LAMMPS (1 Feb 2014) Reading data file ... orthogonal box = (-100 -100 -100) to (100 100 100) 1 by 1 by 1 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 = 66.2552 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 198.141 on 1 procs for 1000 steps with 7722 atoms Pair time (%) = 196.264 (99.0528) Bond time (%) = 0.0646405 (0.0326235) Neigh time (%) = 0.426451 (0.215226) Comm time (%) = 0.00593042 (0.00299303) Outpt time (%) = 0.000640869 (0.000323441) Other time (%) = 1.37907 (0.696007) Nlocal: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 39 ave 39 max 39 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.28872e+06 ave 7.28872e+06 max 7.28872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 66.1479 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 192.83831 -822042.34 -827770.37 1253 6117 5945 5923 35 6024 40 1200 219.76138 -826016.45 -832349.47 1255 12227 11883 11929 61 11936 64 1300 234.86429 -795715.32 -802118.32 1257 18312 17793 17867 94 17981 95 1400 241.14887 -810584.81 -818005.19 1253 24251 23573 23889 121 23966 126 1500 241.26543 -806980.41 -814915.99 1256 30096 29238 30002 158 29911 160 1600 238.71724 -813228.99 -821127.92 1255 36116 35085 35962 186 35834 189 1700 248.87164 -806084.63 -814365 1255 42037 40822 41969 222 41911 225 1800 262.16415 -822375.08 -830585.23 1255 48098 46707 47892 245 47959 248 1900 265.37456 -807613.7 -815658.83 1260 54190 52611 53923 282 53880 280 2000 268.54539 -801414.4 -809452.27 1255 60157 58388 59939 327 59932 330 2100 261.99821 -805809.68 -813691.46 1253 66023 64088 65970 351 65916 356 2200 262.24478 -814907.4 -822870.84 1256 72016 69871 72018 388 71935 390 2300 274.95525 -810803.06 -818980.1 1255 77898 75601 77995 418 78065 421 2400 277.81327 -806711.54 -814990.71 1256 83840 81358 84033 445 84017 447 2500 283.82924 -812626.84 -821197.86 1259 89804 87125 90037 491 90109 490 2600 277.18979 -812629.43 -821347.73 1252 95779 92937 95940 520 96165 526 2700 283.83689 -807370.35 -816350.35 1256 101747 98715 101897 561 102244 563 2800 282.33082 -808962.71 -818110.57 1251 107763 104546 107923 589 108258 596 2900 284.97529 -811491.18 -820821.78 1253 113844 110442 113911 615 114263 620 3000 290.10457 -806478.13 -815734.44 1252 119894 116295 119857 639 120192 645 3100 297.48052 -818425.87 -827753.75 1252 125810 122010 125841 665 126203 671 3200 293.03868 -814239.68 -823386.05 1254 131802 127811 131903 699 132275 703 3300 293.7248 -808673.72 -817824.04 1253 137840 133649 137867 733 138255 738 3400 289.67548 -803169.55 -812194.42 1256 143688 139307 143905 773 144378 775 3500 294.80107 -820484.59 -829578.85 1249 149629 145076 149866 804 150474 813 3600 298.59621 -807007.15 -816152.29 1252 155615 150881 155883 839 156461 845 3700 302.23401 -791789.04 -800995.88 1250 161602 156669 161843 868 162584 876 3800 302.68153 -809388.18 -818738.58 1251 167634 162507 167855 900 168568 907 3900 306.99153 -812317.49 -821761.71 1253 173730 168402 173804 930 174554 935 4000 302.89889 -809208.45 -818720.47 1251 179826 174332 179732 969 180443 976 4100 307.33662 -808105.92 -817676.77 1254 185807 180144 185681 1004 186580 1008 4200 300.51542 -810772.62 -820334.01 1253 191827 185988 191674 1036 192649 1041 4300 301.12756 -808282.08 -817844.33 1250 197751 191710 197746 1073 198648 1081 4400 303.87796 -798210.93 -807706.53 1251 203812 197581 203880 1106 204472 1113 4500 304.91489 -817200.63 -826651 1251 209817 203392 209816 1135 210407 1142 4600 302.39636 -800458.31 -809906.76 1247 215776 209169 215700 1159 216388 1170 4700 304.10705 -819539.81 -829089.69 1247 221838 215042 221692 1184 222281 1195 4800 309.08083 -809290.6 -818822.13 1247 227955 220965 227775 1207 228165 1218 4900 306.82564 -812105.24 -821656.73 1246 233925 226714 233758 1234 234250 1246 5000 303.43845 -811940.92 -821497.12 1248 239813 232402 239812 1265 240300 1275 5100 299.93824 -807738.94 -817239.68 1250 245769 238154 245854 1291 246277 1299 5200 308.51651 -805941.46 -815499.38 1250 251805 244012 251853 1316 252323 1324 5300 301.663 -812899.49 -822507.82 1249 257768 249793 257830 1356 258310 1365 5400 309.77246 -813674.87 -823335.07 1250 263855 255683 263822 1388 264304 1396 5500 307.72555 -798582.56 -808214.69 1250 269883 261517 269934 1422 270219 1430 5600 307.58906 -808005.3 -817740.04 1246 275841 267278 275929 1455 276250 1467 5700 310.18234 -810592.1 -820250.08 1255 281819 273058 281913 1489 282184 1492 5800 304.75548 -809463.36 -819047.22 1242 287831 278876 287920 1519 288115 1535 5900 304.26918 -805830.19 -815377.35 1241 293741 284595 293976 1543 294188 1560 6000 303.85869 -803124.36 -812702.03 1244 299719 290375 300001 1574 300191 1588 6100 304.97016 -806357.51 -815900.46 1243 305592 296068 306022 1602 306210 1617 6200 311.0133 -812814.4 -822466.02 1250 311518 301797 312199 1640 312105 1648 6300 302.2543 -814019.1 -823544.53 1240 317567 307662 318262 1683 318029 1701 6400 307.42143 -806274.7 -815818.46 1243 323614 313512 324311 1715 323970 1730 6500 312.8133 -798994.47 -808639.81 1246 329705 319422 330273 1748 329975 1760 6600 306.36829 -825166.15 -834736.1 1245 335615 325141 336222 1771 336086 1784 6700 307.78589 -803454.66 -813079.72 1244 341638 330965 342265 1798 342000 1812 6800 305.13993 -798460.04 -808088.52 1246 347618 336739 348385 1829 347855 1841 6900 301.61017 -818974.75 -828567.3 1245 353537 342476 354381 1862 353916 1875 7000 303.54428 -798841.71 -808565.99 1243 359487 348251 360434 1900 359916 1915 7100 308.30259 -818003.08 -827770.34 1246 365449 354032 366466 1930 365968 1942 7200 309.93804 -807579.64 -817290.25 1244 371455 359856 372455 1959 371948 1973 7300 313.45833 -804512.55 -814287.31 1245 377385 365609 378488 1994 377917 2007 7400 302.93401 -811510.08 -821143.1 1245 383346 371373 384528 2020 383939 2033 7500 309.98319 -793913.96 -803540.7 1242 389386 377223 390481 2055 389903 2071 7600 307.02645 -823009.81 -832623.73 1240 395437 383077 396531 2080 395708 2098 7700 306.79621 -801986.05 -811626.96 1245 401445 388895 402516 2116 401746 2129 7800 302.60933 -812414.73 -822025.62 1242 407503 394757 408477 2149 407793 2165 7900 304.87518 -802081.63 -811629.19 1239 413397 400459 414436 2170 413845 2189 8000 309.81811 -815933.32 -825499.28 1240 419232 406125 420413 2197 419933 2215 8100 302.9199 -811455.31 -821012.83 1239 425187 411893 426311 2230 426030 2249 8200 300.17984 -797022.44 -806572.76 1239 431225 417732 432196 2261 432064 2280 8300 309.97074 -817477.22 -827156.48 1237 437159 423478 438215 2284 438101 2305 8400 306.91019 -809259.79 -818978.05 1240 443151 429271 444294 2300 444047 2318 8500 310.20939 -818307.87 -827956.27 1241 449169 435117 450151 2331 450190 2348 8600 303.51657 -802439.29 -811982.16 1236 455148 440919 456157 2361 456213 2383 8700 309.75405 -797527.55 -807206.21 1242 461156 446734 462150 2407 462197 2423 8800 306.23383 -823695.74 -833224.12 1246 467225 452587 468072 2441 468189 2453 8900 303.16969 -810416.48 -820001.99 1237 473294 458487 474141 2470 474133 2491 9000 312.90569 -804070.24 -813671.94 1236 479218 464164 480210 2508 480003 2530 9100 313.96283 -813805.23 -823480.78 1240 485128 469876 486195 2539 486010 2557 9200 308.23589 -809971.11 -819600.41 1237 491088 475666 492276 2575 492011 2596 9300 300.42606 -813400.36 -822941.78 1234 497181 481565 498308 2605 497971 2629 9400 312.24562 -805874.48 -815448.58 1234 503138 487336 504381 2642 503826 2666 9500 302.24838 -802800.98 -812388.58 1239 509049 493051 510469 2675 509869 2694 9600 302.242 -812537.77 -822079.56 1235 515049 498839 516423 2712 515945 2735 9700 309.81891 -798203.14 -807738.79 1239 520969 504568 522418 2747 521887 2766 9800 304.21154 -821718.34 -831326.86 1238 526948 510352 528379 2781 527902 2801 9900 308.79313 -807585.33 -817175.32 1239 532943 516150 534446 2804 533872 2823 10000 305.98664 -809540.91 -819106.88 1236 538995 522009 540386 2833 539859 2855 10100 305.82797 -793965.65 -803649.36 1242 544938 527753 546472 2876 545758 2892 10200 303.73851 -812305.32 -821885.04 1242 550829 533489 552505 2906 551804 2922 10300 306.29257 -809640.47 -819162.15 1238 556769 539244 558476 2947 557884 2967 10400 308.63346 -804343.26 -813997.73 1235 562631 544924 564410 2974 564008 2997 10500 303.2817 -808472.25 -818084.67 1236 568694 550746 570414 3000 569983 3022 10600 306.73717 -809875.98 -819585.03 1237 574775 556617 576367 3027 575950 3048 10700 304.35399 -815274.08 -825010.61 1239 580676 562320 582407 3056 582046 3075 10800 308.44366 -812197.05 -821890.2 1241 586646 568119 588429 3094 588133 3111 10900 311.83875 -809821.93 -819612.96 1242 592748 574015 594301 3127 594064 3143 11000 311.08615 -802562.56 -812390.33 1237 598686 579749 600330 3155 600193 3176 Loop time of 3301.59 on 1 procs for 10000 steps with 7659 atoms Pair time (%) = 1960.3 (59.3746) Bond time (%) = 3.62151 (0.10969) Neigh time (%) = 209.154 (6.33495) Comm time (%) = 0.213369 (0.00646261) Outpt time (%) = 0.0408676 (0.00123782) Other time (%) = 1128.25 (34.1731) Nlocal: 7659 ave 7659 max 7659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.22515e+06 ave 7.22515e+06 max 7.22515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7225153 Ave neighs/atom = 943.355 Ave special neighs/atom = 1.04818 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 1238 = # of frozen angles Setting up run ... Memory usage per processor = 69.1922 Mbytes Step C_1 TotEng E_pair 11000 474.61709 -804960.17 -812390.33 11100 315.38621 -803794.91 -809959.32 11200 303.02227 -810619.83 -816713.78 11300 295.07432 -821144.57 -827170.89 11400 295.01248 -826116.78 -832169.28 11500 290.31955 -799380.02 -805387.89 11600 295.16776 -822295.1 -828370.11 11700 294.8514 -803552.83 -809616.84 11800 296.87892 -807393.9 -813477.27 11900 297.7225 -803862.93 -809993.41 12000 293.45012 -810839.89 -816908.41 Loop time of 196.519 on 1 procs for 1000 steps with 7659 atoms Pair time (%) = 194.44 (98.942) Bond time (%) = 0.0640316 (0.0325829) Neigh time (%) = 0.625663 (0.318373) Comm time (%) = 0.0043242 (0.00220039) Outpt time (%) = 0.000777483 (0.000395627) Other time (%) = 1.38441 (0.704465) Nlocal: 7659 ave 7659 max 7659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.19914e+06 ave 7.19914e+06 max 7.19914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7199138 Ave neighs/atom = 939.958 Ave special neighs/atom = 1.04818 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 = 67.8643 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 12000 195.60705 -810839.89 -816908.41 1237 0 0 0 0 0 0 12100 241.32678 -825317.46 -832764.56 1235 6117 5928 5923 35 6024 37 12200 265.11902 -797942.31 -805751.23 1237 12227 11840 11929 63 11936 63 12300 274.34104 -806928.59 -814652.66 1237 18312 17723 17867 97 17981 97 12400 276.49601 -797007.1 -805606.01 1233 24251 23460 23889 125 23966 129 12500 274.17651 -805764.29 -814684.16 1239 30096 29106 30002 162 29911 160 12600 266.11549 -813788.82 -822704.92 1235 36116 34940 35962 190 35834 192 12700 262.24712 -813819.79 -823009.73 1238 42037 40693 41969 230 41911 229 12800 270.83893 -800375.28 -809514.58 1236 48098 46563 47892 253 47959 254 12900 277.99481 -818043.01 -827158.16 1239 54190 52460 53923 291 53880 289 13000 280.76455 -800329.59 -809386.63 1236 60157 58224 59939 336 59932 337 13100 286.2909 -806198.59 -815143.59 1234 66023 63915 65970 361 65916 364 13200 283.73444 -809133.26 -818099.38 1235 72016 69729 72018 398 71935 400 13300 283.37823 -812944.44 -821956.24 1235 77898 75435 77995 430 78065 432 13400 290.05633 -809736.5 -818777.03 1235 83840 81206 84033 458 84017 460 13500 289.09492 -816420.9 -825504.49 1238 89804 86959 90037 503 90109 502 13600 291.96452 -803683.8 -812839.42 1232 95779 92734 95940 532 96165 537 13700 290.80113 -809967.98 -819241.66 1235 101747 98522 101897 574 102244 576 13800 293.94529 -808898.4 -818211.1 1234 107763 104359 107923 604 108258 607 13900 293.28616 -811890.77 -821321.53 1232 113844 110250 113911 629 114263 634 14000 289.9945 -813102.42 -822563.24 1233 119894 116114 119857 652 120192 656 14100 288.41895 -809220.29 -818760.98 1233 125810 121830 125841 678 126203 682 14200 295.76427 -800427.19 -809885.23 1233 131802 127634 131903 712 132275 716 14300 296.14812 -822180.1 -831630.05 1235 137840 133454 137867 747 138255 749 14400 296.60582 -807389.72 -816787.46 1238 143688 139113 143905 787 144378 786 14500 299.87827 -813524.2 -822882.12 1230 149629 144862 149866 818 150474 825 14600 295.58366 -805348.21 -814611.18 1233 155615 150656 155883 854 156461 858 14700 299.0385 -805466.43 -814705.8 1232 161602 156447 161843 883 162584 888 14800 293.14667 -813936.67 -823282.5 1233 167634 162270 167855 915 168568 919 14900 294.69569 -806992.05 -816188.48 1232 173730 168174 173804 946 174554 951 15000 299.08617 -803848.77 -813238.35 1231 179826 174088 179732 986 180443 992 15100 292.6696 -806909.41 -816409.59 1231 185807 179884 185681 1021 186580 1027 15200 298.50097 -824030.67 -833403.79 1231 191827 185699 191674 1053 192649 1059 15300 295.96793 -814177.94 -823650.72 1230 197751 191433 197746 1091 198648 1098 15400 293.90704 -812755.72 -822218.9 1229 203812 197310 203880 1124 204472 1132 15500 300.78379 -806666.1 -816080.29 1232 209817 203134 209816 1153 210407 1158 15600 299.83242 -812386.13 -821963.41 1226 215776 208880 215700 1177 216388 1188 15700 307.13922 -805550.21 -815062.71 1229 221838 214767 221692 1202 222281 1210 15800 300.43785 -813615.3 -823055.11 1231 227955 220718 227775 1225 228165 1231 15900 298.37762 -806191.89 -815620.51 1230 233925 226503 233758 1253 234250 1260 16000 301.14242 -816292.95 -825677.52 1228 239813 232174 239812 1284 240300 1293 16100 303.30823 -807072.81 -816514.56 1232 245769 237941 245854 1312 246277 1317 16200 300.69097 -827946.13 -837457.7 1229 251805 243792 251853 1337 252323 1345 16300 300.6693 -796021.1 -805484.57 1230 257768 249542 257830 1377 258310 1384 16400 311.71942 -795441.51 -805085.48 1234 263855 255419 263822 1409 264304 1412 16500 307.04608 -807173.13 -816787.43 1233 269883 261267 269934 1442 270219 1446 16600 311.31184 -824653.92 -834135.32 1230 275841 267020 275929 1476 276250 1483 16700 302.31722 -795636.25 -805146.67 1235 281819 272827 281913 1511 282184 1513 16800 304.64899 -808342.19 -817857.59 1226 287831 278636 287920 1541 288115 1552 16900 313.83715 -816063.5 -825659.92 1224 293741 284353 293976 1565 294188 1578 17000 308.83364 -813263.52 -822838.77 1226 299719 290119 300001 1596 300191 1607 17100 309.71712 -791431.68 -801098.76 1222 305592 295804 306022 1624 306210 1639 17200 306.69402 -818488.91 -827960.95 1233 311518 301521 312199 1664 312105 1668 17300 306.71981 -817292.19 -826824.95 1222 317567 307351 318262 1707 318029 1722 17400 306.59034 -789124 -798644.36 1227 323614 313197 324311 1739 323970 1749 17500 300.51252 -826036.49 -835541.97 1228 329705 319108 330273 1774 329975 1783 17600 308.88908 -822419.52 -831888.93 1228 335615 324847 336222 1797 336086 1806 17700 309.15574 -807911.43 -817429.8 1226 341638 330667 342265 1825 342000 1836 17800 309.67652 -793260.03 -802915.2 1229 347618 336469 348385 1856 347855 1864 17900 305.23053 -819301.89 -828796.54 1230 353537 342214 354381 1890 353916 1897 18000 302.12252 -804507.63 -813931.29 1225 359487 347999 360434 1928 359916 1940 18100 307.25635 -807518.09 -817178.01 1226 365449 353786 366466 1958 365968 1969 18200 305.1768 -826889.57 -836439.26 1227 371455 359601 372455 1987 371948 1997 18300 306.17134 -797563.49 -807129.57 1229 377385 365324 378488 2023 377917 2031 18400 302.46672 -806215.04 -815692.78 1227 383346 371076 384528 2049 383939 2059 18500 305.54921 -808579.5 -818179.58 1228 389386 376920 390481 2084 389903 2093 18600 305.43678 -812983.25 -822510.99 1223 395437 382782 396531 2109 395708 2123 18700 312.90694 -816452.88 -826167.59 1229 401445 388597 402516 2145 401746 2153 18800 305.91819 -792793.18 -802314.13 1225 407503 394439 408477 2177 407793 2189 18900 308.21237 -816780.99 -826431.08 1222 413397 400137 414436 2199 413845 2214 19000 307.68133 -814652.2 -824214.25 1226 419232 405793 420413 2225 419933 2236 19100 310.70861 -810866.33 -820375.36 1225 425187 411564 426311 2258 426030 2270 19200 302.85964 -796137.68 -805611.06 1224 431225 417398 432196 2291 432064 2304 19300 310.22056 -823550.64 -833138.53 1220 437159 423159 438215 2314 438101 2331 19400 306.41646 -800620.19 -810158.89 1224 443151 428953 444294 2332 444047 2345 19500 307.69516 -791457.03 -801104.41 1223 449169 434804 450151 2363 450190 2377 19600 309.72006 -831372.57 -841102.67 1220 455148 440601 456157 2393 456213 2410 19700 312.58272 -804413.41 -814027.7 1227 461156 446411 462150 2439 462197 2449 19800 304.39344 -798015.04 -807638.55 1229 467225 452262 468072 2476 468189 2484 19900 309.38656 -809445.06 -819083.6 1222 473294 458151 474141 2505 474133 2520 20000 307.97599 -803102.33 -812692.96 1219 479218 463875 480210 2543 480003 2561 20100 304.3533 -814367.99 -823939.17 1223 485128 469594 486195 2573 486010 2587 20200 303.33667 -810336.84 -819928.85 1221 491088 475368 492276 2609 492011 2625 20300 304.3024 -810219 -819896.78 1219 497181 481271 498308 2639 497971 2657 20400 308.55744 -805884.35 -815557.8 1219 503138 487028 504381 2676 503826 2694 20500 306.07788 -809225.45 -818882.73 1219 509049 492758 510469 2709 509869 2727 20600 310.38056 -803182.48 -812860.72 1219 515049 498566 516423 2746 515945 2764 20700 307.05519 -795007.28 -804631.14 1223 520969 504288 522418 2781 521887 2795 20800 309.78997 -809265.6 -818950.23 1221 526948 510088 528379 2817 527902 2833 20900 309.75988 -828503.86 -838002.7 1219 532943 515878 534446 2841 533872 2859 21000 307.34948 -796770.15 -806243.14 1219 538995 521720 540386 2870 539859 2888 21100 302.94855 -809733.37 -819089.03 1222 544938 527484 546472 2912 545758 2927 21200 302.03174 -818995.47 -828316.91 1221 550829 533214 552505 2943 551804 2959 21300 305.8059 -812553.66 -821918.5 1220 556769 538972 558476 2986 557884 3003 21400 308.73085 -808365.35 -817894.56 1213 562631 544672 564410 3013 564008 3037 21500 304.31348 -809131.45 -818656.86 1214 568694 550506 570414 3040 569983 3063 21600 303.94253 -814953.15 -824559.78 1216 574775 556414 576367 3068 575950 3089 21700 306.40281 -800270.68 -809841.62 1216 580676 562103 582407 3097 582046 3118 21800 310.11124 -810050.56 -819656.01 1217 586646 567888 588429 3135 588133 3155 21900 309.75896 -812801.45 -822438.18 1218 592748 573795 594301 3169 594064 3188 22000 308.28073 -812383.36 -821895.39 1213 598686 579538 600330 3197 600193 3221 Loop time of 3273.18 on 1 procs for 10000 steps with 7587 atoms Pair time (%) = 1941.92 (59.3282) Bond time (%) = 3.51657 (0.107436) Neigh time (%) = 206.748 (6.31643) Comm time (%) = 0.211179 (0.0064518) Outpt time (%) = 0.0401933 (0.00122796) Other time (%) = 1120.75 (34.2403) Nlocal: 7587 ave 7587 max 7587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.14225e+06 ave 7.14225e+06 max 7.14225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7142247 Ave neighs/atom = 941.38 Ave special neighs/atom = 1.03915 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 1214 = # of frozen angles Setting up run ... Memory usage per processor = 68.44 Mbytes Step C_1 TotEng E_pair 22000 471.63774 -814667.26 -821895.39 22100 299.80409 -798195.74 -804157.12 22200 285.56318 -807263.87 -813185.72 22300 294.37225 -828206.57 -834157.03 22400 294.49787 -818388.96 -824326.74 22500 290.38478 -804849.66 -810834.97 22600 294.1395 -808878.79 -814841.25 22700 293.48744 -819082.23 -825071.11 22800 297.54049 -810131.63 -816178.43 22900 295.4674 -803535.25 -809518.22 23000 291.16617 -802535.47 -808516.43 Loop time of 194.278 on 1 procs for 1000 steps with 7587 atoms Pair time (%) = 192.211 (98.936) Bond time (%) = 0.0660536 (0.0339995) Neigh time (%) = 0.618885 (0.318556) Comm time (%) = 0.0046401 (0.00238838) Outpt time (%) = 0.000749588 (0.000385832) Other time (%) = 1.37684 (0.708697) Nlocal: 7587 ave 7587 max 7587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.11936e+06 ave 7.11936e+06 max 7.11936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7119365 Ave neighs/atom = 938.364 Ave special neighs/atom = 1.03915 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 = 67.4935 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 23000 194.0841 -802535.47 -808516.43 1213 0 0 0 0 0 0 23100 239.02327 -817792.16 -825086.63 1210 6117 5936 5923 35 6024 38 23200 257.99646 -814670.74 -822396.4 1214 12227 11852 11929 63 11936 62 23300 274.26511 -793257.1 -801070.13 1214 18312 17732 17867 97 17981 96 23400 273.30074 -811096.78 -819711.06 1211 24251 23467 23889 126 23966 128 23500 270.68928 -810093.82 -818868.38 1216 30096 29120 30002 164 29911 161 23600 264.78541 -812372.9 -821234.81 1212 36116 34938 35962 194 35834 195 23700 264.43681 -811543.28 -820730.27 1211 42037 40649 41969 234 41911 236 23800 279.7058 -809518.99 -818677.06 1214 48098 46522 47892 257 47959 256 23900 282.80393 -814101.46 -823142.05 1216 54190 52408 53923 295 53880 292 24000 284.46512 -805137.65 -814060.65 1214 60157 58157 59939 340 59932 339 24100 277.46564 -816446.03 -825185.28 1208 66023 63840 65970 367 65916 372 24200 281.99659 -822115.53 -830833.75 1210 72016 69647 72018 405 71935 408 24300 284.02522 -794828.04 -803719.76 1212 77898 75347 77995 437 78065 438 24400 289.01002 -808598.6 -817500.75 1214 83840 81090 84033 465 84017 464 24500 291.30901 -810089.9 -819005.36 1216 89804 86846 90037 512 90109 509 24600 291.16216 -807618.95 -816690.28 1211 95779 92633 95940 543 96165 545 24700 293.26543 -804766.08 -813926.07 1213 101747 98420 101897 585 102244 585 24800 291.1599 -802040.96 -811212.75 1209 107763 104252 107923 615 108258 619 24900 289.58257 -808678.87 -817916.75 1206 113844 110151 113911 640 114263 647 25000 286.50806 -807672.7 -817011.1 1206 119894 115992 119857 665 120192 672 25100 297.84104 -817227.12 -826677.78 1208 125810 121712 125841 691 126203 696 25200 295.17917 -808269.42 -817577.7 1210 131802 127521 131903 726 132275 729 25300 292.85137 -803371.44 -812580.9 1208 137840 133378 137867 762 138255 767 25400 300.56477 -806162.24 -815507.2 1214 143688 139009 143905 803 144378 802 25500 292.49648 -812561.33 -821789.36 1206 149629 144731 149866 836 150474 843 25600 296.35556 -804622.25 -813818.43 1208 155615 150530 155883 872 156461 877 25700 297.85975 -809122 -818342.95 1204 161602 156340 161843 902 162584 911 25800 295.18844 -821502.72 -830658.41 1205 167634 162186 167855 934 168568 942 25900 299.31852 -804529.24 -813753.96 1205 173730 168083 173804 964 174554 972 26000 297.11902 -803591.27 -812893.48 1211 179826 173995 179732 1006 180443 1008 26100 302.02048 -789168.19 -798478.97 1206 185807 179772 185681 1041 186580 1048 26200 293.23864 -811977.11 -821427.54 1208 191827 185595 191674 1074 192649 1079 26300 304.41499 -794611.93 -804054.31 1204 197751 191327 197746 1113 198648 1122 26400 299.81163 -814674.14 -824117.23 1204 203812 197178 203880 1147 204472 1156 26500 294.56647 -807758.53 -817104.17 1208 209817 202970 209816 1176 210407 1181 26600 292.39805 -804007.83 -813229.1 1205 215776 208731 215700 1200 216388 1208 26700 299.85336 -820471.58 -829779.63 1202 221838 214609 221692 1225 222281 1236 26800 294.52984 -810515.95 -819732.63 1204 227955 220500 227775 1248 228165 1257 26900 295.24209 -802514.65 -811793.17 1206 233925 226266 233758 1279 234250 1286 27000 298.63704 -819685.97 -829011 1206 239813 231937 239812 1310 240300 1317 27100 305.82861 -801259.28 -810587.89 1208 245769 237711 245854 1338 246277 1343 27200 303.7841 -819049.92 -828531.07 1206 251805 243548 251853 1365 252323 1372 27300 304.21807 -797106.29 -806452.73 1207 257768 249320 257830 1405 258310 1411 27400 306.46659 -806012.47 -815440.64 1207 263855 255222 263822 1437 264304 1443 27500 304.40335 -816161.95 -825562.27 1207 269883 261059 269934 1470 270219 1476 27600 303.78615 -811024.23 -820377.26 1206 275841 266817 275929 1505 276250 1512 27700 304.53997 -805637.37 -815079.33 1210 281819 272591 281913 1541 282184 1544 27800 308.58924 -817866.02 -827381.03 1201 287831 278403 287920 1571 288115 1583 27900 309.80668 -806722.96 -816213.12 1201 293741 284116 293976 1596 294188 1608 28000 308.65339 -805584.34 -815016.61 1202 299719 289894 300001 1627 300191 1638 28100 308.7023 -812085.26 -821452.61 1200 305592 295598 306022 1656 306210 1669 28200 301.25696 -808456.49 -817872.68 1210 311518 301345 312199 1696 312105 1699 28300 305.95971 -798884.5 -808380.03 1198 317567 307186 318262 1742 318029 1757 28400 311.47937 -807305.98 -816818.24 1202 323614 313027 324311 1775 323970 1786 28500 304.7707 -803799.74 -813347.74 1204 329705 318925 330273 1811 329975 1820 28600 309.51636 -812294.52 -821810.15 1202 335615 324656 336222 1837 336086 1848 28700 308.40309 -801649.34 -811066.15 1201 341638 330505 342265 1865 342000 1877 28800 309.45812 -811219.74 -820817.12 1204 347618 336295 348385 1897 347855 1906 28900 301.29607 -812475.38 -821976.09 1202 353537 342025 354381 1934 353916 1945 29000 310.67692 -806811.03 -816293.37 1199 359487 347806 360434 1973 359916 1987 29100 305.71411 -815446.31 -824896.33 1202 365449 353577 366466 2003 365968 2014 29200 306.87374 -799248.11 -808677.97 1201 371455 359399 372455 2034 371948 2046 29300 309.81415 -808043.15 -817473.99 1202 377385 365123 378488 2071 377917 2082 29400 310.97504 -825719.74 -835110.41 1200 383346 370910 384528 2097 383939 2110 29500 314.30443 -803628.95 -813112.06 1203 389386 376740 390481 2132 389903 2142 29600 316.42661 -799788.64 -809252.76 1197 395437 382603 396531 2158 395708 2174 29700 306.71049 -817019.05 -826408.14 1204 401445 388387 402516 2194 401746 2203 29800 299.26529 -799062.41 -808418.85 1199 407503 394241 408477 2227 407793 2241 29900 305.0874 -814726.09 -824141.9 1199 413397 399948 414436 2249 413845 2263 30000 314.28996 -802602.8 -812168.87 1200 419232 405600 420413 2278 419933 2291 30100 313.44629 -812306.54 -821839.45 1200 425187 411371 426311 2312 426030 2325 30200 309.41736 -805066.94 -814499.52 1200 431225 417208 432196 2345 432064 2358 30300 310.14001 -819171.11 -828606.79 1198 437159 422965 438215 2370 438101 2385 30400 306.50654 -804123.69 -813458.91 1197 443151 428770 444294 2387 444047 2403 30500 306.24135 -800199.65 -809656.73 1199 449169 434610 450151 2418 450190 2432 30600 307.42593 -825450.95 -834887.3 1195 455148 440404 456157 2449 456213 2467 30700 305.66475 -805674.04 -815087.65 1203 461156 446221 462150 2495 462197 2505 30800 308.13739 -804104.7 -813497.5 1203 467225 452089 468072 2531 468189 2541 30900 308.47342 -813561.42 -823023.82 1195 473294 457949 474141 2560 474133 2578 31000 309.92909 -813515.36 -822961.17 1194 479218 463674 480210 2599 480003 2618 31100 306.30179 -809448.07 -818799.91 1199 485128 469414 486195 2629 486010 2643 31200 306.18567 -800783.14 -810203.8 1199 491088 475191 492276 2666 492011 2680 31300 306.20103 -822866.9 -832259.95 1195 497181 481102 498308 2696 497971 2714 31400 308.01416 -804793.89 -814181.51 1197 503138 486898 504381 2733 503826 2749 31500 299.24362 -813739.95 -823121.79 1200 509049 492650 510469 2768 509869 2781 31600 310.8185 -798576.77 -808064.82 1197 515049 498460 516423 2806 515945 2822 31700 304.43256 -805824.35 -815151.03 1199 520969 504180 522418 2841 521887 2855 31800 299.57282 -799748.46 -809128.37 1201 526948 509981 528379 2878 527902 2890 31900 304.77029 -814095.68 -823439.87 1197 532943 515770 534446 2902 533872 2918 32000 303.52257 -814651.33 -823943.82 1198 538995 521615 540386 2933 539859 2948 32100 301.44077 -794844.68 -804276.98 1202 544938 527362 546472 2975 545758 2986 32200 308.07337 -823055.04 -832484.19 1201 550829 533070 552505 3006 551804 3018 32300 308.01214 -801662.81 -811101.09 1200 556769 538821 558476 3051 557884 3064 32400 309.52677 -802962.36 -812401.91 1195 562631 544486 564410 3079 564008 3097 32500 311.04789 -801139.17 -810528.1 1196 568694 550314 570414 3106 569983 3123 32600 306.42914 -807983.25 -817411.73 1198 574775 556191 576367 3134 575950 3149 32700 306.95548 -827261.01 -836668.51 1198 580676 561887 582407 3163 582046 3178 32800 304.64064 -796160.82 -805626.98 1198 586646 567681 588429 3202 588133 3217 32900 300.24176 -817243.86 -826676.56 1202 592748 573571 594301 3237 594064 3248 33000 305.49 -803747.13 -813308.76 1196 598686 579323 600330 3266 600193 3283 Loop time of 3249.65 on 1 procs for 10000 steps with 7536 atoms Pair time (%) = 1926.38 (59.2797) Bond time (%) = 3.53964 (0.108924) Neigh time (%) = 205.21 (6.31484) Comm time (%) = 0.211805 (0.00651777) Outpt time (%) = 0.0396249 (0.00121936) Other time (%) = 1114.27 (34.2888) Nlocal: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.08683e+06 ave 7.08683e+06 max 7.08683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7086826 Ave neighs/atom = 940.396 Ave special neighs/atom = 1.03264 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 1197 = # of frozen angles Setting up run ... Memory usage per processor = 68.0585 Mbytes Step C_1 TotEng E_pair 33000 464.81499 -806023.1 -813308.76 33100 314.32916 -804964.58 -811049.99 33200 297.7602 -805469.24 -811387.64 33300 296.56358 -814471.39 -820443.26 33400 295.89281 -823284.29 -829255.29 33500 298.13177 -811018.85 -817026.28 33600 300.96505 -798014.74 -804020.17 33700 298.53095 -816812.24 -822840.4 33800 303.48709 -799617.58 -805624.16 33900 304.91235 -818299.57 -824312.21 34000 301.50193 -812349.9 -818257.79 Loop time of 193.314 on 1 procs for 1000 steps with 7536 atoms Pair time (%) = 191.273 (98.9444) Bond time (%) = 0.0663669 (0.0343312) Neigh time (%) = 0.605553 (0.313249) Comm time (%) = 0.00468659 (0.00242435) Outpt time (%) = 0.000766754 (0.000396637) Other time (%) = 1.36328 (0.705218) Nlocal: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.05611e+06 ave 7.05611e+06 max 7.05611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7056108 Ave neighs/atom = 936.32 Ave special neighs/atom = 1.03264 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 = 66.7306 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 34000 200.97327 -812349.9 -818257.79 1196 0 0 0 0 0 0 34100 247.47479 -808659.21 -815985.02 1193 6117 5939 5923 35 6024 38 34200 262.07809 -819400.83 -827115.77 1198 12227 11831 11929 65 11936 63 34300 278.59639 -790783.72 -798393.85 1197 18312 17716 17867 99 17981 98 34400 281.90721 -819112.61 -827634.75 1193 24251 23446 23889 128 23966 131 34500 274.67153 -800447.19 -809134.8 1196 30096 29097 30002 167 29911 167 34600 274.40508 -812361.18 -821172.36 1194 36116 34918 35962 198 35834 200 34700 273.25008 -813710.42 -822937.89 1194 42037 40651 41969 238 41911 240 34800 278.39074 -817573.35 -826514.63 1193 48098 46516 47892 261 47959 264 34900 279.57368 -815735.15 -824665.2 1197 54190 52425 53923 299 53880 298 35000 291.37016 -801081.96 -810109.13 1196 60157 58202 59939 344 59932 344 35100 285.80263 -815192.42 -824070.81 1192 66023 63874 65970 372 65916 376 35200 288.87264 -818796.48 -827536.05 1195 72016 69677 72018 412 71935 413 35300 288.04339 -801155.41 -809931.75 1193 77898 75371 77995 443 78065 446 35400 290.80477 -806284.53 -815020.69 1195 83840 81122 84033 471 84017 472 35500 291.60014 -808741.19 -817547.02 1198 89804 86900 90037 518 90109 516 35600 294.95883 -826875.85 -835800.14 1192 95779 92680 95940 549 96165 553 35700 291.53172 -790821.21 -799769.25 1194 101747 98471 101897 592 102244 594 35800 298.25498 -809066.07 -818132.08 1193 107763 104310 107923 622 108258 625 35900 301.0251 -822705.3 -831979.7 1189 113844 110204 113911 647 114263 654 36000 299.76654 -802465.72 -811719.97 1188 119894 116047 119857 672 120192 680 36100 295.59652 -790717.46 -800032.5 1190 125810 121779 125841 698 126203 704 36200 292.21335 -816134.4 -825354.16 1193 131802 127606 131903 733 132275 736 36300 291.56253 -810274.29 -819516.03 1194 137840 133459 137867 769 138255 771 36400 292.89275 -806845.36 -816022.41 1195 143688 139115 143905 810 144378 811 36500 292.12793 -805982.62 -815161.01 1187 149629 144834 149866 843 150474 852 36600 296.93539 -803244.11 -812397.5 1191 155615 150627 155883 879 156461 884 36700 294.10893 -820130.73 -829325.19 1189 161602 156440 161843 909 162584 916 36800 300.45422 -806896.9 -816036.95 1194 167634 162280 167855 943 168568 945 36900 297.5912 -800476.26 -809585.74 1190 173730 168174 173804 973 174554 979 37000 301.5697 -814296.47 -823460.92 1191 179826 174080 179732 1014 180443 1019 37100 296.82641 -814194.75 -823454.81 1185 185807 179877 185681 1049 186580 1060 37200 291.44716 -819895 -829090.67 1187 191827 185704 191674 1083 192649 1092 37300 299.861 -798832.04 -808123.67 1186 197751 191432 197746 1122 198648 1132 37400 296.53682 -794956.97 -804221.58 1188 203812 197282 203880 1158 204472 1166 37500 300.15028 -821386.33 -830587.12 1188 209817 203093 209816 1188 210407 1196 37600 299.03479 -803719.47 -812860.62 1186 215776 208856 215700 1212 216388 1222 37700 300.30726 -808387.79 -817531.34 1188 221838 214720 221692 1237 222281 1245 37800 297.01244 -804025.4 -813188.83 1186 227955 220634 227775 1260 228165 1270 37900 298.69542 -804674.11 -813917.86 1186 233925 226425 233758 1291 234250 1301 38000 304.16315 -806602.01 -815930.43 1186 239813 232132 239812 1324 240300 1334 38100 304.02076 -810080.44 -819323.78 1192 245769 237886 245854 1353 246277 1357 38200 301.2351 -809470.7 -818748.55 1189 251805 243714 251853 1380 252323 1387 38300 301.80955 -810429.48 -819754.68 1188 257768 249486 257830 1420 258310 1428 38400 308.45193 -805372.32 -814751.95 1187 263855 255382 263822 1453 264304 1462 38500 310.55552 -811107.45 -820419.95 1189 269883 261191 269934 1486 270219 1493 38600 302.39657 -816202.42 -825444.46 1186 275841 266956 275929 1522 276250 1532 38700 307.43619 -814104.77 -823432.76 1194 281819 272746 281913 1558 282184 1560 38800 301.62622 -805881.88 -815134.3 1181 287831 278567 287920 1589 288115 1604 38900 303.76886 -807209.98 -816530.11 1180 293741 284285 293976 1617 294188 1633 39000 299.22576 -802727.98 -811964.49 1182 299719 290061 300001 1648 300191 1662 39100 306.38366 -803258.7 -812479.29 1182 305592 295749 306022 1677 306210 1691 39200 302.58868 -807778.33 -817073.85 1185 311518 301489 312199 1717 312105 1728 39300 301.49446 -806800.4 -816053.08 1180 317567 307327 318262 1767 318029 1783 39400 310.77221 -811854.2 -821203.36 1182 323614 313176 324311 1800 323970 1814 39500 299.90881 -809796.04 -819002.56 1187 329705 319079 330273 1836 329975 1845 39600 303.68428 -819995.86 -829303.67 1185 335615 324808 336222 1863 336086 1874 39700 308.88481 -803563.03 -812881.07 1182 341638 330648 342265 1893 342000 1907 39800 306.72117 -807457.15 -816772.89 1185 347618 336449 348385 1926 347855 1937 39900 307.23673 -808464.57 -817761.45 1186 353537 342172 354381 1964 353916 1974 40000 301.55573 -806904.89 -816161.07 1181 359487 347951 360434 2003 359916 2018 40100 303.29806 -810619.87 -819944.03 1183 365449 353715 366466 2034 365968 2047 40200 303.7925 -807481.49 -816747.86 1182 371455 359551 372455 2067 371948 2081 40300 307.03739 -816148.2 -825542.78 1184 377385 365301 378488 2104 377917 2116 40400 304.13319 -800689.05 -810063.35 1183 383346 371056 384528 2131 383939 2144 40500 303.19311 -808381.45 -817749.91 1184 389386 376892 390481 2166 389903 2178 40600 304.34822 -822850.57 -832197.98 1177 395437 382756 396531 2192 395708 2211 40700 305.72169 -805136.27 -814594.44 1184 401445 388590 402516 2229 401746 2241 40800 306.62571 -803491.42 -812849.42 1180 407503 394445 408477 2261 407793 2277 40900 310.55527 -802637.29 -812102.47 1179 413397 400153 414436 2283 413845 2300 41000 311.36213 -820507.17 -829944.39 1181 419232 405809 420413 2311 419933 2326 41100 309.64137 -791236.46 -800601.9 1181 425187 411578 426311 2345 426030 2360 41200 304.39266 -805425.08 -814864.93 1181 431225 417392 432196 2379 432064 2394 41300 312.10602 -817422.04 -826838.04 1179 437159 423154 438215 2407 438101 2424 41400 307.06568 -812876.96 -822255.31 1181 443151 428945 444294 2425 444047 2440 41500 306.39197 -817043.14 -826445.22 1180 449169 434773 450151 2455 450190 2471 41600 305.61542 -793818.38 -803181.81 1177 455148 440567 456157 2486 456213 2505 41700 312.66183 -825021.79 -834447.04 1183 461156 446387 462150 2532 462197 2545 41800 313.79735 -799707.68 -809161.01 1187 467225 452243 468072 2568 468189 2577 41900 309.85142 -809508.73 -818917.15 1180 473294 458117 474141 2598 474133 2614 42000 314.35516 -813405.4 -822815.74 1179 479218 463866 480210 2638 480003 2655 42100 313.53205 -799696.83 -809197.84 1180 485128 469585 486195 2668 486010 2684 42200 307.4359 -817774.88 -827128.86 1180 491088 475338 492276 2705 492011 2721 42300 307.43311 -799485.75 -808902.97 1178 497181 481220 498308 2736 497971 2754 42400 308.91306 -810231.66 -819678.42 1178 503138 487001 504381 2774 503826 2792 42500 311.50206 -807389.52 -816770.03 1182 509049 492722 510469 2809 509869 2823 42600 305.42756 -809056.19 -818473.48 1179 515049 498506 516423 2848 515945 2865 42700 310.13804 -800876.99 -810302.77 1181 520969 504224 522418 2883 521887 2898 42800 307.91375 -817646.27 -827002.53 1182 526948 510005 528379 2921 527902 2935 42900 309.37846 -807727.67 -817157.57 1182 532943 515802 534446 2945 533872 2959 43000 301.61165 -815004.55 -824327.62 1183 538995 521647 540386 2979 539859 2992 43100 303.49423 -817950.82 -827399.43 1186 544938 527379 546472 3021 545758 3031 43200 307.28501 -799332.56 -808597.5 1185 550829 533092 552505 3052 551804 3063 43300 303.06657 -815555.79 -824976.29 1182 556769 538829 558476 3098 557884 3112 43400 306.82766 -800154.61 -809536.44 1178 562631 544528 564410 3126 564008 3144 43500 304.36649 -818445.2 -827697.43 1177 568694 550361 570414 3153 569983 3172 43600 307.17344 -806445.19 -815852.38 1178 574775 556245 576367 3181 575950 3199 43700 307.89693 -806208.93 -815560.17 1183 580676 561942 582407 3211 582046 3224 43800 306.84097 -818203.12 -827519.88 1181 586646 567740 588429 3250 588133 3265 43900 310.18409 -814234.86 -823635.6 1185 592748 573648 594301 3285 594064 3296 44000 313.66325 -815422.55 -824800.21 1179 598686 579368 600330 3315 600193 3332 Loop time of 3227.84 on 1 procs for 10000 steps with 7485 atoms Pair time (%) = 1913.11 (59.269) Bond time (%) = 3.45427 (0.107015) Neigh time (%) = 203.228 (6.29611) Comm time (%) = 0.209515 (0.00649086) Outpt time (%) = 0.0395584 (0.00122554) Other time (%) = 1107.8 (34.3201) Nlocal: 7485 ave 7485 max 7485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.02793e+06 ave 7.02793e+06 max 7.02793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7027932 Ave neighs/atom = 938.935 Ave special neighs/atom = 1.02605 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 1180 = # of frozen angles Setting up run ... Memory usage per processor = 67.677 Mbytes Step C_1 TotEng E_pair 44000 477.34836 -817593.2 -824800.21 44100 310.53403 -797368.06 -803354.9 44200 303.31999 -804169.79 -810164.78 44300 291.74126 -819647.39 -825486.14 44400 292.73002 -818953.44 -824810.78 44500 295.15447 -815626.79 -821577.11 44600 298.43656 -805485.78 -811391.44 44700 294.70124 -804532.43 -810419.22 44800 303.59599 -827651.52 -833702.1 44900 305.36866 -790484.16 -796449.81 45000 293.3717 -817966.89 -823909.33 Loop time of 192.859 on 1 procs for 1000 steps with 7485 atoms Pair time (%) = 190.761 (98.9121) Bond time (%) = 0.0741827 (0.0384647) Neigh time (%) = 0.609408 (0.315986) Comm time (%) = 0.00471282 (0.00244366) Outpt time (%) = 0.0164118 (0.00850971) Other time (%) = 1.39345 (0.722524) Nlocal: 7485 ave 7485 max 7485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7.01688e+06 ave 7.01688e+06 max 7.01688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7016882 Ave neighs/atom = 937.459 Ave special neighs/atom = 1.02605 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 = 66.3491 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 45000 195.55348 -817966.89 -823909.33 1179 0 0 0 0 0 0 45100 244.32631 -820149.36 -827403.61 1175 6117 5926 5923 37 6024 41 45200 258.3476 -812268.71 -819905.31 1181 12227 11851 11929 67 11936 65 45300 273.95252 -799348.69 -806906.7 1180 18312 17754 17867 101 17981 100 45400 277.81846 -804390.98 -812786.95 1175 24251 23499 23889 130 23966 134 45500 281.99046 -808930.77 -817714.86 1178 30096 29155 30002 169 29911 170 45600 270.2264 -812724.05 -821459.31 1175 36116 34994 35962 201 35834 205 45700 261.8023 -808360.44 -817339.19 1176 42037 40725 41969 243 41911 246 45800 276.97076 -809963.92 -818971.99 1175 48098 46591 47892 266 47959 270 45900 282.02026 -813613.85 -822521.94 1174 54190 52475 53923 304 53880 309 46000 282.12767 -794491.29 -803445.41 1174 60157 58226 59939 350 59932 355 46100 284.10678 -812648.22 -821376.24 1172 66023 63912 65970 378 65916 385 46200 284.84459 -812532.58 -821344.1 1174 72016 69712 72018 418 71935 423 46300 278.88931 -816396.11 -825132.28 1173 77898 75408 77995 449 78065 455 46400 290.21685 -796893.04 -805689.62 1172 83840 81182 84033 477 84017 484 46500 299.15451 -804892.52 -813750.85 1175 89804 86959 90037 527 90109 531 46600 293.26284 -809136.46 -818062.23 1172 95779 92749 95940 559 96165 566 46700 292.28222 -808223.89 -817122.92 1174 101747 98543 101897 603 102244 608 46800 299.67969 -816337.92 -825453.08 1170 107763 104380 107923 633 108258 642 46900 299.45771 -806695.97 -815979.13 1172 113844 110265 113911 659 114263 666 47000 296.55385 -799588.21 -808802.27 1171 119894 116105 119857 685 120192 693 47100 298.16598 -804649.85 -813932.34 1172 125810 121812 125841 711 126203 718 47200 295.46402 -814597.12 -823790.2 1177 131802 127642 131903 747 132275 749 47300 292.7432 -799323.5 -808504.35 1174 137840 133479 137867 785 138255 790 47400 295.42779 -818841.48 -828020.62 1178 143688 139151 143905 826 144378 827 47500 293.22084 -814016.87 -823176.82 1169 149629 144884 149866 858 150474 868 47600 298.58589 -806862.86 -816014.66 1169 155615 150712 155883 894 156461 904 47700 299.94714 -805935.97 -815055.58 1169 161602 156513 161843 924 162584 934 47800 295.82964 -809598.81 -818675.44 1174 167634 162349 167855 959 168568 964 47900 299.37514 -818847.45 -827975.75 1172 173730 168224 173804 990 174554 997 48000 294.83876 -809261.01 -818349.05 1172 179826 174132 179732 1032 180443 1039 48100 302.38336 -805282 -814477.03 1170 185807 179919 185681 1069 186580 1078 48200 300.94267 -808732.35 -817998.23 1169 191827 185755 191674 1103 192649 1113 48300 301.33502 -810143.96 -819349.65 1168 197751 191480 197746 1143 198648 1154 48400 299.85604 -796033.86 -805254.11 1169 203812 197357 203880 1181 204472 1191 48500 305.27762 -817093.33 -826402.15 1171 209817 203174 209816 1211 210407 1219 48600 302.96255 -806453.09 -815626.71 1166 215776 208919 215700 1235 216388 1248 48700 310.74284 -799951.9 -809247.59 1166 221838 214798 221692 1260 222281 1273 48800 297.36004 -810490.6 -819635.56 1169 227955 220716 227775 1284 228165 1294 48900 300.35979 -808928.74 -817997.19 1168 233925 226471 233758 1317 234250 1328 49000 301.8576 -810917.62 -820156.26 1168 239813 232164 239812 1350 240300 1361 49100 308.99697 -807406.63 -816752.49 1171 245769 237925 245854 1379 246277 1387 49200 309.87776 -808260.75 -817574.71 1171 251805 243767 251853 1407 252323 1415 49300 309.19489 -808953.18 -818175.87 1169 257768 249548 257830 1448 258310 1458 49400 308.95532 -806965.25 -816261.69 1172 263855 255432 263822 1481 264304 1488 49500 302.0483 -808083.72 -817263.5 1169 269883 261265 269934 1514 270219 1524 49600 303.55552 -804182.96 -813512.75 1168 275841 267048 275929 1550 276250 1561 49700 305.08662 -802124.02 -811387.93 1176 281819 272819 281913 1586 282184 1589 49800 308.97536 -807788.25 -817081.27 1163 287831 278648 287920 1616 288115 1632 49900 311.00515 -804795.68 -814107.31 1165 293741 284345 293976 1643 294188 1657 50000 305.89897 -813134.19 -822303.37 1165 299719 290132 300001 1674 300191 1688 50100 309.60722 -805761.82 -815033.28 1160 305592 295829 306022 1703 306210 1722 50200 310.78195 -802883.55 -812191.21 1168 311518 301549 312199 1743 312105 1754 50300 304.17242 -810898.94 -820128.93 1159 317567 307411 318262 1793 318029 1813 50400 305.10911 -802722.88 -811925.08 1162 323614 313269 324311 1826 323970 1843 50500 314.35379 -817044.44 -826299.48 1168 329705 319169 330273 1864 329975 1875 50600 309.76256 -807724.95 -817016.65 1166 335615 324884 336222 1891 336086 1904 50700 308.46051 -809391.47 -818800.66 1165 341638 330748 342265 1921 342000 1935 50800 303.6429 -802506.71 -811806.29 1163 347618 336527 348385 1955 347855 1971 50900 300.76405 -812458.64 -821780.68 1167 353537 342260 354381 1994 353916 2006 51000 310.58047 -804274.62 -813666.01 1161 359487 348032 360434 2033 359916 2051 51100 310.11214 -806164.18 -815433.8 1162 365449 353820 366466 2064 365968 2081 51200 311.52878 -814179.1 -823600.01 1164 371455 359636 372455 2097 371948 2112 51300 312.06041 -788572.57 -797876.6 1166 377385 365374 378488 2134 377917 2147 51400 306.18791 -818369.53 -827602.44 1165 383346 371133 384528 2161 383939 2175 51500 307.77822 -803514.27 -812808.82 1166 389386 376962 390481 2198 389903 2211 51600 307.54651 -814655.14 -823845.16 1160 395437 382828 396531 2224 395708 2243 51700 312.62562 -798396.68 -807746.69 1161 401445 388641 402516 2261 401746 2279 51800 310.63555 -816159.75 -825435.98 1158 407503 394495 408477 2294 407793 2315 51900 313.01069 -813543.31 -822843.99 1159 413397 400210 414436 2316 413845 2336 52000 307.98672 -801960.21 -811325.47 1163 419232 405875 420413 2345 419933 2361 52100 311.20384 -802237.82 -811486.9 1161 425187 411647 426311 2379 426030 2397 52200 310.48026 -807729.09 -817087.44 1162 431225 417497 432196 2413 432064 2430 52300 313.01967 -804880.86 -814157.26 1161 437159 423250 438215 2442 438101 2460 52400 317.25034 -809985.16 -819328.41 1160 443151 429051 444294 2460 444047 2479 52500 312.65993 -805750.96 -815103.47 1161 449169 434866 450151 2492 450190 2510 52600 312.25681 -797263.71 -806650.68 1158 455148 440656 456157 2523 456213 2544 52700 310.85221 -818050.22 -827455.75 1164 461156 446468 462150 2570 462197 2585 52800 304.05131 -808550.43 -817936.2 1167 467225 452331 468072 2606 468189 2618 52900 304.8976 -814911.29 -824252.97 1161 473294 458217 474141 2637 474133 2655 53000 309.24134 -804050.98 -813438.69 1158 479218 463918 480210 2677 480003 2698 53100 312.68024 -802851.95 -812153.27 1162 485128 469618 486195 2708 486010 2725 53200 310.62722 -801863.04 -811214.44 1161 491088 475391 492276 2746 492011 2764 53300 306.66042 -804450.13 -813804.98 1156 497181 481282 498308 2777 497971 2800 53400 313.67345 -811959.45 -821328.32 1158 503138 487041 504381 2815 503826 2836 53500 312.36393 -802833.07 -812197.67 1161 509049 492767 510469 2850 509869 2868 53600 307.39157 -807835.25 -817127.54 1157 515049 498568 516423 2889 515945 2911 53700 312.89689 -814250.93 -823571.39 1161 520969 504307 522418 2924 521887 2942 53800 307.18483 -797884.68 -807210.93 1161 526948 510084 528379 2961 527902 2979 53900 308.86485 -804949.08 -814221.15 1161 532943 515866 534446 2986 533872 3004 54000 310.73218 -824346.97 -833691.54 1160 538995 521710 540386 3020 539859 3039 54100 313.72243 -807194.46 -816616.38 1163 544938 527466 546472 3064 545758 3080 54200 312.95778 -802130.19 -811438.86 1162 550829 533156 552505 3097 551804 3114 54300 307.06472 -810190.28 -819494.41 1162 556769 538906 558476 3143 557884 3160 54400 309.411 -811097.44 -820402.48 1156 562631 544584 564410 3171 564008 3194 54500 306.5294 -821519.47 -830829.67 1157 568694 550446 570414 3200 569983 3222 54600 308.58723 -800490.95 -809819.66 1158 574775 556325 576367 3230 575950 3251 54700 306.73745 -810955.47 -820286.03 1162 580676 562021 582407 3261 582046 3278 54800 306.16714 -808066.39 -817357.47 1160 586646 567822 588429 3301 588133 3320 54900 305.13422 -804448.64 -813711 1165 592748 573739 594301 3338 594064 3352 55000 313.01577 -809324.14 -818691.09 1157 598686 579465 600330 3368 600193 3390 Loop time of 3211.24 on 1 procs for 10000 steps with 7419 atoms Pair time (%) = 1902.27 (59.2378) Bond time (%) = 3.43285 (0.106901) Neigh time (%) = 201.691 (6.28078) Comm time (%) = 0.20881 (0.00650249) Outpt time (%) = 0.0387752 (0.00120748) Other time (%) = 1103.6 (34.3668) Nlocal: 7419 ave 7419 max 7419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.96954e+06 ave 6.96954e+06 max 6.96954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6969540 Ave neighs/atom = 939.418 Ave special neighs/atom = 1.01739 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 1158 = # of frozen angles Setting up run ... Memory usage per processor = 66.9338 Mbytes Step C_1 TotEng E_pair 55000 478.52303 -811530.92 -818691.09 55100 304.00578 -797413.69 -803392.84 55200 296.66362 -806622.05 -812493.49 55300 293.96098 -818381.57 -824282.65 55400 286.34863 -812147.88 -817972.66 55500 288.98029 -805745.6 -811596.89 55600 295.61137 -805417.03 -811288.92 55700 298.46487 -811686.06 -817612.01 55800 293.48886 -817217.89 -823133.92 55900 298.82943 -797191.64 -803089.43 56000 293.95729 -816172.49 -822099.66 Loop time of 190.458 on 1 procs for 1000 steps with 7419 atoms Pair time (%) = 188.65 (99.0509) Bond time (%) = 0.0642855 (0.0337531) Neigh time (%) = 0.397071 (0.208482) Comm time (%) = 0.00404143 (0.00212195) Outpt time (%) = 0.000740767 (0.000388939) Other time (%) = 1.34156 (0.704387) Nlocal: 7419 ave 7419 max 7419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.94977e+06 ave 6.94977e+06 max 6.94977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6949768 Ave neighs/atom = 936.753 Ave special neighs/atom = 1.01739 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 = 65.9873 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 56000 195.94329 -816172.49 -822099.66 1157 0 0 0 0 0 0 56100 249.4741 -817737.05 -824927.07 1155 6117 5932 5923 39 6024 41 56200 269.08477 -803850.4 -811431.77 1159 12227 11859 11929 69 11936 67 56300 274.59893 -808169.84 -815745.11 1159 18312 17756 17867 103 17981 101 56400 280.34465 -799111.91 -807434.59 1154 24251 23500 23889 133 23966 136 56500 279.95166 -813113.92 -821742.89 1160 30096 29156 30002 174 29911 171 56600 269.26822 -800143.83 -808899.65 1160 36116 34978 35962 206 35834 203 56700 269.1726 -814456.65 -823290.03 1158 42037 40706 41969 247 41911 246 56800 278.62938 -820829.63 -829755.8 1158 48098 46587 47892 271 47959 270 56900 287.08158 -796750.87 -805612.11 1160 54190 52463 53923 309 53880 306 57000 288.26158 -805636.42 -814500.94 1158 60157 58200 59939 354 59932 353 57100 289.66631 -822501.03 -831277 1157 66023 63885 65970 383 65916 383 57200 288.91877 -803327.71 -812011.15 1159 72016 69691 72018 423 71935 421 57300 288.74337 -797348.16 -805975.59 1160 77898 75384 77995 455 78065 452 57400 292.38794 -813403.98 -822028.69 1160 83840 81140 84033 483 84017 480 57500 296.31805 -821558.64 -830362.4 1165 89804 86912 90037 534 90109 526 57600 287.89633 -818495.97 -827378.33 1154 95779 92685 95940 566 96165 569 57700 297.01553 -785319.86 -794355.48 1159 101747 98505 101897 610 102244 608 57800 288.83488 -818201.58 -827261.26 1154 107763 104340 107923 640 108258 643 57900 294.40491 -803111.17 -812167.81 1152 113844 110211 113911 667 114263 672 58000 295.68593 -814843.35 -823842.27 1154 119894 116048 119857 693 120192 696 58100 294.14355 -805158.77 -814198.03 1155 125810 121771 125841 720 126203 722 58200 295.42288 -810945.58 -820022.43 1157 131802 127568 131903 756 132275 756 58300 300.25643 -812591.43 -821770.65 1156 137840 133403 137867 794 138255 795 58400 294.3091 -805473.93 -814508.34 1158 143688 139073 143905 837 144378 836 58500 298.33105 -809302.61 -818372.28 1151 149629 144838 149866 869 150474 875 58600 298.1367 -796702.13 -805819.93 1154 155615 150640 155883 906 156461 909 58700 300.93844 -823853.55 -832870.44 1151 161602 156435 161843 936 162584 942 58800 300.09747 -806885.09 -815965.23 1155 167634 162266 167855 972 168568 974 58900 302.27147 -804513.48 -813589.54 1156 173730 168189 173804 1003 174554 1004 59000 302.574 -815045.17 -824164.68 1159 179826 174106 179732 1047 180443 1045 59100 296.52115 -804276.57 -813350.67 1154 185807 179891 185681 1084 186580 1087 59200 298.53832 -797356.32 -806498.34 1154 191827 185730 191674 1119 192649 1122 59300 301.02572 -813828.26 -822902.48 1152 197751 191465 197746 1159 198648 1164 59400 302.68163 -813462.29 -822566.38 1151 203812 197329 203880 1197 204472 1203 59500 302.18978 -799283.6 -808297.02 1155 209817 203138 209816 1227 210407 1229 59600 301.90731 -807349.15 -816524.52 1151 215776 208896 215700 1251 216388 1257 59700 306.48251 -822343.42 -831450.32 1154 221838 214770 221692 1277 222281 1280 59800 312.45002 -802340.18 -811505.26 1152 227955 220684 227775 1300 228165 1305 59900 301.81405 -794734.12 -803841.82 1151 233925 226472 233758 1333 234250 1339 60000 304.23928 -816287.66 -825420.56 1153 239813 232163 239812 1368 240300 1372 60100 303.80141 -814230.86 -823325.74 1154 245769 237914 245854 1398 246277 1401 60200 300.87257 -805665.99 -814830.54 1155 251805 243743 251853 1426 252323 1428 60300 302.43084 -792806.48 -801912.53 1152 257768 249538 257830 1467 258310 1472 60400 307.10128 -808244.49 -817398.77 1153 263855 255420 263822 1502 264304 1506 60500 303.14372 -816494.09 -825617.09 1155 269883 261249 269934 1538 270219 1540 60600 303.55218 -805284.44 -814453.01 1151 275841 267013 275929 1574 276250 1580 60700 304.76008 -805521.55 -814727.9 1159 281819 272789 281913 1610 282184 1608 60800 297.56376 -809094.51 -818176.1 1147 287831 278628 287920 1641 288115 1651 60900 302.82019 -806100.64 -815244.17 1146 293741 284323 293976 1668 294188 1679 61000 304.89972 -802331.27 -811526.54 1148 299719 290102 300001 1699 300191 1708 61100 302.08916 -803486.79 -812555.07 1147 305592 295795 306022 1728 306210 1738 61200 306.79681 -813806.9 -822973.06 1154 311518 301510 312199 1768 312105 1771 61300 305.85691 -834188.91 -843355.34 1146 317567 307373 318262 1818 318029 1829 61400 306.96807 -785967.19 -795195.3 1149 323614 313234 324311 1852 323970 1860 61500 306.05385 -802129.24 -811394.88 1153 329705 319136 330273 1890 329975 1894 61600 307.23453 -816503.14 -825768.28 1151 335615 324849 336222 1918 336086 1924 61700 303.21793 -816072.92 -825244.53 1147 341638 330694 342265 1948 342000 1958 61800 303.64042 -806533.64 -815775.44 1151 347618 336482 348385 1982 347855 1988 61900 303.99619 -805951.27 -815152.09 1152 353537 342220 354381 2021 353916 2026 62000 309.32145 -829959.76 -839179.97 1144 359487 347973 360434 2060 359916 2073 62100 306.93689 -792355.93 -801587.88 1149 365449 353732 366466 2091 365968 2099 62200 310.69971 -816158.5 -825365.28 1147 371455 359565 372455 2125 371948 2135 62300 309.95378 -798108.15 -807361.19 1148 377385 365295 378488 2162 377917 2171 62400 312.85585 -827764.76 -836934.89 1147 383346 371052 384528 2189 383939 2199 62500 309.30675 -801319.63 -810549.85 1150 389386 376904 390481 2226 389903 2233 62600 309.85889 -806752.75 -816025.62 1143 395437 382757 396531 2252 395708 2266 62700 305.56004 -807101.83 -816287.97 1147 401445 388581 402516 2290 401746 2300 62800 308.68352 -810361.32 -819556.42 1143 407503 394436 408477 2324 407793 2338 62900 306.39946 -810865.38 -820132.05 1143 413397 400144 414436 2346 413845 2360 63000 314.11895 -798146.17 -807443.12 1144 419232 405755 420413 2374 419933 2387 63100 315.90038 -809447.52 -818770.92 1146 425187 411534 426311 2408 426030 2419 63200 314.03149 -805712.03 -814885.34 1147 431225 417384 432196 2443 432064 2453 63300 313.52444 -817128.42 -826397.84 1145 437159 423131 438215 2473 438101 2485 63400 314.24778 -796688.27 -805908.83 1146 443151 428937 444294 2492 444047 2503 63500 315.52689 -812144.04 -821383.39 1143 449169 434758 450151 2524 450190 2538 63600 308.25982 -804247.86 -813403.29 1142 455148 440563 456157 2555 456213 2570 63700 313.03859 -810137.68 -819477.5 1145 461156 446358 462150 2603 462197 2615 63800 306.54061 -804820 -814055.18 1149 467225 452227 468072 2639 468189 2647 63900 305.4824 -811739.32 -820987.96 1144 473294 458121 474141 2670 474133 2683 64000 310.89194 -810996.52 -820231.43 1138 479218 463857 480210 2710 480003 2729 64100 311.31085 -804172.89 -813444.1 1142 485128 469561 486195 2742 486010 2757 64200 311.66938 -799473.11 -808715.03 1144 491088 475346 492276 2780 492011 2793 64300 310.75602 -810053.03 -819265.52 1136 497181 481226 498308 2811 497971 2832 64400 308.39834 -823656.89 -832821.89 1139 503138 487001 504381 2850 503826 2868 64500 306.83964 -807654.38 -816750.43 1140 509049 492739 510469 2886 509869 2903 64600 307.13253 -795632.72 -804868.18 1139 515049 498520 516423 2925 515945 2943 64700 305.82745 -814422.58 -823534.1 1139 520969 504223 522418 2960 521887 2978 64800 309.16729 -811755.66 -820927.74 1137 526948 510001 528379 2997 527902 3017 64900 312.50735 -809069.43 -818254.82 1138 532943 515791 534446 3022 533872 3041 65000 308.1702 -813304.33 -822418.76 1139 538995 521627 540386 3056 539859 3074 65100 316.87506 -804362.85 -813605.02 1140 544938 527366 546472 3101 545758 3118 65200 306.67116 -809295.77 -818409.96 1140 550829 533083 552505 3134 551804 3151 65300 312.63738 -811567.41 -820751.78 1140 556769 538840 558476 3180 557884 3197 65400 310.80825 -805703.59 -814853.71 1136 562631 544541 564410 3208 564008 3229 65500 309.8498 -809035.2 -818191.61 1136 568694 550404 570414 3238 569983 3259 65600 309.76577 -810709.33 -819969.29 1138 574775 556267 576367 3268 575950 3287 65700 310.79827 -814431.06 -823641.38 1139 580676 561967 582407 3300 582046 3318 65800 309.07221 -788280.4 -797549.35 1140 586646 567754 588429 3340 588133 3357 65900 303.46915 -820571.59 -829767.25 1143 592748 573652 594301 3377 594064 3391 66000 311.47649 -799497.08 -808783.39 1137 598686 579388 600330 3408 600193 3428 Loop time of 3186.23 on 1 procs for 10000 steps with 7359 atoms Pair time (%) = 1886.29 (59.2015) Bond time (%) = 3.37899 (0.10605) Neigh time (%) = 199.979 (6.27635) Comm time (%) = 0.206655 (0.00648587) Outpt time (%) = 0.0386646 (0.00121349) Other time (%) = 1096.33 (34.4084) Nlocal: 7359 ave 7359 max 7359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.87636e+06 ave 6.87636e+06 max 6.87636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6876359 Ave neighs/atom = 934.415 Ave special neighs/atom = 1.00938 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 1138 = # of frozen angles Setting up run ... Memory usage per processor = 66.5718 Mbytes Step C_1 TotEng E_pair 66000 475.50525 -801658.65 -808783.39 66100 305.85657 -809805.69 -815733.13 66200 296.86185 -799043.41 -804900.11 66300 297.58136 -825549.91 -831426.48 66400 304.94997 -807697.45 -813611.07 66500 297.10724 -799178.52 -804997.75 66600 294.91087 -812781.3 -818576.38 66700 301.06415 -806305.09 -812171.86 66800 298.78215 -811583.55 -817461.04 66900 306.59129 -810289.04 -816223.36 67000 292.89361 -804189.38 -810077.68 Loop time of 188.797 on 1 procs for 1000 steps with 7359 atoms Pair time (%) = 186.785 (98.9347) Bond time (%) = 0.0674584 (0.0357307) Neigh time (%) = 0.597296 (0.31637) Comm time (%) = 0.00444174 (0.00235266) Outpt time (%) = 0.00075078 (0.000397666) Other time (%) = 1.34133 (0.710461) Nlocal: 7359 ave 7359 max 7359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.86629e+06 ave 6.86629e+06 max 6.86629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6866292 Ave neighs/atom = 933.047 Ave special neighs/atom = 1.00938 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 = 65.2439 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 67000 195.23378 -804189.38 -810077.68 1137 0 0 0 0 0 0 67100 250.62339 -809002.28 -816144.83 1134 6117 5951 5923 40 6024 43 67200 266.98016 -813303.12 -820759.21 1137 12227 11876 11929 70 11936 70 67300 274.30458 -802319.58 -809697.82 1137 18312 17765 17867 104 17981 104 67400 280.16331 -810859.82 -819001.03 1134 24251 23513 23889 136 23966 139 67500 286.49203 -809584.33 -818137.79 1138 30096 29158 30002 178 29911 177 67600 283.539 -803615.63 -812144.34 1137 36116 34973 35962 210 35834 210 67700 274.29816 -811383.73 -820198.43 1137 42037 40684 41969 253 41911 253 67800 281.23482 -819947.56 -828666.71 1136 48098 46570 47892 277 47959 278 67900 283.85948 -796590.93 -805269.56 1136 54190 52468 53923 315 53880 316 68000 283.71389 -816595.6 -825327.11 1136 60157 58225 59939 361 59932 362 68100 290.28581 -814707.39 -823359.33 1134 66023 63904 65970 392 65916 395 68200 283.23995 -801954.5 -810501.61 1136 72016 69698 72018 433 71935 434 68300 277.67125 -816243.71 -824736.57 1136 77898 75390 77995 464 78065 465 68400 286.81135 -808562.15 -817035.12 1139 83840 81133 84033 493 84017 491 68500 293.59984 -798875.49 -807489.36 1142 89804 86882 90037 548 90109 543 68600 296.08862 -803229.23 -812024.82 1134 95779 92655 95940 580 96165 583 68700 294.17604 -804225.14 -813010.91 1136 101747 98448 101897 624 102244 625 68800 291.89169 -812234.04 -821037.54 1135 107763 104269 107923 655 108258 657 68900 297.4298 -803251.9 -812246.02 1133 113844 110135 113911 681 114263 685 69000 295.9064 -810522.91 -819610.04 1131 119894 116018 119857 707 120192 713 69100 292.85078 -811369.81 -820285.37 1133 125810 121741 125841 734 126203 738 69200 300.19025 -800565.91 -809550.59 1136 131802 127564 131903 771 132275 772 69300 300.89926 -801327.23 -810373.52 1137 137840 133435 137867 809 138255 809 69400 298.92609 -814718.58 -823618.16 1136 143688 139114 143905 852 144378 853 69500 299.65104 -812731.05 -821613.89 1131 149629 144865 149866 885 150474 891 69600 297.1792 -799492.19 -808288.99 1129 155615 150647 155883 922 156461 930 69700 296.07623 -809474.59 -818320.13 1128 161602 156442 161843 952 162584 961 69800 293.75537 -821383.16 -830277.23 1130 167634 162271 167855 989 168568 996 69900 296.17045 -802930.88 -811858.77 1129 173730 168152 173804 1021 174554 1029 70000 298.03807 -810360.95 -819405.71 1135 179826 174059 179732 1067 180443 1069 70100 296.54749 -800028.81 -809044.41 1130 185807 179830 185681 1105 186580 1112 70200 299.86716 -804940.51 -813941.07 1127 191827 185651 191674 1143 192649 1153 70300 302.11757 -818304.6 -827343.7 1125 197751 191361 197746 1185 198648 1197 70400 301.65458 -815161.18 -824236.67 1124 203812 197200 203880 1223 204472 1236 70500 304.1191 -797235.45 -806316.46 1128 209817 202996 209816 1254 210407 1263 70600 302.93597 -813730.71 -822714.13 1123 215776 208731 215700 1278 216388 1292 70700 301.57245 -809389.26 -818429.01 1127 221838 214595 221692 1304 222281 1314 70800 301.06619 -801330.94 -810282.03 1127 227955 220517 227775 1330 228165 1340 70900 295.6009 -813833.26 -822739.93 1125 233925 226325 233758 1364 234250 1376 71000 298.26782 -803627.89 -812560.67 1126 239813 231999 239812 1400 240300 1411 71100 300.37576 -804274.96 -813191.45 1126 245769 237782 245854 1431 246277 1442 71200 303.48553 -817162.54 -826237.55 1129 251805 243635 251853 1460 252323 1468 71300 308.32683 -795165.69 -804272.5 1128 257768 249428 257830 1501 258310 1510 71400 313.11173 -803268.02 -812350.68 1130 263855 255311 263822 1537 264304 1544 71500 304.30965 -809395.51 -818473.02 1130 269883 261134 269934 1572 270219 1579 71600 306.0306 -818654.86 -827656.56 1123 275841 266897 275929 1609 276250 1623 71700 306.20443 -801408.26 -810534.6 1134 281819 272659 281913 1648 282184 1651 71800 306.37618 -813843.33 -823051.92 1122 287831 278438 287920 1680 288115 1695 71900 308.5809 -803042.69 -812129.69 1125 293741 284131 293976 1709 294188 1721 72000 306.85646 -809434.02 -818569.05 1125 299719 289886 300001 1742 300191 1754 72100 305.03991 -811470.4 -820590.15 1124 305592 295595 306022 1771 306210 1784 72200 305.62247 -806376.07 -815487.88 1129 311518 301315 312199 1811 312105 1819 72300 302.15818 -808775.24 -817865 1123 317567 307172 318262 1863 318029 1877 72400 298.82361 -804864.65 -813819.99 1124 323614 313030 324311 1897 323970 1910 72500 308.84222 -818742.42 -827877.94 1128 329705 318945 330273 1935 329975 1944 72600 310.61333 -798351.86 -807440.46 1125 335615 324667 336222 1963 336086 1975 72700 303.53053 -809209.21 -818220.64 1127 341638 330504 342265 1994 342000 2004 72800 308.88507 -810198.34 -819315.14 1126 347618 336298 348385 2029 347855 2040 72900 307.05505 -801651.16 -810757.26 1127 353537 342021 354381 2070 353916 2080 73000 302.31888 -793314.75 -802415.26 1122 359487 347765 360434 2109 359916 2124 73100 306.39664 -812201 -821283.44 1123 365449 353535 366466 2141 365968 2155 73200 304.39061 -834445.41 -843474.39 1125 371455 359344 372455 2175 371948 2187 73300 306.31173 -799720.05 -808828.41 1124 377385 365082 378488 2213 377917 2226 73400 316.46121 -802446.62 -811638.8 1124 383346 370839 384528 2241 383939 2254 73500 308.55965 -817275.35 -826359.7 1129 389386 376686 390481 2280 389903 2288 73600 306.56711 -793155.69 -802247.48 1118 395437 382552 396531 2307 395708 2326 73700 307.11872 -814754.7 -823934.97 1126 401445 388354 402516 2347 401746 2358 73800 304.3415 -815505.9 -824566.44 1121 407503 394192 408477 2380 407793 2396 73900 301.26306 -799535.84 -808665.86 1120 413397 399907 414436 2403 413845 2420 74000 304.57727 -816445.34 -825628.15 1121 419232 405554 420413 2432 419933 2448 74100 308.3071 -796315.3 -805393.3 1123 425187 411329 426311 2467 426030 2481 74200 304.08328 -824496.03 -833606.82 1124 431225 417168 432196 2503 432064 2516 74300 310.11387 -803661.66 -812785.33 1123 437159 422907 438215 2533 438101 2547 74400 309.51622 -802808.43 -811878.49 1123 443151 428710 444294 2552 444047 2566 74500 310.20956 -803230.14 -812360.34 1120 449169 434554 450151 2584 450190 2601 74600 315.5631 -801443.21 -810517.27 1119 455148 440343 456157 2615 456213 2633 74700 308.69687 -806434.06 -815430.73 1124 461156 446157 462150 2664 462197 2677 74800 308.56528 -799636.23 -808700.4 1129 467225 452027 468072 2700 468189 2708 74900 307.30775 -808434.2 -817568.66 1123 473294 457891 474141 2731 474133 2745 75000 313.30548 -804919.52 -814011.76 1118 479218 463624 480210 2771 480003 2790 75100 308.45403 -815433.9 -824534.08 1123 485128 469347 486195 2804 486010 2818 75200 309.14956 -806804.46 -815947.23 1123 491088 475103 492276 2844 492011 2858 75300 303.46616 -791676.22 -800755.15 1119 497181 480990 498308 2877 497971 2895 75400 307.93847 -818468.3 -827627.15 1122 503138 486763 504381 2917 503826 2932 75500 312.2969 -815085.86 -824303.77 1124 509049 492499 510469 2954 509869 2967 75600 307.4564 -803328.78 -812427.41 1118 515049 498309 516423 2995 515945 3014 75700 312.34918 -808309.41 -817572.28 1123 520969 504038 522418 3030 521887 3044 75800 310.62136 -802046.35 -811265.16 1120 526948 509825 528379 3067 527902 3084 75900 311.74629 -821955.46 -831145.99 1120 532943 515601 534446 3093 533872 3110 76000 307.13253 -797685.89 -806781.74 1120 538995 521441 540386 3127 539859 3144 76100 310.67619 -802170.91 -811332.94 1121 544938 527189 546472 3172 545758 3188 76200 306.62095 -813866.59 -822998.22 1124 550829 532889 552505 3206 551804 3219 76300 305.95647 -804951.78 -814060.11 1122 556769 538650 558476 3252 557884 3267 76400 307.74333 -812818.13 -821897.43 1116 562631 544335 564410 3281 564008 3302 76500 310.01752 -808352.14 -817515.55 1118 568694 550175 570414 3312 569983 3331 76600 317.32667 -814597.9 -823836.9 1119 574775 556052 576367 3342 575950 3360 76700 316.63046 -806325.48 -815447.65 1121 580676 561742 582407 3374 582046 3390 76800 311.45142 -807176.6 -816296.6 1119 586646 567537 588429 3414 588133 3432 76900 315.152 -816396.04 -825522.4 1123 592748 573424 594301 3452 594064 3466 77000 316.82938 -799663.26 -808858.56 1118 598686 579166 600330 3485 600193 3504 Loop time of 3153.98 on 1 procs for 10000 steps with 7302 atoms Pair time (%) = 1865.57 (59.1497) Bond time (%) = 3.35562 (0.106393) Neigh time (%) = 197.58 (6.26447) Comm time (%) = 0.204839 (0.0064946) Outpt time (%) = 0.0385714 (0.00122294) Other time (%) = 1087.23 (34.4717) Nlocal: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.79636e+06 ave 6.79636e+06 max 6.79636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6796357 Ave neighs/atom = 930.753 Ave special neighs/atom = 1.00164 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 1119 = # of frozen angles Setting up run ... Memory usage per processor = 65.8164 Mbytes Step C_1 TotEng E_pair 77000 483.39516 -801788.4 -808858.56 77100 310.92258 -791652.85 -797505.83 77200 307.25608 -810379.67 -816211.82 77300 293.27905 -819576.79 -825301.82 77400 291.63197 -829788.03 -835519.34 77500 296.24814 -803368.85 -809149.21 77600 297.44269 -803339.66 -809212.57 77700 297.50393 -808739.47 -814666.08 77800 305.04682 -810341.25 -816227.81 77900 298.90493 -827659.18 -833520.51 78000 290.96636 -789766.58 -795600.1 Loop time of 187.019 on 1 procs for 1000 steps with 7302 atoms Pair time (%) = 185.026 (98.9345) Bond time (%) = 0.0664103 (0.03551) Neigh time (%) = 0.583984 (0.31226) Comm time (%) = 0.00466228 (0.00249295) Outpt time (%) = 0.000756979 (0.000404761) Other time (%) = 1.33695 (0.714876) Nlocal: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.76976e+06 ave 6.76976e+06 max 6.76976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6769757 Ave neighs/atom = 927.11 Ave special neighs/atom = 1.00164 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 = 64.4884 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 78000 193.94865 -789766.58 -795600.1 1118 0 0 0 0 0 0 78100 250.51289 -820051.22 -827212.79 1114 6117 5928 5923 40 6024 44 78200 265.99186 -805798.62 -813227.82 1117 12227 11859 11929 70 11936 71 78300 275.0224 -806988 -814431.56 1116 18312 17749 17867 106 17981 108 78400 280.58323 -797129.09 -805286.57 1114 24251 23484 23889 141 23966 145 78500 276.88054 -812188.55 -820607.94 1119 30096 29147 30002 183 29911 182 78600 274.04381 -813470.81 -822011.38 1119 36116 34961 35962 217 35834 216 78700 281.7741 -821370.21 -830284.44 1118 42037 40679 41969 260 41911 260 78800 277.29091 -795966.97 -804671.76 1118 48098 46554 47892 285 47959 285 78900 284.62752 -814332.82 -823118.58 1119 54190 52441 53923 324 53880 323 79000 290.35631 -817332.67 -826158.35 1117 60157 58215 59939 370 59932 371 79100 292.10422 -813998.06 -822512.09 1116 66023 63914 65970 403 65916 405 79200 287.09582 -807523.88 -815951.97 1117 72016 69723 72018 444 71935 445 79300 299.82823 -812728.34 -821369 1115 77898 75421 77995 476 78065 479 79400 301.62972 -809749.79 -818373.32 1120 83840 81164 84033 506 84017 504 79500 300.64008 -813957.69 -822642.72 1121 89804 86930 90037 562 90109 559 79600 306.07026 -807111.5 -815872.28 1114 95779 92713 95940 595 96165 599 79700 295.86823 -810280.77 -819142.59 1118 101747 98507 101897 639 102244 639 79800 304.89251 -803656.34 -812598.29 1113 107763 104324 107923 670 108258 675 79900 304.27152 -818046.25 -827000.23 1114 113844 110217 113911 697 114263 701 80000 295.80798 -804959.73 -813885.5 1112 119894 116062 119857 724 120192 730 80100 298.9492 -813527.48 -822449.75 1113 125810 121786 125841 751 126203 756 80200 295.15646 -802865.21 -811701.78 1115 131802 127601 131903 788 132275 791 80300 297.03492 -803595.63 -812444.43 1114 137840 133457 137867 826 138255 830 80400 304.51873 -812985.39 -821819.83 1115 143688 139124 143905 869 144378 872 80500 303.02158 -814467.02 -823286.42 1109 149629 144843 149866 902 150474 911 80600 303.83364 -802306.78 -811086.75 1110 155615 150622 155883 939 156461 947 80700 305.7598 -817994.72 -826821.4 1107 161602 156401 161843 971 162584 982 80800 302.9176 -814370.16 -823173.46 1111 167634 162242 167855 1008 168568 1015 80900 300.59029 -790284.18 -799145.71 1110 173730 168113 173804 1040 174554 1048 81000 303.48121 -827097.14 -835958.59 1114 179826 174038 179732 1086 180443 1090 81100 304.1448 -798994.82 -807855.32 1112 185807 179817 185681 1124 186580 1130 81200 297.66875 -797358.01 -806211.27 1111 191827 185641 191674 1163 192649 1170 81300 303.79734 -809150.58 -818126.06 1109 197751 191368 197746 1206 198648 1215 81400 300.22562 -805157.23 -814064.72 1109 203812 197225 203880 1245 204472 1254 81500 301.0804 -817702.58 -826616.1 1110 209817 203036 209816 1276 210407 1284 81600 304.6224 -797167.25 -806182.61 1107 215776 208811 215700 1301 216388 1312 81700 300.90006 -820747.97 -829656.05 1108 221838 214663 221692 1327 222281 1337 81800 306.22225 -799506.55 -808524.69 1109 227955 220592 227775 1352 228165 1361 81900 304.40166 -817210.39 -826191.7 1108 233925 226380 233758 1386 234250 1396 82000 301.49729 -792997.31 -801967.83 1109 239813 232064 239812 1422 240300 1431 82100 303.952 -808711.3 -817705.85 1108 245769 237824 245854 1453 246277 1463 82200 304.63088 -815746.37 -824808.25 1110 251805 243665 251853 1482 252323 1490 82300 307.44257 -798146.53 -807225.35 1110 257768 249439 257830 1524 258310 1532 82400 307.68059 -801265.34 -810323.71 1113 263855 255320 263822 1563 264304 1568 82500 304.36545 -803105.57 -812028.76 1108 269883 261153 269934 1599 270219 1609 82600 303.00977 -820065.78 -829089.73 1105 275841 266931 275929 1637 276250 1650 82700 307.66179 -799359.75 -808388.62 1114 281819 272717 281913 1677 282184 1681 82800 313.37053 -810937.49 -819952.14 1103 287831 278534 287920 1710 288115 1725 82900 310.42271 -812390.62 -821448.39 1106 293741 284247 293976 1742 294188 1754 83000 311.37918 -818908.09 -828019.32 1104 299719 290020 300001 1777 300191 1791 83100 314.1199 -792894.66 -802095.96 1104 305592 295687 306022 1807 306210 1821 83200 313.64313 -812837.26 -821956.92 1110 311518 301413 312199 1849 312105 1857 83300 306.44339 -803158.49 -812205.03 1101 317567 307263 318262 1901 318029 1918 83400 304.72089 -807541.22 -816616.76 1101 323614 313128 324311 1936 323970 1953 83500 310.98032 -822361.84 -831452.45 1108 329705 319003 330273 1974 329975 1984 83600 309.59635 -795587.43 -804680.91 1104 335615 324718 336222 2002 336086 2016 83700 313.41193 -808786.68 -817896.44 1106 341638 330584 342265 2034 342000 2046 83800 308.45223 -810537.55 -819615.75 1106 347618 336387 348385 2070 347855 2082 83900 308.62075 -816538.55 -825662.33 1108 353537 342093 354381 2112 353916 2122 84000 307.67238 -800246.93 -809405.07 1102 359487 347880 360434 2152 359916 2168 84100 307.94845 -806943.75 -815978.74 1103 365449 353633 366466 2184 365968 2199 84200 306.40732 -816137.7 -825192.1 1103 371455 359434 372455 2218 371948 2233 84300 310.14295 -805239.33 -814349.29 1105 377385 365166 378488 2256 377917 2269 84400 309.09909 -815450.39 -824431.32 1104 383346 370932 384528 2287 383939 2301 84500 312.13882 -801698.15 -810842.81 1107 389386 376772 390481 2326 389903 2337 84600 308.85205 -804370.43 -813375.24 1101 395437 382639 396531 2353 395708 2370 84700 313.64754 -811403.01 -820461.08 1106 401445 388462 402516 2393 401746 2405 84800 309.79307 -795052.12 -804020.57 1104 407503 394289 408477 2427 407793 2441 84900 308.42413 -818765.89 -827816.5 1101 413397 399990 414436 2451 413845 2468 85000 308.2459 -804755.19 -813863.57 1105 419232 405644 420413 2481 419933 2494 85100 307.00782 -813411.27 -822443.59 1104 425187 411405 426311 2516 426030 2530 85200 310.07629 -798021.47 -807107.84 1104 431225 417249 432196 2554 432064 2568 85300 315.5005 -802351.66 -811410.35 1103 437159 422996 438215 2584 438101 2599 85400 317.85599 -820374.85 -829457.01 1104 443151 428785 444294 2604 444047 2618 85500 314.31879 -807149 -816237.89 1103 449169 434620 450151 2636 450190 2651 85600 304.36535 -809833.03 -818774.3 1098 455148 440428 456157 2667 456213 2687 85700 313.72662 -792476.05 -801532.97 1105 461156 446243 462150 2717 462197 2730 85800 307.34307 -811376.04 -820381.78 1108 467225 452109 468072 2753 468189 2763 85900 312.47963 -823935.5 -833037.66 1103 473294 457988 474141 2786 474133 2801 86000 306.34392 -789969.09 -798923.99 1101 479218 463699 480210 2827 480003 2844 86100 309.1143 -806854.88 -815940.91 1103 485128 469389 486195 2860 486010 2875 86200 310.78831 -813491.29 -822590.14 1105 491088 475137 492276 2900 492011 2913 86300 310.29929 -800587.93 -809534.95 1100 497181 481035 498308 2933 497971 2951 86400 313.47141 -817400.95 -826427.68 1102 503138 486808 504381 2973 503826 2989 86500 312.86372 -792501.27 -801602.06 1105 509049 492540 510469 3012 509869 3025 86600 309.10996 -809067.61 -818197.59 1101 515049 498360 516423 3054 515945 3071 86700 300.56666 -795177.26 -804121.14 1104 520969 504071 522418 3090 521887 3104 86800 306.7745 -816920.73 -825982.98 1102 526948 509832 528379 3128 527902 3144 86900 309.37729 -807899.06 -817018.12 1103 532943 515620 534446 3155 533872 3170 87000 304.26928 -804179.98 -813188.53 1102 538995 521454 540386 3189 539859 3205 87100 302.31351 -804827.75 -813902.86 1107 544938 527205 546472 3234 545758 3245 87200 305.60623 -812449.94 -821415.23 1103 550829 532930 552505 3268 551804 3283 87300 307.68847 -821392.12 -830509.32 1105 556769 538686 558476 3314 557884 3327 87400 306.84329 -792565.02 -801697.8 1098 562631 544358 564410 3344 564008 3364 87500 303.74066 -807374.38 -816432.38 1099 568694 550182 570414 3375 569983 3394 87600 306.35194 -813416.01 -822484 1100 574775 556054 576367 3406 575950 3424 87700 309.57413 -806411.99 -815570.73 1105 580676 561751 582407 3438 582046 3451 87800 309.37988 -800523.89 -809708.84 1103 586646 567549 588429 3478 588133 3493 87900 312.23895 -797609.4 -806675.66 1107 592748 573439 594301 3519 594064 3530 88000 311.92044 -825993.02 -835122.57 1102 598686 579163 600330 3553 600193 3569 Loop time of 3130.47 on 1 procs for 10000 steps with 7254 atoms Pair time (%) = 1850.15 (59.1012) Bond time (%) = 3.27461 (0.104604) Neigh time (%) = 195.902 (6.2579) Comm time (%) = 0.205338 (0.00655932) Outpt time (%) = 0.0381422 (0.00121842) Other time (%) = 1080.91 (34.5286) Nlocal: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.74209e+06 ave 6.74209e+06 max 6.74209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6742089 Ave neighs/atom = 929.431 Ave special neighs/atom = 0.995037 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 1103 = # of frozen angles Setting up run ... Memory usage per processor = 65.4401 Mbytes Step C_1 TotEng E_pair 88000 474.74773 -828106.65 -835122.57 88100 302.84798 -807533.87 -813378.07 88200 300.33386 -800470.05 -806283.37 88300 291.07949 -822117.59 -827836.75 88400 290.19346 -804441.26 -810159.59 88500 304.81081 -817408.36 -823215.48 88600 294.5331 -805826.12 -811625.12 88700 300.43479 -807675.13 -813485.35 88800 303.6428 -807872.47 -813691.78 88900 304.36385 -804175.34 -809980.9 89000 303.55367 -821118.1 -826951.47 Loop time of 185.695 on 1 procs for 1000 steps with 7254 atoms Pair time (%) = 183.726 (98.9396) Bond time (%) = 0.0678918 (0.0365609) Neigh time (%) = 0.579309 (0.311967) Comm time (%) = 0.0044353 (0.00238848) Outpt time (%) = 0.000730276 (0.000393266) Other time (%) = 1.31669 (0.709061) Nlocal: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.72462e+06 ave 6.72462e+06 max 6.72462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6724616 Ave neighs/atom = 927.022 Ave special neighs/atom = 0.995037 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 = 64.1122 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 89000 202.3385 -821118.1 -826951.47 1102 0 0 0 0 0 0 89100 244.97892 -810524.97 -817534.93 1098 6117 5905 5923 40 6024 44 89200 266.90628 -820734.08 -828117.77 1102 12227 11802 11929 71 11936 71 89300 274.39379 -806640.1 -813945.19 1101 18312 17674 17867 107 17981 108 89400 284.93031 -795907.98 -804045.83 1099 24251 23405 23889 142 23966 145 89500 281.96563 -806874.95 -815321.21 1103 30096 29062 30002 184 29911 183 89600 282.70244 -798621.8 -807084.73 1102 36116 34883 35962 217 35834 217 89700 268.52837 -801390.59 -810033.55 1102 42037 40601 41969 263 41911 263 89800 279.62281 -827190.02 -835898.19 1102 48098 46503 47892 289 47959 289 89900 284.51952 -805274.63 -813948.7 1103 54190 52420 53923 328 53880 327 90000 291.98734 -813357.83 -822113.64 1101 60157 58180 59939 374 59932 375 90100 290.52802 -806454.47 -815085.4 1099 66023 63849 65970 407 65916 410 90200 290.93197 -804023.21 -812599.14 1100 72016 69644 72018 448 71935 450 90300 297.51701 -817049.01 -825648.4 1101 77898 75349 77995 482 78065 483 90400 291.58611 -793253.18 -801743.73 1103 83840 81097 84033 512 84017 511 90500 289.39409 -805497.18 -814032.91 1107 89804 86853 90037 569 90109 564 90600 291.99127 -798984.41 -807491.09 1098 95779 92617 95940 601 96165 605 90700 289.60697 -808519.6 -817167.3 1101 101747 98408 101897 645 102244 646 90800 295.39125 -816838.35 -825599.3 1098 107763 104228 107923 676 108258 680 90900 289.66383 -806903.46 -815735.25 1097 113844 110123 113911 702 114263 707 91000 293.38746 -815724.92 -824553.01 1097 119894 115971 119857 729 120192 734 91100 290.64971 -801703.9 -810519.59 1097 125810 121690 125841 756 126203 761 91200 302.98267 -820926.26 -829910.85 1102 131802 127490 131903 793 132275 793 91300 299.77503 -791712.83 -800559.78 1099 137840 133357 137867 831 138255 834 91400 301.49187 -808861.6 -817725.96 1103 143688 139009 143905 874 144378 873 91500 301.395 -803529.69 -812457.32 1095 149629 144749 149866 906 150474 913 91600 307.46764 -819139.72 -828031.75 1095 155615 150560 155883 944 156461 951 91700 301.77614 -802173.13 -811063.92 1094 161602 156359 161843 976 162584 984 91800 303.81367 -809983.62 -818716.04 1100 167634 162186 167855 1014 168568 1016 91900 302.48265 -802606.85 -811529.07 1098 173730 168078 173804 1046 174554 1050 92000 300.59193 -809896.03 -818783.7 1101 179826 173986 179732 1093 180443 1094 92100 303.16994 -810848.32 -819746.77 1098 185807 179780 185681 1131 186580 1135 92200 305.91125 -793611.79 -802504.83 1097 191827 185601 191674 1171 192649 1176 92300 303.14768 -821798.21 -830713.26 1097 197751 191313 197746 1214 198648 1219 92400 305.33816 -802748.4 -811597.75 1097 203812 197152 203880 1253 204472 1258 92500 308.37367 -806658.38 -815548.43 1098 209817 202956 209816 1284 210407 1288 92600 303.8774 -813545.9 -822400.47 1094 215776 208714 215700 1309 216388 1317 92700 300.18675 -816281.2 -825108.22 1098 221838 214606 221692 1335 222281 1339 92800 301.66532 -807326.17 -816206.56 1095 227955 220540 227775 1361 228165 1368 92900 304.46991 -800700.35 -809600.39 1096 233925 226324 233758 1396 234250 1402 93000 307.27117 -829687.73 -838565.65 1096 239813 232016 239812 1432 240300 1438 93100 304.04653 -801514.91 -810428.03 1098 245769 237772 245854 1464 246277 1468 93200 299.53667 -801354.36 -810154.94 1098 251805 243632 251853 1494 252323 1498 93300 310.0506 -807762.02 -816679.33 1098 257768 249398 257830 1537 258310 1541 93400 306.03809 -810276.59 -819291.91 1102 263855 255281 263822 1576 264304 1576 93500 304.14007 -816679.35 -825506.4 1101 269883 261129 269934 1613 270219 1614 93600 310.69829 -802304.63 -811280.12 1097 275841 266880 275929 1651 276250 1656 93700 306.85301 -793430.65 -802391.9 1107 281819 272647 281913 1692 282184 1687 93800 313.10542 -818141.83 -827058.92 1094 287831 278456 287920 1725 288115 1733 93900 308.69618 -811899.41 -820835.46 1095 293741 284144 293976 1756 294188 1763 94000 309.9644 -804199.43 -813213.57 1096 299719 289939 300001 1795 300191 1801 94100 308.31965 -800691.84 -809734.72 1092 305592 295629 306022 1825 306210 1835 94200 312.44138 -801693.1 -810745.79 1100 311518 301364 312199 1868 312105 1870 94300 307.56094 -820073.95 -828987.64 1092 317567 307233 318262 1921 318029 1931 94400 305.80848 -795460.08 -804413.99 1094 323614 313076 324311 1956 323970 1964 94500 314.43841 -822244.4 -831281.52 1098 329705 318958 330273 1994 329975 1998 94600 314.74434 -808874.14 -817826.79 1095 335615 324683 336222 2022 336086 2029 94700 311.23431 -803129.06 -812044.77 1092 341638 330518 342265 2054 342000 2064 94800 307.67726 -797382.1 -806229.85 1094 347618 336321 348385 2090 347855 2098 94900 306.70975 -815108.59 -824035.77 1094 353537 342033 354381 2132 353916 2140 95000 310.15688 -800453.72 -809439.94 1092 359487 347800 360434 2172 359916 2182 95100 309.7993 -813953.59 -822931.29 1090 365449 353569 366466 2206 365968 2218 95200 309.09627 -812824.36 -821785.9 1091 371455 359363 372455 2240 371948 2251 95300 308.37011 -819466.86 -828339.8 1094 377385 365103 378488 2278 377917 2286 95400 312.63425 -802290.51 -811326.86 1092 383346 370860 384528 2309 383939 2319 95500 308.65227 -799216.39 -808210.55 1094 389386 376678 390481 2348 389903 2356 95600 310.67847 -796264.09 -805223.28 1088 395437 382510 396531 2375 395708 2389 95700 300.65921 -805926.14 -814821.45 1092 401445 388304 402516 2415 401746 2425 95800 308.21831 -809899.44 -818862.72 1091 407503 394178 408477 2451 407793 2462 95900 306.19238 -800567.32 -809484.22 1088 413397 399887 414436 2475 413845 2489 96000 308.32898 -798134.01 -807054.87 1091 419232 405533 420413 2506 419933 2517 96100 307.50637 -798608.36 -807577.77 1091 425187 411300 426311 2541 426030 2552 96200 308.09798 -811929.05 -820880.77 1091 431225 417130 432196 2579 432064 2590 96300 315.15788 -808062.98 -817190.24 1090 437159 422881 438215 2611 438101 2623 96400 311.72174 -815702.46 -824794.26 1092 443151 428682 444294 2635 444047 2645 96500 306.81473 -805899.51 -814969.98 1090 449169 434485 450151 2668 450190 2680 96600 308.64971 -794429.6 -803482.28 1086 455148 440276 456157 2699 456213 2715 96700 310.63779 -813789.08 -822804.08 1093 461156 446081 462150 2751 462197 2760 96800 304.68911 -803862.7 -812893.26 1095 467225 451928 468072 2786 468189 2793 96900 309.97589 -801185.71 -810169.4 1091 473294 457804 474141 2819 474133 2830 97000 314.4717 -815718.86 -824695.51 1087 479218 463513 480210 2860 480003 2875 97100 310.24783 -808302.99 -817165.8 1090 485128 469189 486195 2893 486010 2905 97200 307.96574 -798417.69 -807237.92 1092 491088 474971 492276 2934 492011 2944 97300 311.79318 -805340.43 -814262.69 1087 497181 480846 498308 2968 497971 2983 97400 313.0693 -806711.19 -815523.35 1089 503138 486613 504381 3008 503826 3021 97500 308.66285 -804703.58 -813559.54 1091 509049 492342 510469 3047 509869 3058 97600 307.49652 -796420.72 -805378.92 1086 515049 498150 516423 3089 515945 3105 97700 315.25706 -820664.02 -829701.52 1089 520969 503859 522418 3125 521887 3138 97800 307.31232 -808515.47 -817522.09 1090 526948 509635 528379 3163 527902 3175 97900 314.28997 -810781.15 -819862.19 1090 532943 515414 534446 3191 533872 3203 98000 306.96888 -804780.48 -813748.51 1089 538995 521239 540386 3225 539859 3238 98100 312.92641 -829219.39 -838229.66 1090 544938 526987 546472 3271 545758 3283 98200 307.06762 -787631.29 -796638.39 1092 550829 532694 552505 3305 551804 3315 98300 306.45635 -822701.33 -831621.85 1091 556769 538451 558476 3351 557884 3362 98400 306.40895 -812346.19 -821384.67 1086 562631 544143 564410 3382 564008 3398 98500 312.68975 -800650.47 -809649.98 1087 568694 550001 570414 3414 569983 3429 98600 310.42363 -813488.7 -822422.88 1088 574775 555888 576367 3445 575950 3459 98700 311.94837 -792088.87 -800995.38 1092 580676 561588 582407 3477 582046 3487 98800 314.90715 -812707.77 -821668.56 1090 586646 567382 588429 3518 588133 3530 98900 314.64969 -804798.33 -813770.69 1093 592748 573253 594301 3559 594064 3568 99000 307.75744 -811505.82 -820364.92 1088 598686 578996 600330 3593 600193 3607 Loop time of 3113.9 on 1 procs for 10000 steps with 7212 atoms Pair time (%) = 1840.68 (59.1116) Bond time (%) = 3.24339 (0.104158) Neigh time (%) = 193.74 (6.22179) Comm time (%) = 0.203228 (0.00652647) Outpt time (%) = 0.0378239 (0.00121468) Other time (%) = 1076 (34.5547) Nlocal: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.70147e+06 ave 6.70147e+06 max 6.70147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6701469 Ave neighs/atom = 929.211 Ave special neighs/atom = 0.989185 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 1089 = # of frozen angles Setting up run ... Memory usage per processor = 65.0664 Mbytes Step C_1 TotEng E_pair 99000 467.64981 -813535.88 -820364.92 99100 303.66161 -809294.31 -815087.69 99200 292.71726 -805783.37 -811406.24 99300 288.6005 -816024.34 -821678.27 99400 292.43888 -811553.02 -817239.67 99500 296.18653 -810361.5 -816101.3 99600 295.52886 -814703.69 -820406.39 99700 297.28911 -802991.47 -808763.75 99800 298.64412 -817210.95 -823000.58 99900 302.19227 -801761.3 -807508.43 100000 300.32717 -808051.41 -813842.23 Loop time of 184.472 on 1 procs for 1000 steps with 7212 atoms Pair time (%) = 182.681 (99.0288) Bond time (%) = 0.069932 (0.0379092) Neigh time (%) = 0.386452 (0.20949) Comm time (%) = 0.00411606 (0.00223126) Outpt time (%) = 0.0153162 (0.00830273) Other time (%) = 1.31576 (0.713257) Nlocal: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.68414e+06 ave 6.68414e+06 max 6.68414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6684137 Ave neighs/atom = 926.808 Ave special neighs/atom = 0.989185 Neighbor list builds = 2 Dangerous builds = 0 System init for write_restart ...