88700 293.89574 -810513.19 -816852.01 88800 294.62931 -804102.21 -810485.44 88900 291.36662 -813449.75 -819718.62 89000 294.84855 -823931.96 -830274.6 Loop time of 32.7117 on 4 procs for 1000 steps with 7869 atoms Pair time (%) = 25.4834 (77.9028) Bond time (%) = 0.00814188 (0.0248898) Neigh time (%) = 0.118423 (0.362019) Comm time (%) = 6.7724 (20.7033) Outpt time (%) = 0.000305951 (0.000935293) Other time (%) = 0.329108 (1.00609) Nlocal: 1967.25 ave 2009 max 1881 min Histogram: 1 0 0 0 0 0 0 1 0 2 Nghost: 5028.75 ave 5089 max 4973 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.81277e+06 ave 2.34974e+06 max 1.18724e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7251097 Ave neighs/atom = 921.476 Ave special neighs/atom = 1.07358 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ... 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 28.064 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 89000 196.54063 -823931.96 -830274.6 1307 0 0 0 0 0 0 89100 228.64925 -798529.11 -806085.3 1305 6117 5960 5923 260 6024 262 89200 238.65803 -814231.69 -822053.92 1312 12227 11870 11929 487 11936 482 89300 250.91239 -813516.54 -821173.64 1304 18312 17771 17867 719 17981 722 89400 257.47012 -816557.73 -825076.51 1292 24251 23545 23889 964 23966 979 89500 252.71537 -810217.28 -819056.19 1296 30096 29208 30002 1206 29911 1217 89600 254.28536 -806453.1 -815367.5 1302 36116 35050 35962 1449 35834 1454 89700 243.90206 -821693.57 -830924.91 1298 42037 40782 41969 1691 41911 1700 89800 249.89291 -801030.32 -810200.68 1297 48098 46662 47892 1899 47959 1909 89900 254.51494 -818142.73 -827243 1316 54190 52563 53923 2151 53880 2142 90000 258.83944 -813077.17 -822241.49 1296 60157 58324 59939 2408 59932 2419 90100 259.49484 -822169.23 -831094.69 1313 66023 64031 65970 2641 65916 2635 90200 263.77917 -807041.4 -815833.88 1304 72016 69852 72018 2890 71935 2893 90300 254.45639 -813810.56 -822529.44 1306 77898 75532 77995 3108 78065 3109 90400 262.03535 -820074.11 -828823.69 1301 83840 81276 84033 3346 84017 3352 90500 261.09147 -804758.58 -813636.02 1303 89804 87050 90037 3589 90109 3593 90600 267.64947 -813307.7 -822293.81 1291 95779 92837 95940 3825 96165 3841 90700 261.49103 -811808.53 -820719.68 1315 101747 98623 101897 4082 102244 4074 90800 261.50578 -815441.92 -824660.11 1300 107763 104463 107923 4328 108258 4335 90900 255.94124 -809581.12 -818757.83 1298 113844 110375 113911 4578 114263 4587 91000 256.43164 -809000.86 -818193.69 1304 119894 116220 119857 4804 120192 4807 91100 259.70943 -812596.72 -821966.48 1303 125810 121962 125841 5020 126203 5024 91200 258.73348 -816184.82 -825421.38 1302 131802 127770 131903 5254 132275 5259 91300 267.33509 -811032.43 -820289.39 1304 137840 133634 137867 5487 138255 5490 91400 266.80412 -819303.21 -828555.2 1309 143688 139284 143905 5754 144378 5752 91500 264.04851 -800515.63 -809597.56 1306 149629 145037 149866 6006 150474 6007 91600 261.70782 -801986.63 -811089.67 1300 155615 150858 155883 6220 156461 6227 91700 263.32987 -805147.52 -814217.03 1295 161602 156664 161843 6435 162584 6447 91800 257.91954 -816591.71 -825663.05 1307 167634 162514 167855 6687 168568 6687 91900 261.0888 -804154.3 -813244.47 1304 173730 168424 173804 6911 174554 6914 92000 261.65635 -812486.82 -821571.91 1310 179826 174350 179732 7162 180443 7159 92100 263.82174 -801623.11 -810780.16 1305 185807 180132 185681 7407 186580 7409 92200 265.03198 -813051.51 -822312.75 1318 191827 185961 191674 7663 192649 7652 92300 263.87335 -812967.8 -822254.79 1309 197751 191710 197746 7932 198648 7930 92400 264.09738 -803718.4 -813013.86 1316 203812 197579 203880 8199 204472 8190 92500 269.5728 -820809.26 -830262.52 1315 209817 203405 209816 8435 210407 8427 92600 271.23462 -808486.07 -817774.6 1309 215776 209161 215700 8658 216388 8656 92700 273.10425 -818428.49 -827742.8 1300 221838 215042 221692 8877 222281 8884 92800 266.72033 -809154.39 -818450.84 1299 227955 220979 227775 9107 228165 9115 92900 269.81258 -814540.31 -823775.68 1307 233925 226768 233758 9348 234250 9348 93000 265.85793 -812567.61 -821844.5 1290 239813 232465 239812 9596 240300 9613 93100 269.14013 -820794.18 -830145.25 1312 245769 238221 245854 9839 246277 9834 93200 268.57128 -811291.41 -820525.88 1304 251805 244067 251853 10056 252323 10059 93300 263.66489 -812241.59 -821460.98 1289 257768 249836 257830 10267 258310 10285 93400 265.72366 -796208.48 -805445.14 1306 263855 255745 263822 10501 264304 10502 93500 268.93799 -817721.43 -827086.14 1325 269883 261571 269934 10762 270219 10744 93600 264.12062 -821513.08 -830712.7 1285 275841 267341 275929 10988 276250 11010 93700 268.06647 -792957.37 -802287.51 1319 281819 273141 281913 11238 282184 11226 93800 263.42136 -814988.86 -824178.15 1297 287831 278939 287920 11480 288115 11490 93900 272.91213 -821763.3 -831114.16 1316 293741 284650 293976 11748 294188 11739 94000 263.81183 -805507.01 -814735 1291 299719 290433 300001 11986 300191 12002 94100 272.01007 -809339.2 -818625.05 1300 305592 296102 306022 12233 306210 12240 94200 268.81742 -799867.04 -809117.53 1304 311518 301834 312199 12486 312105 12489 94300 265.81409 -825786.58 -834977.11 1303 317567 307714 318262 12733 318029 12737 94400 273.58297 -816025.6 -825369.65 1311 323614 313586 324311 12993 323970 12989 94500 265.83393 -809646.62 -818904 1313 329705 319480 330273 13229 329975 13223 94600 269.52569 -804583.37 -813853.52 1308 335615 325207 336222 13470 336086 13469 94700 268.39753 -813331.69 -822595.58 1302 341638 331039 342265 13698 342000 13703 94800 276.30455 -809024.15 -818392.84 1310 347618 336840 348385 13961 347855 13958 94900 271.04021 -818979.9 -828286.05 1291 353537 342557 354381 14212 353916 14228 95000 266.6885 -804900.26 -814124.1 1303 359487 348340 360434 14472 359916 14476 95100 271.7947 -823682.46 -833017.5 1303 365449 354152 366466 14699 365968 14703 95200 276.80544 -802326.19 -811764.84 1302 371455 359975 372455 14952 371948 14957 95300 272.87676 -809204.03 -818633.39 1293 377385 365743 378488 15174 377917 15188 95400 271.77954 -806150.2 -815602.24 1305 383346 371524 384528 15420 383939 15422 95500 271.36213 -808394.87 -817721.47 1298 389386 377359 390481 15648 389903 15657 95600 273.47089 -817119.66 -826506.96 1297 395437 383231 396531 15868 395708 15878 95700 266.94886 -808919.04 -818245.11 1289 401445 389045 402516 16098 401746 16116 95800 277.27055 -808643.98 -818020.55 1289 407503 394896 408477 16326 407793 16344 95900 269.6849 -816961.03 -826237.29 1294 413397 400595 414436 16562 413845 16575 96000 267.72016 -806921.99 -816071.46 1313 419232 406245 420413 16827 419933 16821 96100 272.62703 -819457.58 -828726.75 1296 425187 412031 426311 17077 426030 17088 96200 269.56067 -803725.04 -812948.79 1314 431225 417864 432196 17329 432064 17322 96300 271.08941 -803472.84 -812751.3 1304 437159 423602 438215 17563 438101 17566 96400 274.25135 -806471.44 -815778.05 1296 443151 429402 444294 17785 444047 17796 96500 276.3809 -811192.81 -820620.7 1295 449169 435253 450151 18017 450190 18029 96600 271.33886 -816725.25 -826125.8 1297 455148 441025 456157 18235 456213 18245 96700 276.73686 -803912.64 -813356.82 1291 461156 446833 462150 18475 462197 18491 96800 271.32119 -819585.15 -828949.74 1290 467225 452703 468072 18697 468189 18714 96900 273.87037 -810228.19 -819612.44 1288 473294 458608 474141 18945 474133 18964 97000 273.93199 -811326.18 -820717.6 1286 479218 464322 480210 19183 480003 19204 97100 272.51336 -802658.97 -811913.14 1278 485128 470047 486195 19398 486010 19427 97200 275.09505 -811202.95 -820470.84 1289 491088 475818 492276 19625 492011 19643 97300 279.06977 -805374.02 -814768.43 1295 497181 481742 498308 19847 497971 19859 97400 279.78494 -815335.98 -824714.76 1299 503138 487516 504381 20109 503826 20117 97500 276.77884 -812434.04 -821822.31 1301 509049 493248 510469 20335 509869 20341 97600 273.23561 -797854.99 -807284.49 1303 515049 499071 516423 20585 515945 20589 97700 270.8161 -822230.47 -831589.8 1308 520969 504814 522418 20846 521887 20845 97800 272.07624 -804948.02 -814329.32 1292 526948 510598 528379 21074 527902 21089 97900 275.20298 -822687.43 -832101.78 1304 532943 516410 534446 21330 533872 21333 98000 280.07363 -828193.06 -837596.72 1311 538995 522258 540386 21581 539859 21577 98100 278.79726 -791812.74 -801160.34 1291 544938 528002 546472 21820 545758 21836 98200 278.68155 -812650.07 -822064.09 1293 550829 533725 552505 22044 551804 22058 98300 279.08954 -816246.67 -825719.75 1290 556769 539486 558476 22294 557884 22311 98400 276.53378 -816401.11 -825831.91 1296 562631 545183 564410 22530 564008 22541 98500 273.96096 -806780.97 -816230.72 1295 568694 551055 570414 22758 569983 22770 98600 279.04613 -803947.45 -813318.56 1289 574775 556945 576367 22964 575950 22982 98700 278.36209 -820992.25 -830423.77 1292 580676 562653 582407 23194 582046 23209 98800 276.61594 -813864.31 -823249.35 1299 586646 568455 588429 23443 588133 23451 98900 276.07685 -819176.6 -828578.77 1306 592748 574354 594301 23679 594064 23680 99000 279.07779 -793350.75 -802766.68 1298 598686 580112 600330 23925 600193 23934 Loop time of 991.486 on 4 procs for 10000 steps with 7842 atoms Pair time (%) = 255.331 (25.7524) Bond time (%) = 0.418568 (0.0422162) Neigh time (%) = 39.8249 (4.01669) Comm time (%) = 68.4969 (6.90851) Outpt time (%) = 0.0098356 (0.000992006) Other time (%) = 627.405 (63.2792) Nlocal: 1960.5 ave 2000 max 1887 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 5056.5 ave 5118 max 5012 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 1.81045e+06 ave 2.37872e+06 max 1.17818e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7241814 Ave neighs/atom = 923.465 Ave special neighs/atom = 1.07039 Neighbor list builds = 1000 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1299 = # of frozen angles Setting up run ... Memory usage per processor = 29.3611 Mbytes Step C_1 TotEng E_pair 99000 421.57416 -795276.9 -802766.68 99100 313.21037 -815898.22 -822448.54 99200 305.17463 -806931.52 -813396.35 99300 299.78936 -815546.55 -821947.25 99400 289.87727 -813324.56 -819624.72 99500 300.70759 -807777.36 -814127.77 99600 293.77121 -817780.78 -824031.14 99700 299.72865 -811402.61 -817784.2 99800 298.70194 -800497.49 -806836.36 99900 300.06508 -814684.41 -821078.98 100000 306.47018 -802457.83 -808835.21 Loop time of 32.8061 on 4 procs for 1000 steps with 7842 atoms Pair time (%) = 25.4088 (77.4512) Bond time (%) = 0.00815487 (0.0248578) Neigh time (%) = 0.119693 (0.364849) Comm time (%) = 6.93705 (21.1456) Outpt time (%) = 0.00327361 (0.00997864) Other time (%) = 0.329221 (1.00354) Nlocal: 1960.5 ave 2004 max 1880 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 5058.75 ave 5125 max 5008 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 1.80468e+06 ave 2.36344e+06 max 1.17895e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 7218716 Ave neighs/atom = 920.52 Ave special neighs/atom = 1.07039 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ...