LAMMPS (1 Feb 2014) Reading data file ... orthogonal box = (-100 -100 -100) to (100 100 100) 2 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 = 15.4698 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 28.1948 on 8 procs for 1000 steps with 7722 atoms Pair time (%) = 20.714 (73.4673) Bond time (%) = 0.00516742 (0.0183276) Neigh time (%) = 0.0674886 (0.239366) Comm time (%) = 6.92104 (24.5472) Outpt time (%) = 0.000397205 (0.00140879) Other time (%) = 0.486747 (1.72637) Nlocal: 965.25 ave 998 max 915 min Histogram: 1 0 0 1 1 1 1 1 0 2 Nghost: 5739.38 ave 5809 max 5675 min Histogram: 1 0 2 1 0 1 0 2 0 1 Neighs: 911090 ave 1.20822e+06 max 550610 min Histogram: 1 1 1 1 0 0 0 1 1 2 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 = 15.3368 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 180.21485 -820587.74 -826131.58 1401 6117 5967 5923 668 6024 525 1200 194.73916 -828654.75 -834680.51 1422 12227 11919 11929 1303 11936 1139 1300 210.28746 -795313.22 -801339.63 1396 18312 17838 17867 1943 17981 1805 1400 213.8351 -807691.11 -814814.71 1385 24251 23601 23889 2557 23966 2430 1500 205.54312 -808213.36 -815713.43 1392 30096 29300 30002 3172 29911 3038 1600 206.60953 -809280.64 -816812.53 1405 36116 35140 35962 3827 35834 3680 1700 208.79136 -803610.41 -811432.97 1392 42037 40888 41969 4463 41911 4329 1800 221.24949 -814700.36 -822257.47 1403 48098 46794 47892 5083 47959 4938 1900 227.99673 -816901.94 -824285.84 1407 54190 52722 53923 5694 53880 5545 2000 228.1422 -795167.43 -802542.77 1400 60157 58520 59939 6305 59932 6163 2100 228.30108 -806525.13 -813723.36 1429 66023 64234 65970 6932 65916 6761 2200 228.9495 -821677.71 -828879.33 1425 72016 70071 72018 7574 71935 7407 2300 231.84974 -808229.49 -815652.14 1406 77898 75797 77995 8189 78065 8041 2400 240.58704 -800101.3 -807684.24 1397 83840 81569 84033 8799 84017 8660 2500 249.77669 -810973.11 -818916.07 1428 89804 87375 90037 9426 90109 9256 2600 246.3821 -820205.67 -828367.12 1409 95779 93182 95940 10057 96165 9906 2700 243.44397 -807700.09 -816022.26 1410 101747 98980 101897 10690 102244 10538 2800 241.58095 -805232.31 -813698.08 1404 107763 104844 107923 11308 108258 11162 2900 250.62282 -827062.33 -835676.54 1408 113844 110764 113911 11942 114263 11792 3000 256.49046 -798497.06 -807103.64 1419 119894 116666 119857 12557 120192 12396 3100 261.9561 -814226.27 -822768 1433 125810 122391 125841 13154 126203 12979 3200 266.14643 -801597.1 -810094.82 1415 131802 128229 131903 13749 132275 13592 3300 265.59263 -809248.61 -817720.35 1396 137840 134105 137867 14335 138255 14197 3400 264.78454 -820997.14 -829386.3 1416 143688 139782 143905 15000 144378 14842 3500 265.79176 -803518.8 -811885.87 1422 149629 145579 149866 15642 150474 15478 3600 271.41756 -805454.24 -814069.18 1421 155615 151391 155883 16234 156461 16071 3700 272.74676 -812966.37 -821747.76 1413 161602 157204 161843 16825 162584 16670 3800 276.49313 -820902.57 -829810.7 1433 167634 163056 167855 17468 168568 17293 3900 274.13322 -800569.34 -809572.54 1421 173730 168967 173804 18041 174554 17878 4000 271.20328 -807859.75 -816930.77 1418 179826 174890 179732 18659 180443 18499 4100 273.67772 -820471.85 -829535.1 1430 185807 180702 185681 19285 186580 19113 4200 278.59152 -801895.95 -811027.15 1442 191827 186534 191674 19928 192649 19744 4300 279.74103 -808575.53 -817656.7 1437 197751 192288 197746 20602 198648 20423 4400 284.4718 -808391.78 -817445.07 1457 203812 198175 203880 21265 204472 21066 4500 282.14688 -805231 -814213.31 1424 209817 204004 209816 21844 210407 21678 4600 281.07004 -809621.23 -818756.78 1430 215776 209780 215700 22426 216388 22254 4700 277.62785 -816468.75 -825547.87 1440 221838 215677 221692 23021 222281 22839 4800 286.12542 -807210.5 -816420.46 1420 227955 221626 227775 23628 228165 23466 4900 285.83337 -804646.43 -813894.79 1434 233925 227440 233758 24234 234250 24058 5000 284.34807 -812072.77 -821418.05 1432 239813 233157 239812 24859 240300 24685 5100 288.22367 -815571.58 -824867.3 1453 245769 238943 245854 25490 246277 25295 5200 286.37237 -801613.33 -810986.15 1450 251805 244843 251853 26081 252323 25889 5300 288.86908 -806497.97 -815815.52 1423 257768 250631 257830 26644 258310 26479 5400 285.6861 -818745.74 -828082.9 1428 263855 256520 263822 27227 264304 27057 5500 290.12533 -802020.43 -811441.3 1456 269883 262377 269934 27836 270219 27638 5600 295.1693 -802936.52 -812330.91 1446 275841 268137 275929 28453 276250 28265 5700 296.83889 -803453.32 -812792.77 1463 281819 273935 281913 29039 282184 28834 5800 295.62086 -820965.1 -830321.03 1445 287831 279772 287920 29676 288115 29489 5900 297.57198 -809990.49 -819372.48 1457 293741 285494 293976 30312 294188 30113 6000 287.87434 -801518.35 -810885.29 1428 299719 291287 300001 30894 300191 30724 6100 298.59952 -822919.85 -832389.18 1443 305592 296998 306022 31478 306210 31293 6200 292.72666 -806128.5 -815498.15 1468 311518 302752 312199 32112 312105 31902 6300 290.10725 -817197.34 -826577.62 1453 317567 308633 318262 32727 318029 32532 6400 293.45325 -810687.22 -820117.69 1447 323614 314496 324311 33312 323970 33123 6500 293.07254 -816434.93 -825852.86 1451 329705 320409 330273 33923 329975 33730 6600 292.29881 -811743.6 -821230.68 1443 335615 326162 336222 34514 336086 34329 6700 292.67602 -810482.1 -819847.06 1448 341638 332026 342265 35068 342000 34878 6800 292.80106 -805931.62 -815325.09 1468 347618 337835 348385 35681 347855 35471 6900 291.36899 -822435.08 -831856.99 1444 353537 343610 354381 36312 353916 36126 7000 293.99604 -804075.48 -813463.51 1458 359487 349403 360434 36957 359916 36757 7100 293.006 -798110.49 -807488.73 1434 365449 355191 366466 37509 365968 37333 7200 293.66373 -800658.56 -810087.61 1459 371455 361009 372455 38113 371948 37912 7300 295.66591 -813067.41 -822446.5 1445 377385 366777 378488 38665 377917 38478 7400 295.46771 -804191.64 -813666.86 1448 383346 372584 384528 39277 383939 39087 7500 289.28323 -810061.93 -819454.06 1446 389386 378436 390481 39846 389903 39658 7600 293.23585 -812653.51 -822009.96 1476 395437 384314 396531 40417 395708 40199 7700 295.28201 -801897.69 -811304.7 1463 401445 390156 402516 41006 401746 40801 7800 297.14696 -816302.66 -825875.05 1458 407503 396031 408477 41595 407793 41395 7900 297.1061 -810223.45 -819705.49 1468 413397 401754 414436 42178 413845 41968 8000 308.10682 -807991.2 -817594.94 1468 419232 407403 420413 42770 419933 42560 8100 301.63877 -807165.93 -816652.89 1476 425187 413165 426311 43403 426030 43185 8200 292.05327 -826403.91 -835875.15 1486 431225 419017 432196 44034 432064 43806 8300 291.57779 -793972.08 -803399.96 1493 437159 424790 438215 44614 438101 44379 8400 295.07827 -815645.85 -825093.53 1463 443151 430627 444294 45178 444047 44973 8500 291.11722 -806117.37 -815517.66 1456 449169 436475 450151 45757 450190 45559 8600 307.14518 -813888.04 -823457.45 1461 455148 442287 456157 46335 456213 46132 8700 298.51367 -813506.95 -822937.69 1467 461156 448117 462150 46945 462197 46736 8800 296.69742 -798383.69 -807781.46 1454 467225 453987 468072 47520 468189 47324 8900 298.78879 -810090.15 -819622.4 1486 473294 459899 474141 48106 474133 47878 9000 300.96638 -805700.44 -815237.72 1484 479218 465652 480210 48717 480003 48491 9100 303.15263 -817821.69 -827326.76 1460 485128 471408 486195 49259 486010 49057 9200 303.10782 -812309.49 -821966.48 1463 491088 477216 492276 49839 492011 49634 9300 306.08808 -811500.93 -820954.4 1495 497181 483142 498308 50431 497971 50194 9400 303.138 -824715.87 -834225.81 1500 503138 488955 504381 51015 503826 50773 9500 306.26514 -797334.65 -806845.41 1486 509049 494710 510469 51585 509869 51357 9600 295.73731 -819454.17 -828752.57 1469 515049 500536 516423 52184 515945 51973 9700 298.73759 -808940.55 -818407.06 1491 520969 506300 522418 52773 521887 52540 9800 296.79816 -801707.1 -811136.58 1459 526948 512098 528379 53344 527902 53143 9900 303.96011 -821846.11 -831328.1 1517 532943 517910 534446 53958 533872 53699 10000 303.27939 -797520.65 -806973.69 1531 538995 523797 540386 54559 539859 54286 10100 306.29261 -824199.42 -833715.47 1486 544938 529571 546472 55125 545758 54897 10200 295.59567 -809124.84 -818593.88 1473 550829 535299 552505 55709 551804 55494 10300 296.35023 -804662.95 -814037 1492 556769 541054 558476 56304 557884 56070 10400 303.68581 -820941.52 -830440.39 1482 562631 546768 564410 56898 564008 56674 10500 303.13551 -810421.41 -820021.12 1483 568694 552633 570414 57457 569983 57232 10600 302.55829 -802043.7 -811653.37 1478 574775 558520 576367 58017 575950 57797 10700 302.76838 -806497.18 -815935.15 1477 580676 564242 582407 58582 582046 58363 10800 306.10267 -823995.47 -833656.76 1501 586646 570058 588429 59201 588133 58958 10900 303.36451 -800539.29 -810038.18 1495 592748 575984 594301 59758 594064 59521 11000 304.02021 -807161.39 -816685.29 1480 598686 581748 600330 60336 600193 60114 Loop time of 1402.53 on 8 procs for 10000 steps with 8388 atoms Pair time (%) = 212.627 (15.1602) Bond time (%) = 0.306445 (0.0218494) Neigh time (%) = 33.8984 (2.41694) Comm time (%) = 64.7843 (4.61909) Outpt time (%) = 0.0119841 (0.000854459) Other time (%) = 1090.91 (77.7811) Nlocal: 1048.5 ave 1083 max 999 min Histogram: 1 1 0 0 0 2 1 1 0 2 Nghost: 5923.75 ave 5999 max 5855 min Histogram: 1 1 1 0 2 0 1 0 1 1 Neighs: 942772 ave 1.2658e+06 max 589763 min Histogram: 2 0 1 1 0 0 0 2 0 2 Total # of neighbors = 7542178 Ave neighs/atom = 899.163 Ave special neighs/atom = 1.1309 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 1481 = # of frozen angles Setting up run ... Memory usage per processor = 18.2331 Mbytes Step C_1 TotEng E_pair 11000 387.65402 -809327.2 -816685.29 11100 276.80735 -798866.42 -805250 11200 273.28742 -819186.4 -825496.94 11300 269.18945 -806762.65 -813070.55 11400 271.77638 -810076.18 -816441.25 11500 275.50415 -823636.96 -830000.54 11600 280.60762 -810136.31 -816535.02 11700 275.35976 -806656.63 -812971.8 11800 273.32245 -795967.73 -802335.27 11900 282.08226 -822032.58 -828486.31 12000 280.69333 -815918.27 -822386.86 Loop time of 28.0256 on 8 procs for 1000 steps with 8388 atoms Pair time (%) = 21.236 (75.7735) Bond time (%) = 0.00535908 (0.0191221) Neigh time (%) = 0.0996797 (0.355673) Comm time (%) = 6.15387 (21.958) Outpt time (%) = 0.0003784 (0.00135019) Other time (%) = 0.530339 (1.89234) Nlocal: 1048.5 ave 1076 max 1013 min Histogram: 2 0 0 0 1 1 1 0 1 2 Nghost: 5923.88 ave 6009 max 5876 min Histogram: 2 1 1 1 1 0 1 0 0 1 Neighs: 938325 ave 1.25882e+06 max 584890 min Histogram: 1 1 1 0 1 0 0 2 0 2 Total # of neighbors = 7506597 Ave neighs/atom = 894.921 Ave special neighs/atom = 1.1309 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 = 17.6424 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 12000 187.10781 -815918.27 -822386.86 1480 0 0 0 0 0 0 12100 221.34834 -817311.45 -825178.42 1502 6117 5968 5923 608 6024 586 12200 232.23462 -816360.6 -824567.75 1505 12227 11907 11929 1202 11936 1177 12300 239.83461 -804608.62 -812610.7 1489 18312 17835 17867 1805 17981 1796 12400 245.65997 -829336.87 -838363.31 1490 24251 23606 23889 2377 23966 2367 12500 244.00052 -811803.31 -821111.97 1484 30096 29287 30002 2950 29911 2946 12600 237.58336 -804200.1 -813477.24 1498 36116 35142 35962 3569 35834 3551 12700 232.9138 -801877.2 -811447.3 1482 42037 40891 41969 4177 41911 4175 12800 235.65836 -814883.78 -824371.02 1497 48098 46783 47892 4755 47959 4738 12900 245.19962 -808958.74 -818347.4 1491 54190 52683 53923 5324 53880 5313 13000 248.61572 -811303.75 -820755.64 1489 60157 58449 59939 5904 59932 5895 13100 251.49373 -803372.02 -812607.16 1517 66023 64157 65970 6488 65916 6451 13200 254.72388 -804434.6 -813792.3 1492 72016 69979 72018 7093 71935 7081 13300 249.81193 -815622.88 -824769.72 1494 77898 75703 77995 7686 78065 7672 13400 245.93963 -811288.46 -820296.45 1486 83840 81448 84033 8265 84017 8259 13500 253.3064 -824653.35 -833881.71 1504 89804 87237 90037 8857 90109 8833 13600 256.62033 -805982.27 -815346.18 1503 95779 93039 95940 9451 96165 9428 13700 250.70034 -799216.77 -808535.28 1503 101747 98851 101897 10046 102244 10023 13800 256.51994 -825973.78 -835578.89 1508 107763 104711 107923 10620 108258 10592 13900 257.95484 -805605.57 -815349.11 1494 113844 110640 113911 11209 114263 11195 14000 253.24444 -810307.13 -820094.66 1500 119894 116509 119857 11794 120192 11774 14100 258.86135 -809706.79 -819617.66 1514 125810 122243 125841 12358 126203 12324 14200 256.03173 -810962.85 -820839.84 1510 131802 128063 131903 12918 132275 12888 14300 262.58855 -810119.45 -819973.84 1488 137840 133925 137867 13472 138255 13464 14400 267.7606 -809258.57 -819242.97 1523 143688 139582 143905 14088 144378 14045 14500 261.84928 -810405.32 -820252.12 1508 149629 145343 149866 14682 150474 14654 14600 267.44204 -813126.75 -822835.01 1525 155615 151139 155883 15233 156461 15188 14700 263.72573 -805323.68 -815026.69 1530 161602 156958 161843 15796 162584 15746 14800 257.23875 -816902.33 -826568.37 1518 167634 162826 167855 16401 168568 16363 14900 261.38294 -818114 -827870.75 1516 173730 168756 173804 16929 174554 16893 15000 261.64328 -810398.87 -820059.1 1543 179826 174680 179732 17516 180443 17453 15100 257.66035 -827184.59 -836944.52 1533 185807 180503 185681 18099 186580 18046 15200 264.75018 -799786.42 -809767.02 1524 191827 186347 191674 18701 192649 18657 15300 266.56878 -798541.29 -808365.05 1544 197751 192088 197746 19341 198648 19277 15400 270.79716 -837716.59 -847623.44 1548 203812 197969 203880 19956 204472 19888 15500 269.75804 -804329.98 -814300.58 1538 209817 203776 209816 20506 210407 20448 15600 264.57262 -808116.91 -817968.61 1528 215776 209556 215700 21039 216388 20991 15700 262.2181 -795843.7 -805734.68 1538 221838 215460 221692 21585 222281 21527 15800 267.90254 -839112.36 -848953.85 1522 227955 221379 227775 22150 228165 22108 15900 263.62321 -806634.71 -816439.06 1532 233925 227163 233758 22723 234250 22671 16000 266.47351 -804842.47 -814666.76 1521 239813 232846 239812 23305 240300 23264 16100 265.73376 -812647.62 -822547.63 1559 245769 238617 245854 23899 246277 23820 16200 268.02863 -798438.23 -808398.84 1551 251805 244493 251853 24450 252323 24379 16300 267.11389 -833447.74 -843244.9 1504 257768 250280 257830 24969 258310 24945 16400 266.99648 -806489.42 -816354.35 1526 263855 256166 263822 25516 264304 25470 16500 269.85683 -812152.06 -822038.51 1541 269883 262020 269934 26081 270219 26020 16600 268.85205 -812325.27 -822303.68 1548 275841 267811 275929 26658 276250 26590 16700 268.57585 -807073.45 -816867.55 1539 281819 273618 281913 27205 282184 27146 16800 261.51281 -822622.83 -832496.01 1539 287831 279465 287920 27811 288115 27752 16900 264.90534 -799032.62 -808882.31 1543 293741 285206 293976 28412 294188 28349 17000 268.6024 -809183.59 -819116.06 1507 299719 290986 300001 28966 300191 28939 17100 269.74537 -810134.84 -820036.2 1547 305592 296691 306022 29521 306210 29454 17200 273.47614 -813281.6 -823234.03 1564 311518 302442 312199 30107 312105 30023 17300 271.28081 -815005.3 -824847.25 1553 317567 308307 318262 30687 318029 30614 17400 273.9447 -810425.2 -820429.16 1561 323614 314196 324311 31243 323970 31162 17500 271.51575 -805917.36 -815834.42 1554 329705 320123 330273 31810 329975 31736 17600 269.14484 -806926.84 -816865.71 1549 335615 325873 336222 32354 336086 32285 17700 270.23877 -797973.46 -807830.9 1562 341638 331711 342265 32868 342000 32786 17800 269.39433 -821885.62 -831732.2 1571 347618 337523 348385 33437 347855 33346 17900 271.06492 -823376.85 -833303.66 1565 353537 343273 354381 34031 353916 33946 18000 276.31045 -794990.1 -804995 1560 359487 349033 360434 34640 359916 34560 18100 271.32393 -817961.29 -827989.37 1534 365449 354844 366466 35156 365968 35102 18200 274.31487 -805828.15 -815842.19 1557 371455 360671 372455 35717 371948 35640 18300 273.49765 -823219.36 -833209.31 1563 377385 366416 378488 36227 377917 36144 18400 271.74785 -808617.96 -818508.23 1572 383346 372193 384528 36788 383939 36696 18500 266.96529 -808971.88 -818931.55 1557 389386 378069 390481 37314 389903 37237 18600 273.45848 -811295.71 -821183.52 1565 395437 383925 396531 37839 395708 37754 18700 275.02572 -818042.37 -828137.8 1571 401445 389754 402516 38397 401746 38306 18800 270.01969 -806903.75 -816789.5 1556 407503 395632 408477 38960 407793 38884 18900 274.77783 -814132.11 -824097.97 1558 413397 401383 414436 39507 413845 39429 19000 274.2435 -801775.5 -811777.43 1554 419232 407062 420413 40073 419933 39999 19100 277.19329 -805399.03 -815384.71 1583 425187 412860 426311 40656 426030 40553 19200 271.61506 -805767.92 -815794.91 1584 431225 418714 432196 41235 432064 41131 19300 276.75881 -810949.18 -820967.85 1586 437159 424504 438215 41778 438101 41672 19400 274.20716 -822728.05 -832737.91 1557 443151 430314 444294 42314 444047 42237 19500 280.96642 -817986.58 -828073.59 1551 449169 436162 450151 42852 450190 42781 19600 274.81456 -797743.43 -807768.67 1565 455148 441973 456157 43386 456213 43301 19700 277.47864 -814618.95 -824641.02 1586 461156 447815 462150 43949 462197 43843 19800 278.54798 -808871.02 -818918.86 1560 467225 453677 468072 44484 468189 44404 19900 276.19419 -815805.62 -825894.33 1579 473294 459580 474141 45037 474133 44938 20000 274.0452 -794755.47 -804672.13 1585 479218 465326 480210 45619 480003 45514 20100 274.82574 -821711.36 -831774.99 1566 485128 471034 486195 46124 486010 46038 20200 283.54664 -808538.66 -818644.83 1577 491088 476824 492276 46676 492011 46579 20300 278.3826 -824914.52 -834921.09 1578 497181 482753 498308 47234 497971 47136 20400 273.72675 -805298.94 -815302.72 1586 503138 488533 504381 47793 503826 47687 20500 277.72157 -801793.71 -811836.86 1583 509049 494266 510469 48332 509869 48229 20600 274.92324 -812262.2 -822247.89 1593 515049 500087 516423 48888 515945 48775 20700 275.41332 -802936.99 -813077.43 1588 520969 505836 522418 49452 521887 49344 20800 280.36851 -811573.96 -821755.34 1580 526948 511652 528379 49975 527902 49875 20900 277.67354 -807185.95 -817246.67 1595 532943 517467 534446 50552 533872 50437 21000 274.68114 -810489.44 -820539.9 1601 538995 523329 540386 51121 539859 51000 21100 275.50944 -805682.44 -815754.14 1556 544938 529099 546472 51655 545758 51579 21200 280.34447 -804870.25 -814869.49 1570 550829 534826 552505 52200 551804 52110 21300 277.26438 -821326.98 -831446.43 1588 556769 540583 558476 52764 557884 52656 21400 275.09584 -791195.56 -801122.97 1575 562631 546306 564410 53316 564008 53221 21500 278.31382 -829162.62 -839224.07 1596 568694 552192 570414 53843 569983 53727 21600 281.63627 -799504.79 -809639.71 1593 574775 558090 576367 54357 575950 54244 21700 277.31773 -795472.07 -805422.05 1583 580676 563786 582407 54887 582046 54784 21800 277.26823 -815315.09 -825367.29 1610 586646 569613 588429 55471 588133 55341 21900 277.84843 -810204.47 -820285.24 1606 592748 575532 594301 55983 594064 55857 22000 281.73017 -820339.82 -830455.77 1592 598686 581288 600330 56517 600193 56405 Loop time of 1537.03 on 8 procs for 10000 steps with 8724 atoms Pair time (%) = 218.979 (14.2469) Bond time (%) = 0.324705 (0.0211255) Neigh time (%) = 35.3579 (2.30041) Comm time (%) = 67.5379 (4.39406) Outpt time (%) = 0.0125966 (0.000819546) Other time (%) = 1214.81 (79.0366) Nlocal: 1090.5 ave 1149 max 1049 min Histogram: 3 1 0 0 1 0 0 1 0 2 Nghost: 6054.88 ave 6109 max 5985 min Histogram: 1 0 0 1 1 1 2 0 0 2 Neighs: 971871 ave 1.31114e+06 max 583971 min Histogram: 1 1 0 1 1 0 0 2 0 2 Total # of neighbors = 7774968 Ave neighs/atom = 891.216 Ave special neighs/atom = 1.16437 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 1593 = # of frozen angles Setting up run ... Memory usage per processor = 19.6402 Mbytes Step C_1 TotEng E_pair 22000 392.89985 -822489.72 -830455.77 22100 294.66681 -800874.61 -807918.2 22200 288.303 -815384.48 -822259.64 22300 281.9652 -817378.39 -824179.04 22400 287.47422 -809140.41 -815967.93 22500 285.22017 -804070.83 -810903.06 22600 286.06528 -823655.81 -830460.11 22700 282.53516 -817215.98 -823974.67 22800 287.69418 -796185.55 -803035.68 22900 283.41728 -827514.64 -834285.11 23000 289.80318 -810655.56 -817540.19 Loop time of 28.61 on 8 procs for 1000 steps with 8724 atoms Pair time (%) = 21.9613 (76.7609) Bond time (%) = 0.00539389 (0.0188532) Neigh time (%) = 0.105086 (0.367305) Comm time (%) = 6.00405 (20.9859) Outpt time (%) = 0.000384152 (0.00134272) Other time (%) = 0.533798 (1.86577) Nlocal: 1090.5 ave 1158 max 1040 min Histogram: 2 1 1 0 1 0 0 1 1 1 Nghost: 6052.62 ave 6131 max 5997 min Histogram: 1 2 0 1 2 0 0 1 0 1 Neighs: 968329 ave 1.29997e+06 max 591508 min Histogram: 1 1 0 1 1 0 0 2 1 1 Total # of neighbors = 7746630 Ave neighs/atom = 887.968 Ave special neighs/atom = 1.16437 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 = 19.0495 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 23000 193.18189 -810655.56 -817540.19 1592 0 0 0 0 0 0 23100 219.09684 -819974.24 -828181.03 1622 6117 5955 5923 567 6024 537 23200 234.40509 -818147.97 -826678.19 1626 12227 11902 11929 1119 11936 1085 23300 249.17022 -796810.74 -805284.49 1596 18312 17821 17867 1679 17981 1675 23400 243.36231 -803206.41 -812603.77 1590 24251 23590 23889 2213 23966 2215 23500 245.39358 -807414.34 -817191.16 1599 30096 29282 30002 2752 29911 2745 23600 238.96535 -814301.61 -824083.98 1623 36116 35121 35962 3337 35834 3306 23700 235.18086 -809802.51 -820049.28 1608 42037 40872 41969 3902 41911 3886 23800 243.30465 -816747.88 -826817.33 1633 48098 46758 47892 4436 47959 4395 23900 246.76765 -802444.72 -812443.17 1621 54190 52658 53923 4967 53880 4938 24000 248.39877 -815910.81 -825765.51 1610 60157 58440 59939 5513 59932 5495 24100 250.09417 -809664.19 -819298.49 1607 66023 64166 65970 6062 65916 6047 24200 249.34806 -812960.48 -822587.07 1601 72016 69991 72018 6629 71935 6620 24300 248.24643 -827187.33 -836799.39 1607 77898 75704 77995 7171 78065 7156 24400 249.2643 -807279.09 -816670.05 1605 83840 81479 84033 7716 84017 7703 24500 249.59338 -794462.8 -804120.93 1600 89804 87268 90037 8262 90109 8254 24600 248.84841 -823061.64 -832780.43 1575 95779 93056 95940 8818 96165 8835 24700 258.38235 -808035.43 -818036.39 1613 101747 98858 101897 9388 102244 9367 24800 258.35535 -806556.66 -816688.93 1595 107763 104698 107923 9924 108258 9921 24900 251.42673 -825078.94 -835217.22 1594 113844 110611 113911 10476 114263 10474 25000 247.80405 -815245.67 -825257.71 1604 119894 116503 119857 11019 120192 11007 25100 255.35054 -817197.29 -827324.03 1598 125810 122239 125841 11545 126203 11539 25200 254.37483 -803127.56 -813251.83 1606 131802 128077 131903 12080 132275 12066 25300 256.51928 -822869.85 -833103.83 1582 137840 133962 137867 12606 138255 12616 25400 259.45938 -807713 -817836.18 1616 143688 139646 143905 13193 144378 13169 25500 262.6927 -805131.5 -815421.2 1612 149629 145428 149866 13753 150474 13733 25600 257.03638 -813397.17 -823453.22 1591 155615 151242 155883 14259 156461 14260 25700 260.80916 -808763.34 -818835.8 1598 161602 157045 161843 14797 162584 14791 25800 264.88886 -817366.58 -827521.27 1592 167634 162896 167855 15373 168568 15373 25900 263.36786 -806341.23 -816500.99 1596 173730 168807 173804 15883 174554 15879 26000 258.19791 -813475.77 -823495.11 1624 179826 174718 179732 16442 180443 16410 26100 259.06176 -810105.17 -820130.65 1609 185807 180528 185681 16991 186580 16974 26200 264.09748 -807343.75 -817547.69 1606 191827 186368 191674 17567 192649 17553 26300 262.85848 -817667.46 -827868.12 1635 197751 192076 197746 18180 198648 18137 26400 267.32206 -815764.59 -826118.91 1621 203812 197956 203880 18761 204472 18732 26500 265.21988 -818536.32 -828882.04 1602 209817 203795 209816 19276 210407 19266 26600 265.95967 -807601.67 -817852.6 1614 215776 209575 215700 19788 216388 19766 26700 259.90148 -812965.34 -823151.28 1614 221838 215486 221692 20300 222281 20278 26800 262.55078 -812259.54 -822463.44 1613 227955 221425 227775 20839 228165 20818 26900 268.20161 -799112.62 -809441.53 1617 233925 227234 233758 21379 234250 21354 27000 263.29275 -820401.68 -830676.3 1607 239813 232948 239812 21932 240300 21917 27100 260.7349 -801883.67 -812103.49 1616 245769 238719 245854 22493 246277 22469 27200 262.88563 -827981.84 -838275.23 1624 251805 244597 251853 23015 252323 22983 27300 262.88775 -813333.37 -823686.87 1580 257768 250392 257830 23505 258310 23517 27400 268.69229 -793508.72 -803888.8 1594 263855 256308 263822 24024 264304 24022 27500 266.51985 -809693.15 -819977.31 1613 269883 262160 269934 24559 270219 24538 27600 261.97554 -811963.17 -822227.34 1621 275841 267936 275929 25107 276250 25078 27700 266.03051 -818360.89 -828632.93 1626 281819 273748 281913 25633 282184 25599 27800 263.27359 -798284.1 -808542.97 1615 287831 279603 287920 26209 288115 26186 27900 265.42626 -819186.5 -829449.92 1619 293741 285318 293976 26789 294188 26762 28000 264.38045 -810878.19 -821215.24 1592 299719 291117 300001 27307 300191 27307 28100 262.07615 -816413.93 -826638.58 1595 305592 296822 306022 27842 306210 27839 28200 257.69939 -816099.54 -826106.41 1638 311518 302584 312199 28404 312105 28358 28300 265.58698 -801174.39 -811455.79 1613 317567 308456 318262 28961 318029 28940 28400 262.53166 -810753.79 -820911.73 1596 323614 314338 324311 29497 323970 29493 28500 260.76456 -820857.01 -831061.96 1609 329705 320274 330273 30049 329975 30032 28600 267.42269 -821238.91 -831538.09 1623 335615 326014 336222 30574 336086 30543 28700 269.43629 -807045.13 -817290.55 1618 341638 331871 342265 31063 342000 31037 28800 268.92997 -806929.81 -817179.71 1633 347618 337671 348385 31620 347855 31579 28900 265.5044 -810241.11 -820612.51 1615 353537 343433 354381 32199 353916 32176 29000 269.46683 -813789.58 -823939.45 1621 359487 349230 360434 32783 359916 32754 29100 265.43929 -828703.3 -838920.73 1584 365449 355017 366466 33272 365968 33280 29200 264.48343 -815340.92 -825578.53 1604 371455 360835 372455 33809 371948 33797 29300 266.08481 -805136.25 -815340.6 1603 377385 366602 378488 34300 377917 34289 29400 271.71057 -816018.45 -826329.25 1621 383346 372394 384528 34848 383939 34819 29500 270.43085 -812707.12 -823129.66 1609 389386 378255 390481 35358 389903 35341 29600 266.03013 -792481.33 -802735.38 1623 395437 384131 396531 35861 395708 35830 29700 270.66496 -824459.72 -834845.41 1622 401445 389972 402516 36403 401746 36373 29800 266.39603 -798205.29 -808575.99 1627 407503 395865 408477 36946 407793 36911 29900 265.65203 -808950.08 -819119.64 1614 413397 401601 414436 37466 413845 37444 30000 269.01121 -812475.79 -822922.6 1623 419232 407266 420413 38013 419933 37982 30100 273.30804 -810944.42 -821454.12 1630 425187 413049 426311 38572 426030 38534 30200 271.96396 -812421.97 -822760.42 1637 431225 418902 432196 39132 432064 39087 30300 273.21935 -812721.41 -823120.31 1633 437159 424667 438215 39657 438101 39616 30400 271.73636 -810268.83 -820627.18 1629 443151 430505 444294 40174 444047 40137 30500 267.3256 -815541.09 -825670.72 1618 449169 436350 450151 40695 450190 40669 30600 264.79489 -799180.2 -809306.52 1619 455148 442168 456157 41203 456213 41176 30700 267.75058 -832264.23 -842423.82 1634 461156 448016 462150 41746 462197 41704 30800 273.69287 -801034.39 -811250.66 1613 467225 453917 468072 42257 468189 42236 30900 271.80633 -808064.41 -818398.4 1637 473294 459805 474141 42793 474133 42748 31000 270.09693 -817284.66 -827642.06 1642 479218 465526 480210 43361 480003 43311 31100 265.43051 -808201.18 -818566.27 1622 485128 471252 486195 43849 486010 43819 31200 266.75474 -809218.54 -819572.62 1644 491088 477057 492276 44376 492011 44324 31300 273.17192 -807206.21 -817689.37 1625 497181 482975 498308 44925 497971 44892 31400 272.31369 -821207.19 -831608.73 1641 503138 488778 504381 45467 503826 45418 31500 273.39005 -813699.13 -824145.08 1640 509049 494525 510469 45983 509869 45935 31600 268.8524 -806353.13 -816838.27 1660 515049 500349 516423 46528 515945 46460 31700 270.21974 -809499.28 -819903.26 1649 520969 506109 522418 47070 521887 47013 31800 272.99303 -818011.03 -828487.96 1634 526948 511926 528379 47574 527902 47532 31900 270.87682 -809625.19 -819953.75 1665 532943 517750 534446 48129 533872 48056 32000 274.58303 -808232.82 -818563.94 1659 538995 523619 540386 48673 539859 48606 32100 266.81039 -801027.7 -811382.63 1629 544938 529414 546472 49185 545758 49148 32200 268.6613 -819361.64 -829762.9 1631 550829 535170 552505 49706 551804 49667 32300 275.68842 -811974.83 -822468.25 1635 556769 540935 558476 50261 557884 50218 32400 272.82603 -798219.36 -808723.98 1638 562631 546649 564410 50794 564008 50748 32500 272.7777 -825542.57 -835932.51 1631 568694 552508 570414 51305 569983 51266 32600 272.00612 -817304.93 -827815.72 1642 574775 558448 576367 51810 575950 51760 32700 269.52096 -798377.32 -808803.09 1641 580676 564157 582407 52318 582046 52269 32800 275.31914 -817435.9 -827925.74 1636 586646 569973 588429 52875 588133 52831 32900 276.32084 -811542.99 -822046.23 1650 592748 575911 594301 53381 594064 53323 33000 271.4356 -817496.87 -827939.61 1636 598686 581676 600330 53900 600193 53856 Loop time of 1626.51 on 8 procs for 10000 steps with 8856 atoms Pair time (%) = 224.751 (13.818) Bond time (%) = 0.338374 (0.0208037) Neigh time (%) = 36.2514 (2.22879) Comm time (%) = 67.3414 (4.14025) Outpt time (%) = 0.0125526 (0.000771755) Other time (%) = 1297.81 (79.7914) Nlocal: 1107 ave 1195 max 1039 min Histogram: 1 0 0 3 2 1 0 0 0 1 Nghost: 6116.5 ave 6172 max 6047 min Histogram: 1 1 0 0 1 0 2 2 0 1 Neighs: 998694 ave 1.3329e+06 max 614149 min Histogram: 1 1 1 0 1 0 0 1 2 1 Total # of neighbors = 7989555 Ave neighs/atom = 902.163 Ave special neighs/atom = 1.17683 Neighbor list builds = 1004 Dangerous builds = 0 Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1637 = # of frozen angles Setting up run ... Memory usage per processor = 20.2535 Mbytes Step C_1 TotEng E_pair 33000 396.24121 -819772.49 -827939.61 33100 298.27245 -791426.9 -798587.33 33200 293.43651 -818134.88 -825305.05 33300 290.60244 -814441.29 -821520.73 33400 286.00859 -809063.65 -816017.88 33500 290.04704 -828947.79 -835933.03 33600 289.35729 -806862.89 -813782.03 33700 283.89054 -813414.04 -820221.52 33800 287.98224 -810941.24 -817905.52 33900 284.98847 -807697.5 -814611.08 34000 288.79066 -821884.5 -828778.5 Loop time of 29.0922 on 8 procs for 1000 steps with 8856 atoms Pair time (%) = 22.3264 (76.7435) Bond time (%) = 0.0053643 (0.018439) Neigh time (%) = 0.103239 (0.354867) Comm time (%) = 6.08834 (20.9277) Outpt time (%) = 0.000475347 (0.00163393) Other time (%) = 0.568409 (1.95382) Nlocal: 1107 ave 1179 max 1044 min Histogram: 1 0 0 2 2 2 0 0 0 1 Nghost: 6113.88 ave 6158 max 6053 min Histogram: 1 0 1 0 2 0 0 0 3 1 Neighs: 994371 ave 1.31071e+06 max 611489 min Histogram: 1 1 0 1 1 0 0 1 1 2 Total # of neighbors = 7954965 Ave neighs/atom = 898.257 Ave special neighs/atom = 1.17683 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ...