LAMMPS (1 Feb 2014) Reading data file ... orthogonal box = (-100 -100 -100) to (100 100 100) 1 by 1 by 2 MPI processor grid reading atoms ... 7722 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 2 = max angles/atom reading bonds ... 2743 bonds reading angles ... 1484 angles Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors 3720 atoms in group tiox 3 atoms in group model 3774 atoms in group fluid Finding SHAKE clusters ... 150 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1259 = # of frozen angles Setting up run ... Memory usage per processor = 43.4622 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 120.671 on 2 procs for 1000 steps with 7722 atoms Pair time (%) = 98.4974 (81.6245) Bond time (%) = 0.033771 (0.027986) Neigh time (%) = 0.282337 (0.233972) Comm time (%) = 20.7446 (17.191) Outpt time (%) = 0.000828862 (0.000686876) Other time (%) = 1.11234 (0.921791) Nlocal: 3861 ave 3890 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3629 ave 3645 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.64436e+06 ave 4.54648e+06 max 2.74224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7288722 Ave neighs/atom = 943.89 Ave special neighs/atom = 1.05594 Neighbor list builds = 2 Dangerous builds = 0 3 atoms in group rotation_gas_atoms Setting up run ... Memory usage per processor = 43.5406 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 1000 139.76335 -799386.41 -803695.02 1258 0 0 0 0 0 0 1100 180.55337 -821353.79 -826899.72 1270 6117 5941 5923 98 6024 86 1200 196.12551 -828152.24 -834194.69 1265 12227 11864 11929 164 11936 157 1300 210.35194 -795233.17 -801265.76 1265 18312 17765 17867 243 17981 236 1400 214.33445 -808625.1 -815780.87 1262 24251 23526 23889 320 23966 316 1500 206.34934 -804262.69 -811786.82 1268 30096 29196 30002 410 29911 400 1600 205.67752 -808443.26 -815969.78 1269 36116 35034 35962 496 35834 485 1700 209.04851 -811432.41 -819282.81 1275 42037 40783 41969 592 41911 575 1800 219.85791 -806504.16 -814108.58 1267 48098 46674 47892 665 47959 656 1900 228.70129 -815691.64 -823089.76 1269 54190 52594 53923 755 53880 744 2000 230.57629 -805455.29 -812891.14 1271 60157 58377 59939 860 59932 847 2100 227.64979 -801194.99 -808387.21 1273 66023 64075 65970 940 65916 925 2200 228.71489 -818538.37 -825813.1 1266 72016 69902 72018 1030 71935 1022 2300 231.81455 -815671.18 -823094.72 1265 77898 75598 77995 1104 78065 1097 2400 235.54123 -807790.21 -815422.09 1272 83840 81353 84033 1183 84017 1169 2500 244.43619 -809489.84 -817324.48 1281 89804 87131 90037 1293 90109 1270 2600 242.61257 -816415.46 -824540.53 1263 95779 92915 95940 1365 96165 1360 2700 242.17568 -799956.1 -808173.06 1273 101747 98721 101897 1463 102244 1448 2800 249.269 -816100.48 -824575.64 1271 107763 104563 107923 1538 108258 1525 2900 252.60955 -801863.86 -810446.54 1265 113844 110487 113911 1623 114263 1616 3000 247.13731 -792667.8 -801082.34 1268 119894 116347 119857 1702 120192 1692 3100 252.53266 -827190.41 -835654.65 1269 125810 122070 125841 1780 126203 1769 3200 257.14618 -814846.9 -823322.51 1265 131802 127895 131903 1872 132275 1865 3300 258.65858 -795550.52 -803979.13 1271 137840 133738 137867 1969 138255 1956 3400 256.33266 -815541.69 -824026.1 1271 143688 139414 143905 2053 144378 2040 3500 259.90256 -809746.37 -818197.48 1265 149629 145157 149866 2134 150474 2127 3600 260.6138 -801642.42 -810272.71 1265 155615 150963 155883 2214 156461 2207 3700 266.22554 -808274.47 -817048.62 1270 161602 156748 161843 2282 162584 2270 3800 265.64481 -824383.27 -833206.2 1270 167634 162577 167855 2380 168568 2368 3900 269.34123 -807871.95 -816840.24 1268 173730 168501 173804 2463 174554 2453 4000 268.44873 -806523.94 -815661.46 1285 179826 174427 179732 2566 180443 2539 4100 270.17049 -812392.24 -821519.35 1264 185807 180200 185681 2658 186580 2652 4200 268.415 -809648.7 -818754.2 1271 191827 186033 191674 2756 192649 2743 4300 272.46022 -808327.06 -817475.97 1270 197751 191737 197746 2853 198648 2841 4400 275.83307 -813256.09 -822305.95 1273 203812 197608 203880 2953 204472 2938 4500 268.05528 -802421.78 -811380.61 1265 209817 203428 209816 3029 210407 3022 4600 277.64337 -811765.25 -820794.62 1258 215776 209167 215700 3104 216388 3104 4700 277.86845 -814255.01 -823311.17 1269 221838 215029 221692 3185 222281 3174 4800 277.48224 -805935.86 -815007.88 1265 227955 220953 227775 3260 228165 3253 4900 278.51969 -806081.56 -815207.82 1270 233925 226754 233758 3349 234250 3337 5000 281.1138 -802805.71 -811998.7 1266 239813 232465 239812 3444 240300 3436 5100 278.38558 -822639.29 -831833.05 1266 245769 238214 245854 3529 246277 3521 5200 275.96869 -808533.82 -817675.2 1265 251805 244060 251853 3600 252323 3593 5300 283.75049 -817901.44 -827226.26 1269 257768 249823 257830 3695 258310 3684 5400 290.15728 -799309.87 -808676.43 1262 263855 255694 263822 3783 264304 3779 5500 285.45475 -809322.23 -818651.63 1272 269883 261521 269934 3890 270219 3876 5600 286.32749 -811927.63 -821221.85 1267 275841 267288 275929 3973 276250 3964 5700 288.34188 -798057.08 -807386.87 1279 281819 273086 281913 4058 282184 4037 5800 284.73503 -824992.2 -834197.27 1261 287831 278903 287920 4148 288115 4145 5900 282.40466 -818385.33 -827648.79 1269 293741 284598 293976 4242 294188 4231 6000 283.12259 -795893.25 -805155.78 1260 299719 290372 300001 4336 300191 4334 6100 282.2711 -809107.25 -818495.55 1262 305592 296033 306022 4422 306210 4418 6200 279.66825 -814174.46 -823468.9 1268 311518 301748 312199 4512 312105 4502 6300 284.39457 -809554.52 -818897.6 1267 317567 307601 318262 4619 318029 4610 6400 281.1313 -804774.36 -814110.34 1267 323614 313449 324311 4702 323970 4693 6500 281.72162 -816159.42 -825477 1262 329705 319342 330273 4782 329975 4778 6600 283.31455 -806835.61 -816184.8 1267 335615 325073 336222 4870 336086 4861 6700 284.83702 -812534.93 -821869.56 1268 341638 330911 342265 4957 342000 4947 6800 285.4558 -804952.66 -814325.38 1274 347618 336699 348385 5050 347855 5034 6900 284.4772 -815318.98 -824612.18 1264 353537 342424 354381 5148 353916 5142 7000 288.08529 -805421.29 -814799.98 1262 359487 348188 360434 5246 359916 5242 7100 280.75363 -817457.77 -826850.08 1265 365449 353983 366466 5317 365968 5310 7200 283.33637 -801736.17 -811124.19 1266 371455 359790 372455 5407 371948 5399 7300 281.71204 -816141.98 -825547.39 1265 377385 365532 378488 5491 377917 5484 7400 283.97265 -818297.5 -827757.76 1259 383346 371300 384528 5571 383939 5570 7500 285.75341 -809855.99 -819372.54 1269 389386 377136 390481 5658 389903 5647 7600 285.84319 -815266.93 -824752.96 1264 395437 382993 396531 5734 395708 5728 7700 283.10183 -796544.07 -805951.39 1264 401445 388817 402516 5826 401746 5820 7800 284.12805 -813195.73 -822551.91 1256 407503 394656 408477 5910 407793 5912 7900 286.23682 -814932.88 -824347.11 1259 413397 400352 414436 5985 413845 5984 8000 281.68437 -806996.14 -816304.54 1273 419232 405993 420413 6076 419933 6061 8100 282.66142 -817515.85 -826918.98 1258 425187 411766 426311 6160 426030 6160 8200 282.52282 -811718.05 -821085.44 1259 431225 417614 432196 6241 432064 6240 8300 282.41814 -811173.58 -820585.85 1269 437159 423368 438215 6330 438101 6319 8400 283.78938 -795014.94 -804449.22 1257 443151 429157 444294 6393 444047 6394 8500 282.50708 -812015.9 -821432.72 1260 449169 434988 450151 6476 450190 6474 8600 279.62413 -825569.81 -834935.47 1262 455148 440784 456157 6559 456213 6555 8700 288.02713 -814587.65 -824072.98 1263 461156 446631 462150 6661 462197 6656 8800 286.85909 -803848.11 -813270.11 1269 467225 452503 468072 6741 468189 6730 8900 280.13156 -802840.86 -812258.65 1269 473294 458398 474141 6825 474133 6814 9000 287.21168 -798636.19 -808056.22 1255 479218 464124 480210 6914 480003 6917 9100 285.26146 -819498.45 -828923.18 1257 485128 469847 486195 6993 486010 6994 9200 280.89496 -812376.41 -821586.69 1266 491088 475649 492276 7085 492011 7077 9300 282.54337 -819247.63 -828511.06 1263 497181 481533 498308 7166 497971 7161 9400 286.00271 -805461.68 -814859.4 1267 503138 487289 504381 7264 503826 7255 9500 286.77749 -805735.64 -815065.46 1262 509049 493017 510469 7351 509869 7347 9600 282.21375 -823347.33 -832671.76 1264 515049 498811 516423 7442 515945 7436 9700 287.50935 -807275.5 -816616.19 1263 520969 504559 522418 7530 521887 7525 9800 285.9719 -802559.23 -811916.35 1264 526948 510376 528379 7618 527902 7612 9900 287.23522 -821482.29 -830826.06 1262 532943 516168 534446 7702 533872 7698 10000 291.72884 -805297.41 -814737.76 1265 538995 522028 540386 7797 539859 7790 10100 285.23543 -824751.79 -834064.94 1263 544938 527778 546472 7899 545758 7894 10200 285.77001 -791736.58 -801218.05 1264 550829 533494 552505 7986 551804 7980 10300 290.19958 -801399.31 -810853.49 1265 556769 539240 558476 8082 557884 8075 10400 280.252 -811935.93 -821358.27 1258 562631 544943 564410 8163 564008 8163 10500 288.68142 -812035.17 -821427.14 1260 568694 550802 570414 8238 569983 8236 10600 287.98313 -817350.36 -826838.51 1260 574775 556687 576367 8313 575950 8311 10700 287.19342 -803279.21 -812667.3 1267 580676 562392 582407 8398 582046 8389 10800 286.52373 -812341.34 -821789.88 1268 586646 568178 588429 8490 588133 8480 10900 282.11018 -803710.46 -813061.97 1271 592748 574081 594301 8580 594064 8567 11000 284.03833 -826776.13 -836202.9 1262 598686 579816 600330 8667 600193 8663 Loop time of 2591.01 on 2 procs for 10000 steps with 7734 atoms Pair time (%) = 987.875 (38.127) Bond time (%) = 1.88751 (0.0728483) Neigh time (%) = 141.227 (5.45065) Comm time (%) = 210.97 (8.14237) Outpt time (%) = 0.0270272 (0.00104312) Other time (%) = 1249.02 (48.206) Nlocal: 3867 ave 3874 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3624.5 ave 3630 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.63353e+06 ave 4.55036e+06 max 2.7167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7267061 Ave neighs/atom = 939.625 Ave special neighs/atom = 1.05741 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 1263 = # of frozen angles Setting up run ... Memory usage per processor = 45.8505 Mbytes Step C_1 TotEng E_pair 11000 424.76284 -828919.48 -836202.9 11100 291.13414 -806023.78 -812221.03 11200 301.67215 -813035.34 -819397.05 11300 292.74415 -824661.29 -830833.77 11400 292.94478 -814045.21 -820143.22 11500 300.32438 -806495.16 -812687.63 11600 296.44645 -808416.63 -814594.94 11700 296.52367 -812647.95 -818854.69 11800 292.04042 -800219.22 -806326.02 11900 301.25049 -813908.52 -820070.53 12000 298.36169 -819061.22 -825241.3 Loop time of 121.056 on 2 procs for 1000 steps with 7734 atoms Pair time (%) = 98.2685 (81.1759) Bond time (%) = 0.0361582 (0.0298689) Neigh time (%) = 0.280469 (0.231685) Comm time (%) = 21.3226 (17.6138) Outpt time (%) = 0.000932336 (0.000770167) Other time (%) = 1.14759 (0.947983) Nlocal: 3867 ave 3873 max 3861 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3628.5 ave 3640 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.62529e+06 ave 4.54563e+06 max 2.70494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7250579 Ave neighs/atom = 937.494 Ave special neighs/atom = 1.05741 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 = 45.0896 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 12000 198.88152 -819061.22 -825241.3 1262 0 0 0 0 0 0 12100 235.73751 -818359.14 -825851.65 1264 6117 5927 5923 98 6024 96 12200 244.82004 -809247.41 -816954.85 1260 12227 11830 11929 164 11936 166 12300 257.40644 -796319.95 -803840.01 1260 18312 17738 17867 243 17981 245 12400 258.66987 -812648.17 -821092.78 1261 24251 23484 23889 320 23966 321 12500 259.58833 -796952.78 -805642.51 1262 30096 29128 30002 410 29911 410 12600 251.70401 -814990.51 -823713.63 1260 36116 34956 35962 496 35834 498 12700 246.96652 -812928.6 -822028.1 1264 42037 40693 41969 592 41911 590 12800 253.40381 -796233.41 -805173.22 1266 48098 46572 47892 665 47959 661 12900 262.89438 -825687.57 -834583.74 1264 54190 52481 53923 756 53880 754 13000 263.75252 -804756.26 -813746.86 1264 60157 58228 59939 863 59932 861 13100 262.11037 -810471.28 -819126.57 1269 66023 63916 65970 945 65916 938 13200 259.01032 -819421.54 -827896.97 1260 72016 69717 72018 1036 71935 1038 13300 258.84139 -792115.4 -800823.51 1257 77898 75421 77995 1110 78065 1115 13400 255.789 -816626.63 -825050.31 1264 83840 81159 84033 1188 84017 1186 13500 260.57447 -807477.46 -816129.8 1271 89804 86946 90037 1298 90109 1289 13600 266.46566 -811668.27 -820483.74 1259 95779 92723 95940 1369 96165 1372 13700 267.46822 -801742.12 -810589.48 1263 101747 98521 101897 1466 102244 1465 13800 265.32347 -806077.08 -815030.62 1263 107763 104349 107923 1543 108258 1542 13900 270.04747 -811600.09 -820715.16 1261 113844 110245 113911 1628 114263 1629 14000 260.44875 -801845.06 -810883.01 1259 119894 116090 119857 1708 120192 1711 14100 263.13206 -812168.91 -821473.17 1260 125810 121811 125841 1787 126203 1789 14200 266.51367 -810743.7 -819895.52 1258 131802 127628 131903 1879 132275 1883 14300 267.47147 -822154.75 -831238.44 1264 137840 133455 137867 1977 138255 1975 14400 268.75804 -802554.94 -811630.8 1261 143688 139108 143905 2061 144378 2062 14500 266.01756 -812825.1 -821763.66 1257 149629 144850 149866 2142 150474 2147 14600 266.05885 -805855.52 -814837.36 1254 155615 150628 155883 2220 156461 2228 14700 269.16052 -813639.22 -822645.09 1255 161602 156418 161843 2289 162584 2296 14800 269.63768 -803222.6 -812187.09 1263 167634 162247 167855 2387 168568 2386 14900 272.29202 -808101.58 -817183.31 1256 173730 168115 173804 2470 174554 2476 15000 269.28721 -820672.7 -829669.84 1272 179826 174000 179732 2574 180443 2564 15100 270.9393 -801800.84 -810843.55 1254 185807 179799 185681 2667 186580 2675 15200 271.10677 -812731.76 -821931.02 1262 191827 185638 191674 2766 192649 2766 15300 263.90248 -802934.38 -812003.14 1261 197751 191357 197746 2864 198648 2865 15400 270.37332 -816588.03 -825735.28 1262 203812 197222 203880 2965 204472 2965 15500 264.68143 -824395.53 -833504.16 1251 209817 203036 209816 3041 210407 3052 15600 272.82174 -787637.92 -796753.03 1250 215776 208803 215700 3117 216388 3129 15700 268.56812 -809823.52 -818926.33 1257 221838 214689 221692 3198 222281 3203 15800 268.66269 -819176.36 -828342.74 1255 227955 220626 227775 3272 228165 3279 15900 273.652 -806827.07 -815964.65 1259 233925 226427 233758 3361 234250 3364 16000 269.31491 -812036.12 -821051.17 1256 239813 232139 239812 3457 240300 3463 16100 268.6284 -813389.59 -822548.13 1257 245769 237879 245854 3543 246277 3548 16200 274.5292 -808215.12 -817354.31 1257 251805 243721 251853 3613 252323 3618 16300 267.83823 -810489.76 -819633.66 1253 257768 249500 257830 3708 258310 3717 16400 266.65771 -808915.14 -817966.66 1257 263855 255388 263822 3796 264304 3801 16500 271.20151 -803671.79 -812862.21 1260 269883 261206 269934 3903 270219 3905 16600 268.11654 -819999.16 -829173.41 1252 275841 266958 275929 3988 276250 3998 16700 271.88705 -807126.13 -816304.78 1259 281819 272733 281913 4073 282184 4076 16800 273.11791 -814979.52 -824185.51 1253 287831 278550 287920 4163 288115 4172 16900 275.76963 -808510.86 -817751.46 1253 293741 284251 293976 4260 294188 4269 17000 268.78374 -813135.84 -822313.19 1251 299719 290038 300001 4356 300191 4367 17100 272.66068 -807850.42 -817026.99 1250 305592 295739 306022 4443 306210 4455 17200 271.22384 -804165.48 -813370.38 1253 311518 301464 312199 4534 312105 4543 17300 271.15131 -810847.35 -820060.03 1253 317567 307305 318262 4640 318029 4649 17400 275.0315 -818845.84 -828074.17 1253 323614 313148 324311 4723 323970 4732 17500 275.71216 -815307.69 -824571.21 1250 329705 319046 330273 4804 329975 4816 17600 273.19359 -801533.05 -810756.51 1255 335615 324763 336222 4893 336086 4900 17700 278.3724 -807005.73 -816243.17 1250 341638 330587 342265 4982 342000 4994 17800 277.36862 -818085.64 -827331.08 1260 347618 336389 348385 5074 347855 5076 17900 273.05578 -805457.27 -814599.64 1253 353537 342116 354381 5174 353916 5183 18000 272.65668 -806824.45 -816047.9 1255 359487 347886 360434 5273 359916 5280 18100 275.60633 -812108.51 -821258.61 1248 365449 353656 366466 5344 365968 5358 18200 271.85857 -810383.21 -819632.17 1249 371455 359446 372455 5437 371948 5450 18300 278.4949 -807044.23 -816253.68 1254 377385 365177 378488 5523 377917 5531 18400 273.42404 -810885.12 -820101.96 1245 383346 370944 384528 5605 383939 5622 18500 277.78643 -803855.59 -813110.4 1258 389386 376756 390481 5693 389903 5697 18600 271.69251 -808903.06 -818017.8 1248 395437 382623 396531 5770 395708 5784 18700 275.11776 -817759.89 -827050.86 1251 401445 388422 402516 5864 401746 5875 18800 272.6343 -809849.64 -819020.04 1247 407503 394285 408477 5948 407793 5963 18900 270.20592 -815105.45 -824341.86 1246 413397 400008 414436 6028 413845 6044 19000 277.4023 -817140.1 -826422.11 1258 419232 405627 420413 6119 419933 6123 19100 277.92945 -805459.61 -814762.01 1248 425187 411407 426311 6205 426030 6219 19200 272.88247 -823358.96 -832592.12 1245 431225 417267 432196 6286 432064 6303 19300 277.33725 -798772.13 -808001.15 1252 437159 423009 438215 6378 438101 6388 19400 279.92434 -807211.03 -816495.9 1244 443151 428786 444294 6442 444047 6460 19500 283.25514 -816022.31 -825302.83 1248 449169 434613 450151 6526 450190 6540 19600 276.33808 -812417.01 -821654.83 1244 455148 440379 456157 6610 456213 6628 19700 280.90562 -802228.59 -811365.38 1245 461156 446195 462150 6713 462197 6730 19800 276.18977 -818643.45 -827837.44 1247 467225 452075 468072 6793 468189 6808 19900 276.08511 -802092.35 -811315.54 1247 473294 457973 474141 6878 474133 6893 20000 276.44286 -819695.82 -828872.74 1242 479218 463705 480210 6968 480003 6988 20100 282.99693 -791858.8 -801153.55 1250 485128 469423 486195 7048 486010 7060 20200 276.45883 -815993.79 -825164.74 1250 491088 475199 492276 7141 492011 7153 20300 279.86561 -814540.3 -823710.08 1249 497181 481104 498308 7224 497971 7237 20400 285.17102 -801687.18 -810939.02 1251 503138 486865 504381 7322 503826 7333 20500 278.13238 -819615.89 -828807.51 1254 509049 492593 510469 7410 509869 7418 20600 278.25073 -803585.54 -812705.75 1252 515049 498397 516423 7501 515945 7511 20700 281.1844 -805177.46 -814360.16 1250 520969 504128 522418 7591 521887 7603 20800 282.35552 -811923.65 -821259.12 1244 526948 509922 528379 7679 527902 7697 20900 280.13397 -813908.55 -823172.04 1249 532943 515715 534446 7765 533872 7778 21000 280.09003 -806833.08 -816164 1248 538995 521563 540386 7860 539859 7874 21100 276.9113 -807192.54 -816409.55 1247 544938 527312 546472 7962 545758 7977 21200 276.69283 -812001.6 -821266.14 1248 550829 533030 552505 8052 551804 8066 21300 279.30023 -810605.45 -819874.92 1247 556769 538769 558476 8150 557884 8165 21400 277.62429 -819156.24 -828455.56 1242 562631 544448 564410 8232 564008 8252 21500 281.74669 -809070.73 -818421.79 1242 568694 550301 570414 8309 569983 8329 21600 281.03484 -804283.65 -813643.05 1243 574775 556175 576367 8384 575950 8403 21700 283.02605 -809033.97 -818379.28 1251 580676 561880 582407 8470 582046 8481 21800 283.17976 -815350.52 -824673.77 1249 586646 567654 588429 8563 588133 8576 21900 284.75576 -814751.37 -824123.24 1254 592748 573537 594301 8654 594064 8662 22000 284.08435 -813928.52 -823249.38 1245 598686 579272 600330 8740 600193 8757 Loop time of 2580.39 on 2 procs for 10000 steps with 7683 atoms Pair time (%) = 981.934 (38.0537) Bond time (%) = 1.9011 (0.0736747) Neigh time (%) = 140.651 (5.45077) Comm time (%) = 214.399 (8.30877) Outpt time (%) = 0.0268363 (0.00104001) Other time (%) = 1241.48 (48.1121) Nlocal: 3841.5 ave 3850 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3599.5 ave 3621 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.59599e+06 ave 4.51274e+06 max 2.67923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7191971 Ave neighs/atom = 936.089 Ave special neighs/atom = 1.05115 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 1246 = # of frozen angles Setting up run ... Memory usage per processor = 45.5624 Mbytes Step C_1 TotEng E_pair 22000 432.00453 -815899.62 -823249.38 22100 317.97192 -804061.89 -810526.38 22200 301.44757 -800368.51 -806704.71 22300 295.97653 -834983.72 -841182.22 22400 298.64151 -805570.61 -811819.75 22500 293.20305 -823575.91 -829739.19 22600 292.86923 -796721.56 -802832.25 22700 295.76561 -812052.85 -818279.88 22800 297.01509 -803491.98 -809675.36 22900 299.80505 -815410.21 -821636.3 23000 300.86694 -812252.38 -818438.84 Loop time of 120.054 on 2 procs for 1000 steps with 7683 atoms Pair time (%) = 97.4571 (81.1777) Bond time (%) = 0.0381987 (0.0318179) Neigh time (%) = 0.27989 (0.233137) Comm time (%) = 21.1519 (17.6187) Outpt time (%) = 0.000921249 (0.000767362) Other time (%) = 1.12606 (0.937963) Nlocal: 3841.5 ave 3855 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3603.5 ave 3611 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.5843e+06 ave 4.49239e+06 max 2.67621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7168594 Ave neighs/atom = 933.046 Ave special neighs/atom = 1.05115 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 = 44.8015 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 23000 200.5511 -812252.38 -818438.84 1245 0 0 0 0 0 0 23100 230.16074 -812396.65 -819775.77 1247 6117 5931 5923 99 6024 97 23200 249.41604 -807765.99 -815499.38 1242 12227 11825 11929 166 11936 169 23300 255.59923 -809632.71 -817214.22 1239 18312 17730 17867 245 17981 251 23400 259.97129 -798810.54 -807368.39 1243 24251 23478 23889 322 23966 324 23500 257.61829 -807124.62 -815935.26 1239 30096 29159 30002 412 29911 418 23600 244.64928 -818615.51 -827353.36 1246 36116 34989 35962 500 35834 499 23700 245.12387 -822477.99 -831650.24 1248 42037 40728 41969 597 41911 594 23800 254.20512 -809020 -818002.72 1243 48098 46606 47892 672 47959 674 23900 257.52987 -810494.47 -819423.71 1248 54190 52509 53923 764 53880 761 24000 256.55706 -825547.24 -834356.14 1246 60157 58282 59939 875 59932 874 24100 260.55134 -809600.35 -818180.47 1247 66023 63967 65970 960 65916 958 24200 257.49539 -798186.76 -806775.21 1239 72016 69754 72018 1051 71935 1057 24300 258.05511 -815406.12 -823968.54 1243 77898 75448 77995 1126 78065 1128 24400 261.72282 -822551.81 -831062.55 1245 83840 81194 84033 1205 84017 1205 24500 268.88249 -809266.94 -818033.68 1259 89804 86961 90037 1316 90109 1302 24600 263.50474 -805699.41 -814571.79 1244 95779 92741 95940 1389 96165 1390 24700 263.9645 -805875.31 -814838.28 1246 101747 98536 101897 1488 102244 1487 24800 259.87436 -809904.46 -818909.88 1249 107763 104368 107923 1563 108258 1559 24900 260.47449 -801802.94 -810863.52 1243 113844 110297 113911 1650 114263 1652 25000 263.92539 -812133.68 -821263.99 1247 119894 116162 119857 1732 120192 1730 25100 264.25109 -828738.07 -837919.03 1243 125810 121907 125841 1810 126203 1812 25200 266.73885 -796613.44 -805724.56 1245 131802 127692 131903 1902 132275 1902 25300 266.81855 -812513.17 -821469.54 1244 137840 133520 137867 2000 138255 2001 25400 268.15565 -812547.71 -821528.04 1250 143688 139184 143905 2085 144378 2080 25500 264.20791 -812820.18 -821544.96 1244 149629 144923 149866 2166 150474 2167 25600 265.69724 -808578.64 -817458.27 1239 155615 150733 155883 2246 156461 2252 25700 264.48709 -809128.31 -817885.15 1239 161602 156526 161843 2318 162584 2324 25800 268.65465 -811570.02 -820556.62 1248 167634 162368 167855 2416 168568 2413 25900 265.25888 -828263.46 -837149.76 1244 173730 168254 173804 2499 174554 2500 26000 269.63745 -806632.19 -815620.83 1261 179826 174167 179732 2603 180443 2587 26100 267.96542 -801390.03 -810478.65 1238 185807 179959 185681 2699 186580 2706 26200 269.52925 -818956.78 -828100.65 1248 191827 185776 191674 2799 192649 2796 26300 272.24167 -807095.92 -816266.16 1249 197751 191484 197746 2898 198648 2894 26400 275.64529 -814517.63 -823701.77 1238 203812 197344 203880 3001 204472 3008 26500 272.55024 -809976.24 -819088.64 1239 209817 203152 209816 3078 210407 3084 26600 266.93474 -813367.55 -822338.49 1233 215776 208934 215700 3156 216388 3168 26700 269.98587 -805739.53 -814733.74 1238 221838 214810 221692 3239 222281 3246 26800 271.40867 -816362.21 -825410.15 1238 227955 220719 227775 3316 228165 3323 26900 274.03085 -808917.18 -817877.17 1245 233925 226515 233758 3406 234250 3406 27000 270.9989 -815009.25 -823982.04 1240 239813 232205 239812 3503 240300 3508 27100 274.98189 -811302.36 -820345.58 1240 245769 237952 245854 3591 246277 3596 27200 277.51495 -793463.07 -802584.48 1244 251805 243794 251853 3662 252323 3663 27300 270.08507 -805898.83 -814902.12 1243 257768 249572 257830 3757 258310 3759 27400 271.67675 -828009.15 -837050.59 1243 263855 255440 263822 3846 264304 3848 27500 274.86795 -806856.48 -815982.08 1244 269883 261267 269934 3954 270219 3955 27600 272.58669 -801971.06 -811086.1 1234 275841 267031 275929 4039 276250 4050 27700 269.18973 -831464.66 -840649.84 1245 281819 272832 281913 4127 282184 4127 27800 271.29232 -820132.57 -829238.74 1237 287831 278643 287920 4217 288115 4225 27900 271.73327 -800216.2 -809366.74 1238 293741 284335 293976 4316 294188 4323 28000 275.72321 -797386.17 -806550.73 1234 299719 290122 300001 4411 300191 4422 28100 273.17582 -829663.79 -838763.14 1235 305592 295803 306022 4501 306210 4511 28200 276.11325 -816533.14 -825686.14 1237 311518 301527 312199 4593 312105 4601 28300 278.77126 -798748.98 -807826.38 1239 317567 307368 318262 4699 318029 4705 28400 268.73789 -816895.13 -826090.24 1238 323614 313194 324311 4782 323970 4789 28500 270.24131 -802259.05 -811370.73 1237 329705 319108 330273 4863 329975 4871 28600 273.31329 -817905.7 -827085.6 1242 335615 324850 336222 4953 336086 4956 28700 275.40784 -822257.34 -831491.31 1238 341638 330703 342265 5044 342000 5051 28800 279.64183 -798534.44 -807701.25 1246 347618 336487 348385 5136 347855 5135 28900 272.00339 -816421.77 -825556.64 1241 353537 342210 354381 5238 353916 5242 29000 270.14409 -802440.19 -811629.57 1237 359487 347974 360434 5336 359916 5344 29100 269.62797 -817610.43 -826698.55 1231 365449 353741 366466 5408 365968 5422 29200 276.13209 -811141.1 -820412.73 1232 371455 359547 372455 5502 371948 5515 29300 273.17551 -804705.95 -813871.7 1238 377385 365277 378488 5589 377917 5596 29400 273.69977 -821762.83 -830852.09 1230 383346 371058 384528 5671 383939 5686 29500 274.70239 -798983.39 -808272.32 1244 389386 376901 390481 5758 389903 5759 29600 270.14361 -809744.67 -818851.31 1231 395437 382741 396531 5835 395708 5849 29700 272.19022 -812345.13 -821579.76 1237 401445 388541 402516 5928 401746 5936 29800 274.6183 -822707.62 -831919.28 1234 407503 394390 408477 6013 407793 6024 29900 266.88854 -808437.78 -817537.16 1238 413397 400095 414436 6096 413845 6103 30000 278.64869 -813049.04 -822193.24 1240 419232 405728 420413 6188 419933 6193 30100 275.41998 -814627.42 -823692.18 1235 425187 411502 426311 6276 426030 6286 30200 278.85314 -801027.18 -810169.4 1230 431225 417336 432196 6359 432064 6374 30300 270.60766 -813413.59 -822446.43 1237 437159 423076 438215 6450 438101 6458 30400 274.95426 -805696.79 -814779 1234 443151 428878 444294 6515 444047 6526 30500 278.53859 -821202.6 -830305.29 1235 449169 434689 450151 6599 450190 6609 30600 279.98796 -796708.4 -805917.67 1231 455148 440467 456157 6682 456213 6696 30700 274.59788 -811847.88 -821029.45 1236 461156 446257 462150 6785 462197 6794 30800 279.11816 -822747.52 -832052.17 1243 467225 452112 468072 6866 468189 6868 30900 276.78885 -810811.78 -820036.09 1235 473294 457988 474141 6951 474133 6961 31000 279.7134 -808932.7 -818221.75 1230 479218 463712 480210 7042 480003 7057 31100 274.32681 -814364.34 -823553.05 1230 485128 469440 486195 7123 486010 7138 31200 274.74385 -810885.73 -820069.04 1232 491088 475208 492276 7216 492011 7229 31300 273.51281 -816457.79 -825640.23 1234 497181 481113 498308 7300 497971 7311 31400 271.91744 -805808.46 -815010.77 1234 503138 486874 504381 7400 503826 7411 31500 277.80006 -811563.35 -820781.52 1239 509049 492616 510469 7489 509869 7495 31600 280.37157 -825386.71 -834556.82 1232 515049 498439 516423 7582 515945 7595 31700 276.21713 -806614.05 -815709.74 1235 520969 504157 522418 7672 521887 7682 31800 279.56252 -800696.64 -809856.69 1233 526948 509939 528379 7761 527902 7773 31900 282.41106 -808058.02 -817185.81 1238 532943 515730 534446 7847 533872 7854 32000 278.59683 -810821.28 -820047.08 1235 538995 521549 540386 7945 539859 7955 32100 282.12016 -809383.84 -818682.07 1235 544938 527286 546472 8047 545758 8057 32200 281.34973 -798744.28 -808012.35 1240 550829 532997 552505 8138 551804 8143 32300 275.52409 -821106.63 -830255.66 1229 556769 538752 558476 8238 557884 8254 32400 279.29534 -816844 -826234.12 1228 562631 544438 564410 8320 564008 8337 32500 278.24695 -805031.52 -814294.27 1227 568694 550274 570414 8400 569983 8418 32600 275.74536 -793846.73 -803100.43 1232 574775 556173 576367 8477 575950 8490 32700 283.58722 -820098.29 -829393.58 1234 580676 561874 582407 8563 582046 8574 32800 273.98947 -817087.52 -826271.85 1235 586646 567665 588429 8658 588133 8668 32900 279.3709 -800833.68 -810046.46 1235 592748 573585 594301 8750 594064 8760 33000 279.44702 -808864.22 -818094.87 1232 598686 579340 600330 8836 600193 8849 Loop time of 2541.36 on 2 procs for 10000 steps with 7644 atoms Pair time (%) = 975.383 (38.3803) Bond time (%) = 1.83364 (0.0721518) Neigh time (%) = 139.745 (5.49883) Comm time (%) = 211.87 (8.33685) Outpt time (%) = 0.026462 (0.00104125) Other time (%) = 1212.5 (47.7108) Nlocal: 3822 ave 3834 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3593 ave 3599 max 3587 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.57428e+06 ave 4.48229e+06 max 2.66626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7148552 Ave neighs/atom = 935.185 Ave special neighs/atom = 1.04631 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 1233 = # of frozen angles Setting up run ... Memory usage per processor = 45.2755 Mbytes Step C_1 TotEng E_pair 33000 423.65212 -810808.82 -818094.87 33100 302.89546 -811656.79 -817973.13 33200 296.99936 -804667.39 -810909.97 33300 297.94163 -811185.81 -817383.68 33400 299.71269 -813818.24 -820072.68 33500 295.59302 -819835.26 -825964.18 33600 289.74123 -801951.14 -808126.34 33700 292.09097 -801727.05 -807876.57 33800 291.0594 -821817.96 -827963.29 33900 297.50697 -807624.2 -813780.6 34000 295.26809 -811298.92 -817488.4 Loop time of 119.145 on 2 procs for 1000 steps with 7644 atoms Pair time (%) = 96.7226 (81.1808) Bond time (%) = 0.0333588 (0.0279986) Neigh time (%) = 0.417506 (0.350419) Comm time (%) = 20.8254 (17.4791) Outpt time (%) = 0.000889778 (0.000746805) Other time (%) = 1.14493 (0.960961) Nlocal: 3822 ave 3823 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3593.5 ave 3603 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.56612e+06 ave 4.47922e+06 max 2.65301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7132235 Ave neighs/atom = 933.05 Ave special neighs/atom = 1.04631 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 = 44.5146 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 34000 196.81876 -811298.92 -817488.4 1232 0 0 0 0 0 0 34100 231.61076 -813803.85 -821153.68 1235 6117 5952 5923 101 6024 98 34200 247.49194 -820882.26 -828518.77 1229 12227 11881 11929 169 11936 172 34300 259.17568 -802832.09 -810431.23 1230 18312 17769 17867 248 17981 250 34400 259.74238 -805223.47 -813592.95 1223 24251 23523 23889 327 23966 336 34500 255.64359 -817160.77 -825778.47 1230 30096 29173 30002 419 29911 421 34600 250.73619 -811327.61 -820016.66 1230 36116 35024 35962 507 35834 509 34700 251.07517 -806256.54 -815299.46 1233 42037 40767 41969 605 41911 604 34800 253.47723 -814857.54 -823798.38 1230 48098 46638 47892 681 47959 683 34900 263.68567 -802589.42 -811452.81 1230 54190 52526 53923 774 53880 776 35000 256.18186 -821439.09 -830334.75 1234 60157 58314 59939 885 59932 883 35100 260.43477 -814118.12 -822839.97 1233 66023 64001 65970 974 65916 973 35200 263.20834 -805003.59 -813685.01 1227 72016 69801 72018 1068 71935 1073 35300 261.50978 -800414.22 -809080.96 1226 77898 75504 77995 1146 78065 1152 35400 260.52144 -819074 -827539.14 1226 83840 81262 84033 1224 84017 1230 35500 270.51222 -813187.12 -821986.78 1240 89804 87029 90037 1337 90109 1329 35600 268.26393 -810234.52 -818956.49 1229 95779 92815 95940 1411 96165 1414 35700 267.8626 -804692.37 -813486.69 1228 101747 98624 101897 1509 102244 1513 35800 271.53295 -811948.2 -820993.11 1231 107763 104447 107923 1586 108258 1587 35900 268.72301 -809652.38 -818639 1227 113844 110343 113911 1673 114263 1678 36000 270.35141 -797396.48 -806355.68 1227 119894 116175 119857 1756 120192 1761 36100 269.48772 -817968.72 -827208.28 1228 125810 121906 125841 1835 126203 1839 36200 267.15064 -804566.15 -813665.27 1230 131802 127718 131903 1928 132275 1930 36300 267.3372 -818693.83 -827786.41 1228 137840 133550 137867 2030 138255 2034 36400 268.93431 -810016.52 -819114.03 1229 143688 139203 143905 2117 144378 2120 36500 270.43835 -796212.79 -805193.84 1227 149629 144964 149866 2198 150474 2203 36600 267.4588 -810355.24 -819253.33 1228 155615 150766 155883 2279 156461 2283 36700 272.32226 -807027.86 -815980.68 1223 161602 156573 161843 2352 162584 2361 36800 273.78961 -823438.99 -832396.76 1231 167634 162403 167855 2450 168568 2451 36900 273.76858 -811747.47 -820768.48 1228 173730 168280 173804 2537 174554 2541 37000 269.45254 -797667.99 -806615.04 1246 179826 174202 179732 2641 180443 2627 37100 275.7529 -804965.37 -813955.45 1228 185807 180005 185681 2737 186580 2741 37200 274.12929 -818276.7 -827438.54 1237 191827 185830 191674 2838 192649 2833 37300 275.16973 -805720.02 -814730.03 1227 197751 191551 197746 2939 198648 2944 37400 276.05839 -819297.29 -828376.78 1227 203812 197403 203880 3042 204472 3047 37500 274.28488 -805940.64 -815111.12 1226 209817 203207 209816 3120 210407 3126 37600 273.6823 -814750.69 -823816.78 1222 215776 208988 215700 3197 216388 3207 37700 275.89893 -806272.9 -815316.91 1231 221838 214851 221692 3280 222281 3281 37800 272.61127 -814048.27 -823105.51 1226 227955 220771 227775 3356 228165 3362 37900 274.20889 -805344.75 -814303.89 1229 233925 226577 233758 3449 234250 3452 38000 272.34661 -807949.86 -816825.3 1225 239813 232253 239812 3546 240300 3553 38100 281.3902 -811614.73 -820720.2 1230 245769 238024 245854 3634 246277 3636 38200 283.36523 -809213.26 -818294.16 1225 251805 243868 251853 3708 252323 3715 38300 279.03931 -809409.3 -818437.8 1233 257768 249649 257830 3803 258310 3802 38400 284.31914 -800133.86 -809263.86 1226 263855 255553 263822 3893 264304 3899 38500 280.28367 -816789.41 -825936.59 1227 269883 261384 269934 4002 270219 4007 38600 273.41991 -802607.35 -811631.03 1225 275841 267165 275929 4087 276250 4094 38700 271.51113 -807602.89 -816652.03 1232 281819 272956 281913 4176 282184 4176 38800 270.14145 -814211.96 -823352.65 1221 287831 278776 287920 4268 288115 4279 38900 273.47855 -811632.32 -820680.86 1230 293741 284480 293976 4367 294188 4369 39000 271.92838 -814368.13 -823417.96 1220 299719 290245 300001 4465 300191 4477 39100 279.19776 -806654.27 -815813.47 1219 305592 295933 306022 4556 306210 4569 39200 277.73042 -810772.72 -819824.85 1228 311518 301656 312199 4652 312105 4656 39300 279.33386 -816138.01 -825271.42 1226 317567 307501 318262 4759 318029 4765 39400 273.65313 -810319.67 -819320.7 1222 323614 313354 324311 4843 323970 4853 39500 273.78544 -808379.29 -817341.51 1223 329705 319249 330273 4924 329975 4933 39600 277.13302 -818804.42 -827893.4 1221 335615 324967 336222 5014 336086 5025 39700 279.81307 -803931.23 -813052.9 1226 341638 330807 342265 5104 342000 5110 39800 276.90749 -799253.02 -808382.59 1227 347618 336610 348385 5197 347855 5202 39900 274.42252 -822917.43 -832036.35 1223 353537 342338 354381 5299 353916 5308 40000 274.97928 -799431.68 -808568.85 1223 359487 348094 360434 5398 359916 5407 40100 274.1857 -815621.4 -824618.8 1214 365449 353871 366466 5471 365968 5489 40200 273.11636 -811317.49 -820421.98 1219 371455 359684 372455 5566 371948 5579 40300 272.08355 -808114.44 -817092.25 1222 377385 365411 378488 5655 377917 5665 40400 275.27347 -813906.56 -823022.46 1212 383346 371172 384528 5739 383939 5759 40500 276.13881 -813529.21 -822572.84 1223 389386 377020 390481 5830 389903 5839 40600 270.38746 -800840.72 -809784.33 1217 395437 382861 396531 5910 395708 5925 40700 274.84394 -803958.09 -812988.08 1217 401445 388682 402516 6008 401746 6023 40800 272.46138 -813324.96 -822407.9 1213 407503 394540 408477 6093 407793 6112 40900 274.75881 -822471.05 -831574.42 1215 413397 400257 414436 6177 413845 6194 41000 274.46392 -797522.76 -806684.13 1224 419232 405882 420413 6274 419933 6282 41100 278.07014 -808092.96 -817385.17 1221 425187 411644 426311 6364 426030 6375 41200 275.86423 -815774.63 -824903.81 1214 431225 417478 432196 6449 432064 6467 41300 278.9437 -814858.72 -824033.48 1223 437159 423235 438215 6542 438101 6551 41400 274.74852 -793579.45 -802682.18 1217 443151 429022 444294 6607 444047 6622 41500 270.01434 -804843.6 -814005.58 1218 449169 434870 450151 6691 450190 6705 41600 272.33276 -820919.85 -829960.27 1213 455148 440682 456157 6776 456213 6795 41700 277.76716 -801406.53 -810555.31 1211 461156 446498 462150 6881 462197 6902 41800 278.59222 -803489.36 -812566.85 1218 467225 452353 468072 6965 468189 6979 41900 274.14556 -807126.06 -816232.97 1214 473294 458223 474141 7050 474133 7068 42000 270.8738 -821105.83 -830116.26 1217 479218 463956 480210 7143 480003 7158 42100 278.65005 -811845.57 -821099.47 1210 485128 469659 486195 7223 486010 7245 42200 280.07472 -800850.69 -810071.58 1222 491088 475435 492276 7317 492011 7327 42300 278.67764 -812120.84 -821249.66 1214 497181 481331 498308 7405 497971 7423 42400 277.89501 -812178.46 -821281.44 1217 503138 487088 504381 7509 503826 7524 42500 276.12275 -802548.55 -811754.64 1217 509049 492798 510469 7600 509869 7615 42600 277.63874 -826737.56 -835932.47 1214 515049 498610 516423 7695 515945 7713 42700 279.40311 -820347.67 -829523.68 1218 520969 504314 522418 7786 521887 7800 42800 275.96409 -801873.23 -811010.54 1214 526948 510095 528379 7876 527902 7894 42900 276.65308 -820031.92 -829258.35 1216 532943 515904 534446 7966 533872 7982 43000 275.97716 -805591.33 -814671.26 1219 538995 521754 540386 8065 539859 8078 43100 281.82475 -806029.99 -815281.51 1214 544938 527503 546472 8169 545758 8187 43200 276.78655 -814177.98 -823341.53 1214 550829 533222 552505 8260 551804 8278 43300 278.25691 -811769.71 -820854.03 1217 556769 538978 558476 8362 557884 8377 43400 278.38009 -802053.41 -811238.92 1211 562631 544661 564410 8445 564008 8466 43500 279.92411 -815607.18 -824878.01 1213 568694 550515 570414 8528 569983 8547 43600 282.85825 -808254.77 -817471.1 1210 574775 556386 576367 8607 575950 8629 43700 282.42711 -809348.66 -818597.6 1220 580676 562084 582407 8694 582046 8706 43800 283.66244 -801384.58 -810698.21 1218 586646 567877 588429 8789 588133 8803 43900 279.96498 -813340.98 -822524.33 1220 592748 573761 594301 8883 594064 8895 44000 279.05246 -805244.72 -814415.7 1217 598686 579483 600330 8970 600193 8985 Loop time of 2548.57 on 2 procs for 10000 steps with 7599 atoms Pair time (%) = 970.003 (38.0606) Bond time (%) = 1.84005 (0.0721994) Neigh time (%) = 138.704 (5.44243) Comm time (%) = 209.677 (8.22724) Outpt time (%) = 0.0264001 (0.00103588) Other time (%) = 1228.32 (48.1964) Nlocal: 3799.5 ave 3815 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3554 ave 3559 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.53648e+06 ave 4.43052e+06 max 2.64244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7072964 Ave neighs/atom = 930.776 Ave special neighs/atom = 1.04066 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 1218 = # of frozen angles Setting up run ... Memory usage per processor = 44.9897 Mbytes Step C_1 TotEng E_pair 44000 423.7973 -807228.27 -814415.7 44100 309.60755 -798877.29 -805215.09 44200 302.81053 -810180.5 -816436.4 44300 300.80888 -829175.33 -835358.7 44400 299.84438 -820950.56 -827204.87 44500 297.89415 -810119.23 -816278.53 44600 290.0381 -807331.56 -813429.2 44700 302.66421 -809661.78 -815887.17 44800 301.28571 -829184.36 -835374.61 44900 302.08114 -805092.14 -811285.3 45000 289.17249 -794094.53 -800233.12 Loop time of 118.921 on 2 procs for 1000 steps with 7599 atoms Pair time (%) = 96.4764 (81.1265) Bond time (%) = 0.0354664 (0.0298235) Neigh time (%) = 0.416643 (0.350353) Comm time (%) = 20.8871 (17.5639) Outpt time (%) = 0.00943553 (0.00793429) Other time (%) = 1.09591 (0.921547) Nlocal: 3799.5 ave 3825 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3555 ave 3561 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.528e+06 ave 4.41016e+06 max 2.64585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7056005 Ave neighs/atom = 928.544 Ave special neighs/atom = 1.04066 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 = 44.2289 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 45000 192.75525 -794094.53 -800233.12 1217 0 0 0 0 0 0 45100 228.41442 -817057.06 -824382.81 1215 6117 5927 5923 101 6024 103 45200 242.76573 -828945.59 -836612.74 1216 12227 11835 11929 170 11936 171 45300 257.81627 -799686.53 -807185.6 1213 18312 17722 17867 249 17981 253 45400 252.4752 -793810.25 -802027.76 1207 24251 23491 23889 328 23966 338 45500 255.4039 -824383.87 -833069.41 1214 30096 29150 30002 420 29911 423 45600 250.27725 -813419.37 -822067.19 1213 36116 34960 35962 508 35834 512 45700 245.85224 -800289.04 -809234.95 1213 42037 40674 41969 607 41911 611 45800 255.78964 -815568.35 -824502.22 1213 48098 46538 47892 686 47959 690 45900 260.60567 -809670.29 -818456.26 1216 54190 52442 53923 779 53880 780 46000 258.28581 -803887.59 -812673.07 1214 60157 58193 59939 895 59932 898 46100 258.60787 -812768.32 -821158.83 1216 66023 63894 65970 984 65916 985 46200 259.08592 -822162.71 -830664.8 1214 72016 69712 72018 1080 71935 1083 46300 261.60362 -804182.64 -812675.2 1208 77898 75414 77995 1159 78065 1168 46400 261.54686 -811981.81 -820371.6 1218 83840 81169 84033 1238 84017 1237 46500 269.49858 -802328.34 -810943.84 1222 89804 86954 90037 1351 90109 1346 46600 262.90736 -809545.52 -818200.4 1210 95779 92732 95940 1425 96165 1432 46700 267.56804 -816525.51 -825221.03 1217 101747 98534 101897 1527 102244 1527 46800 263.97026 -790544.34 -799377.8 1209 107763 104359 107923 1606 108258 1614 46900 266.5774 -828187.47 -837131.5 1207 113844 110258 113911 1696 114263 1706 47000 263.88058 -806587.95 -815498.12 1211 119894 116127 119857 1779 120192 1785 47100 264.39552 -807689.71 -816644.12 1208 125810 121853 125841 1860 126203 1869 47200 263.04431 -805729.13 -814643.25 1215 131802 127674 131903 1955 132275 1957 47300 261.73275 -823211.69 -832093.44 1214 137840 133518 137867 2057 138255 2060 47400 268.6077 -798486.09 -807434.38 1212 143688 139182 143905 2146 144378 2151 47500 269.19025 -809395.12 -818258.77 1205 149629 144900 149866 2230 150474 2242 47600 273.56239 -817628.17 -826449.04 1201 155615 150679 155883 2314 156461 2330 47700 263.28296 -797600.52 -806341.34 1209 161602 156495 161843 2388 162584 2396 47800 266.84225 -813008.49 -821824.93 1213 167634 162349 167855 2486 168568 2490 47900 266.5659 -816288.26 -825130.15 1210 173730 168264 173804 2575 174554 2582 48000 263.16907 -802217.28 -811081.7 1224 179826 174170 179732 2682 180443 2675 48100 266.03787 -803638.15 -812505.01 1208 185807 179964 185681 2779 186580 2788 48200 265.73319 -813773.4 -822728.55 1212 191827 185775 191674 2880 192649 2885 48300 266.87876 -811746.96 -820643.54 1210 197751 191512 197746 2987 198648 2994 48400 264.69249 -800266.87 -809192.96 1209 203812 197363 203880 3093 204472 3101 48500 273.14564 -812817.8 -821852.57 1206 209817 203158 209816 3175 210407 3186 48600 272.62298 -808484.81 -817494.93 1199 215776 208938 215700 3252 216388 3270 48700 270.46985 -815348.47 -824354.41 1207 221838 214804 221692 3336 222281 3346 48800 271.97413 -815620.82 -824545.63 1205 227955 220739 227775 3414 228165 3426 48900 273.19644 -799705.08 -808605.61 1212 233925 226532 233758 3508 234250 3513 49000 270.43808 -810803.34 -819715.75 1210 239813 232217 239812 3607 240300 3614 49100 271.19289 -816516.92 -825464.97 1214 245769 237971 245854 3697 246277 3700 49200 268.79803 -812284.41 -821252.77 1208 251805 243798 251853 3772 252323 3781 49300 272.59271 -801799.17 -810751.61 1208 257768 249574 257830 3867 258310 3876 49400 276.58328 -809886.98 -818861.59 1208 263855 255447 263822 3959 264304 3968 49500 277.57076 -825746.44 -834772.93 1212 269883 261270 269934 4069 270219 4074 49600 275.96246 -809727.55 -818698.43 1205 275841 267041 275929 4156 276250 4168 49700 276.87218 -819663.27 -828697.73 1219 281819 272814 281913 4245 282184 4243 49800 274.38208 -785414.71 -794463.63 1210 287831 278646 287920 4337 288115 4344 49900 273.92796 -825858.87 -834792.64 1210 293741 284366 293976 4437 294188 4444 50000 274.09736 -803883.9 -812829.73 1201 299719 290142 300001 4535 300191 4551 50100 280.88515 -821492.18 -830545.98 1209 305592 295842 306022 4629 306210 4637 50200 273.3595 -800648.07 -809712.84 1212 311518 301576 312199 4726 312105 4731 50300 273.07417 -795634.81 -804697.31 1211 317567 307422 318262 4833 318029 4839 50400 273.63921 -827404.19 -836531.14 1203 323614 313286 324311 4919 323970 4933 50500 274.21254 -801918.78 -810931.11 1208 329705 319167 330273 5000 329975 5009 50600 274.57465 -802526.24 -811591.44 1209 335615 324885 336222 5092 336086 5100 50700 278.69964 -811190.73 -820230.84 1209 341638 330719 342265 5182 342000 5190 50800 273.14098 -818067.73 -827034.84 1211 347618 336511 348385 5276 347855 5282 50900 276.3742 -809716.48 -818838.39 1214 353537 342254 354381 5378 353916 5381 51000 273.90584 -811246.58 -820245.69 1210 359487 348034 360434 5481 359916 5488 51100 274.38407 -801217.45 -810198.79 1204 365449 353828 366466 5554 365968 5567 51200 272.62265 -813732.98 -822645.91 1209 371455 359646 372455 5651 371948 5659 51300 280.03517 -802374.95 -811401.65 1207 377385 365386 378488 5741 377917 5751 51400 277.29635 -812959.48 -821999.04 1209 383346 371167 384528 5824 383939 5832 51500 280.57973 -810391.82 -819456.88 1209 389386 377006 390481 5916 389903 5924 51600 279.41209 -816966.58 -826015.93 1205 395437 382855 396531 5997 395708 6009 51700 278.15604 -815658.13 -824692.53 1211 401445 388665 402516 6096 401746 6102 51800 281.43741 -804370.15 -813402.71 1201 407503 394522 408477 6181 407793 6197 51900 279.32947 -816191.24 -825309.32 1199 413397 400236 414436 6267 413845 6285 52000 276.18253 -817851.43 -826919.22 1212 419232 405876 420413 6364 419933 6369 52100 282.16842 -808750.85 -817988.06 1211 425187 411639 426311 6455 426030 6461 52200 281.17107 -795963.95 -805123.83 1203 431225 417471 432196 6541 432064 6555 52300 284.64369 -828101.01 -837217.69 1207 437159 423238 438215 6633 438101 6643 52400 288.42795 -809977.53 -819026.92 1199 443151 429036 444294 6699 444047 6717 52500 279.26869 -814463.39 -823525.24 1203 449169 434880 450151 6784 450190 6798 52600 281.2844 -804208.59 -813303.76 1199 455148 440661 456157 6869 456213 6887 52700 282.98321 -814432.42 -823469.22 1202 461156 446447 462150 6977 462197 6992 52800 280.74462 -796625.51 -805680.87 1206 467225 452287 468072 7063 468189 7074 52900 277.75275 -808386.25 -817378.75 1200 473294 458158 474141 7150 474133 7167 53000 277.88052 -821667.7 -830776.78 1194 479218 463867 480210 7243 480003 7266 53100 274.03234 -802344.15 -811489.37 1198 485128 469579 486195 7323 486010 7342 53200 274.50198 -807780.99 -816811.9 1201 491088 475353 492276 7417 492011 7433 53300 276.96852 -810879.15 -819903.1 1197 497181 481258 498308 7508 497971 7528 53400 272.31467 -811894.4 -820879.59 1205 503138 487011 504381 7612 503826 7624 53500 280.85596 -814499.77 -823552.6 1205 509049 492760 510469 7704 509869 7716 53600 283.4699 -818392.36 -827487.01 1202 515049 498581 516423 7800 515945 7815 53700 280.03532 -800156.38 -809240.07 1206 520969 504323 522418 7891 521887 7902 53800 277.94756 -798729.68 -807721.1 1200 526948 510112 528379 7984 527902 8001 53900 281.74942 -812078.27 -821140.92 1207 532943 515902 534446 8075 533872 8085 54000 278.11779 -812259.34 -821300.5 1206 538995 521746 540386 8174 539859 8185 54100 282.86147 -789266.14 -798442.73 1203 544938 527502 546472 8278 545758 8292 54200 278.88398 -832513.44 -841645.04 1204 550829 533213 552505 8369 551804 8382 54300 275.10615 -807015.77 -816084.01 1196 556769 538945 558476 8472 557884 8493 54400 280.39155 -801448.71 -810521.94 1192 562631 544647 564410 8559 564008 8584 54500 275.48513 -811408.67 -820519.68 1193 568694 550536 570414 8643 569983 8667 54600 280.03418 -809233.97 -818389.63 1195 574775 556421 576367 8721 575950 8743 54700 282.8683 -815123.21 -824341.61 1204 580676 562119 582407 8810 582046 8823 54800 281.83199 -804821.37 -814042.58 1202 586646 567906 588429 8906 588133 8921 54900 274.20939 -808979.04 -818069.31 1201 592748 573793 594301 9001 594064 9017 55000 280.54114 -818119.18 -827272.63 1200 598686 579539 600330 9091 600193 9108 Loop time of 2522.68 on 2 procs for 10000 steps with 7548 atoms Pair time (%) = 963.694 (38.2012) Bond time (%) = 1.85862 (0.0736766) Neigh time (%) = 137.524 (5.45152) Comm time (%) = 208.042 (8.24689) Outpt time (%) = 0.0264463 (0.00104834) Other time (%) = 1211.53 (48.0256) Nlocal: 3774 ave 3778 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3544 ave 3551 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.50843e+06 ave 4.39935e+06 max 2.61751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7016864 Ave neighs/atom = 929.632 Ave special neighs/atom = 1.03418 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 1201 = # of frozen angles Setting up run ... Memory usage per processor = 44.7055 Mbytes Step C_1 TotEng E_pair 55000 426.83417 -820045.43 -827272.63 55100 308.43448 -807923.47 -814243.56 55200 303.12303 -803252.71 -809473.2 55300 295.43993 -819597.94 -825724.5 55400 295.73985 -802757.84 -808848.99 55500 290.24624 -816158.52 -822256.31 55600 289.88195 -807987.13 -814172.11 55700 299.00892 -808340.58 -814514.56 55800 299.00227 -803223.17 -809428.61 55900 306.25946 -809544.71 -815683.55 56000 302.93356 -808938.86 -815096.84 Loop time of 117.847 on 2 procs for 1000 steps with 7548 atoms Pair time (%) = 95.5959 (81.1183) Bond time (%) = 0.0365437 (0.0310093) Neigh time (%) = 0.269778 (0.228921) Comm time (%) = 20.8679 (17.7076) Outpt time (%) = 0.000969291 (0.000822496) Other time (%) = 1.0764 (0.913382) Nlocal: 3774 ave 3779 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3542.5 ave 3549 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.50119e+06 ave 4.39298e+06 max 2.6094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7002383 Ave neighs/atom = 927.714 Ave special neighs/atom = 1.03418 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 = 44.3261 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 56000 201.92765 -808938.86 -815096.84 1200 0 0 0 0 0 0 56100 232.49098 -815780.75 -823033.05 1200 6117 5951 5923 100 6024 100 56200 244.91181 -811177.04 -818673.63 1195 12227 11841 11929 169 11936 174 56300 254.79489 -796586.74 -804013.54 1195 18312 17737 17867 252 17981 257 56400 264.0089 -800622.33 -808892.38 1189 24251 23486 23889 332 23966 343 56500 257.60398 -816660.04 -825176.39 1193 30096 29117 30002 425 29911 432 56600 250.93502 -813487.56 -822036.2 1192 36116 34930 35962 515 35834 523 56700 245.22162 -811956.1 -820860.85 1189 42037 40644 41969 615 41911 626 56800 245.60193 -799987.86 -808789 1191 48098 46511 47892 693 47959 702 56900 255.61637 -813497.32 -822318.69 1195 54190 52405 53923 786 53880 791 57000 257.0327 -816115.07 -824852.91 1195 60157 58184 59939 904 59932 909 57100 257.35813 -814333.64 -822866.34 1197 66023 63888 65970 993 65916 996 57200 256.34362 -816928.18 -825367.56 1187 72016 69676 72018 1090 71935 1103 57300 258.17624 -801202.58 -809691.92 1190 77898 75378 77995 1169 78065 1179 57400 257.40758 -809789.12 -818234.13 1191 83840 81131 84033 1251 84017 1260 57500 262.7473 -810575.8 -819094.58 1200 89804 86896 90037 1364 90109 1364 57600 260.58369 -821174.82 -829852.56 1191 95779 92704 95940 1439 96165 1448 57700 266.34245 -810119.82 -818788.86 1190 101747 98480 101897 1541 102244 1551 57800 265.18471 -809322.22 -818147.97 1192 107763 104322 107923 1624 108258 1632 57900 260.12804 -810255.48 -819048.98 1188 113844 110224 113911 1718 114263 1730 58000 265.11439 -810928.66 -819868.99 1186 119894 116049 119857 1804 120192 1818 58100 262.98446 -811646.05 -820606.18 1192 125810 121782 125841 1885 126203 1893 58200 258.05021 -811234.49 -820184.61 1190 131802 127599 131903 1983 132275 1993 58300 261.62187 -808005.38 -816855.3 1192 137840 133453 137867 2087 138255 2095 58400 264.91914 -808282.96 -817150.9 1197 143688 139109 143905 2177 144378 2180 58500 268.358 -807189.99 -816044.1 1183 149629 144871 149866 2264 150474 2281 58600 265.53282 -817688.15 -826564.38 1179 155615 150639 155883 2352 156461 2373 58700 260.6923 -808729.6 -817514.92 1183 161602 156438 161843 2430 162584 2447 58800 263.32983 -809363.05 -818145.62 1188 167634 162273 167855 2530 168568 2542 58900 267.02627 -801034.39 -809788.53 1188 173730 168170 173804 2620 174554 2632 59000 270.37608 -827399.96 -836307.88 1203 179826 174070 179732 2728 180443 2725 59100 266.77674 -812509.58 -821328.27 1186 185807 179848 185681 2826 186580 2840 59200 273.06955 -804241.53 -813159.9 1197 191827 185702 191674 2931 192649 2934 59300 269.29913 -809208.18 -818123.28 1185 197751 191435 197746 3038 198648 3053 59400 268.65013 -804980.89 -813736.34 1186 203812 197266 203880 3145 204472 3159 59500 269.37061 -813607.19 -822507.68 1182 209817 203079 209816 3228 210407 3246 59600 274.65593 -811105.51 -820030.16 1179 215776 208809 215700 3305 216388 3326 59700 271.81857 -813885.71 -822777.23 1185 221838 214660 221692 3390 222281 3405 59800 273.09918 -799014.55 -807838.61 1183 227955 220575 227775 3470 228165 3487 59900 273.96045 -811563.92 -820456.75 1187 233925 226373 233758 3562 234250 3575 60000 274.14491 -821113.12 -829866.53 1185 239813 232037 239812 3662 240300 3677 60100 271.42672 -800519.82 -809333.06 1184 245769 237819 245854 3754 246277 3770 60200 269.45057 -812101.88 -821011.11 1180 251805 243673 251853 3832 252323 3852 60300 270.02975 -806783.42 -815576.8 1183 257768 249434 257830 3928 258310 3945 60400 276.2996 -809803.2 -818781.05 1183 263855 255313 263822 4021 264304 4038 60500 271.56023 -805710.64 -814601.88 1180 269883 261143 269934 4133 270219 4153 60600 276.214 -811522.91 -820557.31 1183 275841 266896 275929 4221 276250 4238 60700 276.16558 -811593.82 -820556.49 1192 281819 272696 281913 4313 282184 4321 60800 274.99983 -804887.11 -813784.33 1179 287831 278494 287920 4407 288115 4428 60900 269.1245 -817238.64 -826166.61 1183 293741 284193 293976 4509 294188 4526 61000 275.44346 -808592.79 -817457.41 1171 299719 289964 300001 4609 300191 4638 61100 269.66494 -809719.87 -818568.99 1180 305592 295625 306022 4706 306210 4726 61200 274.11074 -813968.55 -822856.35 1181 311518 301339 312199 4808 312105 4827 61300 273.93923 -803169.5 -811913.57 1178 317567 307194 318262 4919 318029 4941 61400 275.27964 -817216.53 -826134.45 1176 323614 313055 324311 5008 323970 5032 61500 274.22449 -811447.37 -820207.5 1174 329705 318948 330273 5094 329975 5120 61600 278.18927 -791087.65 -800058.85 1180 335615 324690 336222 5190 336086 5210 61700 273.7943 -812101.98 -820989.63 1182 341638 330546 342265 5283 342000 5301 61800 270.47601 -808749.33 -817660.4 1186 347618 336344 348385 5377 347855 5391 61900 272.53513 -815646.65 -824551.48 1178 353537 342073 354381 5484 353916 5506 62000 268.06609 -796009.7 -805049.75 1176 359487 347844 360434 5590 359916 5614 62100 268.94835 -801675.27 -810661.09 1168 365449 353612 366466 5664 365968 5696 62200 271.48773 -821140.06 -830020.54 1177 371455 359436 372455 5765 371948 5788 62300 270.84835 -814907.8 -823829.29 1175 377385 365183 378488 5856 377917 5881 62400 268.74164 -789380.98 -798338.78 1175 383346 370935 384528 5942 383939 5967 62500 268.85295 -816341.25 -825249.39 1182 389386 376774 390481 6037 389903 6055 62600 276.35221 -811100.57 -820012.22 1174 395437 382629 396531 6122 395708 6148 62700 270.3778 -811119.61 -820072.45 1177 401445 388427 402516 6224 401746 6247 62800 272.22817 -797361.26 -806214.05 1173 407503 394310 408477 6311 407793 6338 62900 277.68282 -811396.51 -820387.49 1174 413397 400036 414436 6396 413845 6422 63000 275.56671 -813050.29 -822070.37 1183 419232 405677 420413 6495 419933 6512 63100 272.36922 -810548.53 -819432.59 1174 425187 411447 426311 6590 426030 6616 63200 274.62332 -810794.62 -819722.38 1170 431225 417281 432196 6680 432064 6710 63300 273.57544 -808670.42 -817520.15 1183 437159 423034 438215 6775 438101 6792 63400 276.81994 -816986.02 -825952.06 1173 443151 428813 444294 6843 444047 6870 63500 271.82146 -807626.38 -816596.3 1174 449169 434644 450151 6930 450190 6956 63600 277.90231 -810778.75 -819763.9 1170 455148 440436 456157 7018 456213 7048 63700 277.92261 -817166.41 -826147.33 1173 461156 446248 462150 7126 462197 7153 63800 280.43159 -800014.28 -808985.98 1179 467225 452098 468072 7212 468189 7233 63900 272.48311 -815695.12 -824623.81 1174 473294 457976 474141 7304 474133 7330 64000 271.96059 -805469.47 -814419.72 1169 479218 463691 480210 7400 480003 7431 64100 279.4211 -811460.52 -820519.98 1174 485128 469399 486195 7483 486010 7509 64200 272.6604 -808658.59 -817607.94 1175 491088 475154 492276 7577 492011 7602 64300 280.12786 -813023.32 -822010.84 1179 497181 481051 498308 7675 497971 7696 64400 279.63461 -826194.93 -835248.01 1180 503138 486828 504381 7780 503826 7800 64500 279.34848 -815374.43 -824434.48 1181 509049 492549 510469 7872 509869 7891 64600 274.29209 -800416.03 -809346.73 1175 515049 498351 516423 7969 515945 7994 64700 276.42106 -816542.34 -825459.44 1180 520969 504079 522418 8059 521887 8079 64800 279.97816 -812398.4 -821455.18 1178 526948 509884 528379 8154 527902 8176 64900 285.53153 -807343.25 -816432.94 1180 532943 515644 534446 8251 533872 8271 65000 281.5228 -810318.76 -819388.66 1183 538995 521487 540386 8355 539859 8372 65100 281.35406 -805766.01 -814679.44 1175 544938 527233 546472 8459 545758 8484 65200 279.06014 -810477.39 -819439.37 1177 550829 532945 552505 8554 551804 8577 65300 278.83676 -806096.1 -815063.89 1174 556769 538671 558476 8659 557884 8685 65400 279.76034 -800980.99 -809899.98 1170 562631 544368 564410 8747 564008 8777 65500 282.38554 -813434.6 -822518.55 1172 568694 550215 570414 8832 569983 8860 65600 280.01234 -817639.43 -826679.12 1172 574775 556113 576367 8913 575950 8941 65700 280.9285 -804291.35 -813371.67 1181 580676 561792 582407 9005 582046 9024 65800 280.39623 -824981.33 -834115.16 1179 586646 567577 588429 9103 588133 9124 65900 280.88829 -802191.06 -811305.94 1185 592748 573481 594301 9198 594064 9213 66000 282.52893 -819673.14 -828691.18 1178 598686 579208 600330 9289 600193 9311 Loop time of 2516.74 on 2 procs for 10000 steps with 7482 atoms Pair time (%) = 952.02 (37.8276) Bond time (%) = 1.78601 (0.0709651) Neigh time (%) = 135.342 (5.37769) Comm time (%) = 205.349 (8.15934) Outpt time (%) = 0.0261277 (0.00103816) Other time (%) = 1222.21 (48.5634) Nlocal: 3741 ave 3750 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3498 ave 3503 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.46759e+06 ave 4.3511e+06 max 2.58407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6935173 Ave neighs/atom = 926.914 Ave special neighs/atom = 1.02566 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 1179 = # of frozen angles Setting up run ... Memory usage per processor = 44.8047 Mbytes Step C_1 TotEng E_pair 66000 431.77139 -821541.08 -828691.18 66100 309.10499 -800911.24 -807183.86 66200 306.09974 -807109.1 -813319.7 66300 298.07524 -812571.3 -818752.92 66400 304.88891 -811072.1 -817262.93 66500 299.03866 -825446.88 -831556.73 66600 309.85887 -799755.89 -805915.87 66700 301.619 -811975.56 -818074.1 66800 298.45637 -811757.85 -817873.51 66900 292.52428 -798534.39 -804577.09 67000 297.51954 -818682.79 -824754.79 Loop time of 116.515 on 2 procs for 1000 steps with 7482 atoms Pair time (%) = 94.5272 (81.1288) Bond time (%) = 0.0369644 (0.031725) Neigh time (%) = 0.406891 (0.349217) Comm time (%) = 20.4375 (17.5407) Outpt time (%) = 0.000877976 (0.000753531) Other time (%) = 1.1056 (0.948893) Nlocal: 3741 ave 3743 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3501.5 ave 3509 max 3494 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.45757e+06 ave 4.33875e+06 max 2.57639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6915137 Ave neighs/atom = 924.236 Ave special neighs/atom = 1.02566 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 = 43.6623 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 67000 198.31829 -818682.79 -824754.79 1178 0 0 0 0 0 0 67100 232.02895 -819565.84 -826693.72 1180 6117 5967 5923 101 6024 99 67200 243.6674 -811512.15 -819022.01 1172 12227 11895 11929 174 11936 180 67300 260.4067 -803727.02 -811206.94 1177 18312 17807 17867 258 17981 259 67400 261.23134 -808378.74 -816633.21 1170 24251 23570 23889 340 23966 348 67500 257.83278 -801319.91 -809854.22 1175 30096 29221 30002 435 29911 438 67600 244.26048 -816885.52 -825347.72 1179 36116 35041 35962 526 35834 525 67700 240.92889 -811169.5 -819880.12 1180 42037 40757 41969 627 41911 625 67800 253.05417 -804525.68 -813320.28 1184 48098 46634 47892 706 47959 700 67900 260.99737 -815477.97 -824105.92 1181 54190 52518 53923 800 53880 797 68000 261.83598 -810492.42 -819277.49 1182 60157 58273 59939 920 59932 916 68100 259.46868 -805730.23 -814152.03 1178 66023 63976 65970 1009 65916 1009 68200 261.11744 -811254.51 -819569.53 1179 72016 69775 72018 1107 71935 1106 68300 259.28058 -810348.81 -818781.19 1173 77898 75484 77995 1187 78065 1192 68400 265.64391 -795790.96 -804140.16 1178 83840 81244 84033 1270 84017 1270 68500 259.46079 -816470.69 -824866.33 1186 89804 87011 90037 1384 90109 1376 68600 266.3229 -815965.2 -824489.49 1176 95779 92790 95940 1460 96165 1462 68700 272.55144 -802429.09 -811058.09 1182 101747 98586 101897 1563 102244 1559 68800 269.61474 -813930.23 -822685.53 1171 107763 104420 107923 1646 108258 1653 68900 265.18053 -797648.94 -806479.7 1175 113844 110328 113911 1742 114263 1745 69000 270.88791 -809358.36 -818145.99 1174 119894 116183 119857 1833 120192 1837 69100 270.40483 -804217.6 -813138.28 1171 125810 121917 125841 1917 126203 1924 69200 266.75428 -820119.68 -828983.27 1176 131802 127727 131903 2016 132275 2018 69300 268.60629 -804763.86 -813477.28 1175 137840 133572 137867 2121 138255 2124 69400 262.72298 -813586.96 -822365.82 1179 143688 139246 143905 2213 144378 2212 69500 269.931 -803067.21 -811793.88 1176 149629 144998 149866 2299 150474 2301 69600 272.09773 -805344.22 -814070.23 1171 155615 150769 155883 2388 156461 2395 69700 262.73731 -807961.2 -816586.8 1176 161602 156564 161843 2467 162584 2469 69800 272.6881 -801544.9 -810225.06 1180 167634 162411 167855 2567 168568 2565 69900 274.19964 -808131.99 -816874.57 1176 173730 168311 173804 2657 174554 2659 70000 271.1841 -823857.71 -832708.3 1191 179826 174216 179732 2765 180443 2752 70100 275.79673 -789667.54 -798501.99 1174 185807 180006 185681 2866 186580 2870 70200 272.81252 -812300.03 -821140.73 1182 191827 185844 191674 2972 192649 2968 70300 267.98657 -817310.18 -826093.48 1175 197751 191576 197746 3082 198648 3085 70400 267.78813 -822108.55 -830980.06 1180 203812 197439 203880 3189 204472 3187 70500 272.36353 -795704.79 -804576.26 1175 209817 203243 209816 3272 210407 3275 70600 273.97938 -809725.64 -818577.37 1172 215776 209008 215700 3350 216388 3356 70700 270.15046 -816000.75 -824788.65 1178 221838 214891 221692 3435 222281 3435 70800 274.28101 -797711.79 -806579.65 1173 227955 220827 227775 3514 228165 3519 70900 270.53475 -803126.47 -811927.78 1183 233925 226614 233758 3606 234250 3601 71000 273.22614 -830404.19 -839179.1 1179 239813 232285 239812 3707 240300 3706 71100 272.62529 -817557.61 -826353.01 1178 245769 238041 245854 3800 246277 3800 71200 276.46295 -798088.01 -806922.42 1173 251805 243894 251853 3878 252323 3883 71300 274.13368 -806179.38 -815095.23 1176 257768 249671 257830 3974 258310 3976 71400 272.96421 -822775.96 -831626.05 1175 263855 255566 263822 4068 264304 4071 71500 275.07896 -812268.99 -821086.84 1176 269883 261396 269934 4180 270219 4182 71600 273.58683 -804003.69 -812867.83 1171 275841 267128 275929 4269 276250 4276 71700 273.81178 -802467.45 -811336.49 1177 281819 272913 281913 4361 282184 4362 71800 270.77223 -811535.15 -820344.4 1170 287831 278726 287920 4459 288115 4467 71900 272.88178 -807910.95 -816698.48 1172 293741 284426 293976 4565 294188 4571 72000 273.07248 -809946.96 -818836.45 1166 299719 290213 300001 4665 300191 4677 72100 272.89951 -814123.68 -823040.65 1173 305592 295923 306022 4761 306210 4766 72200 275.4416 -802990.7 -811821.85 1180 311518 301655 312199 4861 312105 4859 72300 272.50602 -818840.03 -827745.37 1170 317567 307514 318262 4972 318029 4980 72400 277.03608 -799619.52 -808534.43 1167 323614 313380 324311 5061 323970 5072 72500 272.75711 -820116.17 -828909.34 1166 329705 319266 330273 5152 329975 5164 72600 271.4453 -803678.12 -812333.85 1171 335615 324989 336222 5249 336086 5256 72700 282.0995 -805190.62 -814123.91 1170 341638 330814 342265 5344 342000 5352 72800 275.78791 -816092.32 -824886.29 1179 347618 336583 348385 5438 347855 5437 72900 278.77396 -799800.28 -808627.55 1173 353537 342310 354381 5545 353916 5550 73000 277.09026 -824421.93 -833225.01 1172 359487 348076 360434 5651 359916 5657 73100 273.50889 -801829.56 -810574.72 1167 365449 353858 366466 5726 365968 5737 73200 281.97161 -805080.73 -813975.32 1172 371455 359677 372455 5828 371948 5834 73300 274.47924 -802505.34 -811335.83 1173 377385 365414 378488 5919 377917 5924 73400 278.24967 -826853.86 -835692.82 1170 383346 371202 384528 6005 383939 6013 73500 271.19485 -798942.83 -807809.83 1180 389386 377033 390481 6100 389903 6098 73600 274.52605 -809497.08 -818233.55 1170 395437 382898 396531 6185 395708 6193 73700 274.05841 -805338.88 -814179.88 1172 401445 388733 402516 6291 401746 6297 73800 281.33206 -795427.26 -804335.13 1166 407503 394570 408477 6379 407793 6391 73900 275.03584 -826948 -835825.05 1169 413397 400278 414436 6465 413845 6474 74000 279.60438 -799049.65 -807901.57 1181 419232 405923 420413 6565 419933 6562 74100 264.64816 -814651.87 -823424.8 1168 425187 411678 426311 6661 426030 6671 74200 276.51431 -800588.7 -809589.58 1168 431225 417509 432196 6751 432064 6761 74300 283.03431 -811100.54 -820033.55 1172 437159 423258 438215 6846 438101 6852 74400 277.50315 -811595.31 -820580.7 1171 443151 429055 444294 6916 444047 6923 74500 277.01006 -813563.22 -822366.32 1168 449169 434887 450151 7003 450190 7013 74600 278.07274 -805342.23 -814211.16 1168 455148 440678 456157 7091 456213 7101 74700 273.55281 -809430.93 -818187.73 1167 461156 446488 462150 7199 462197 7210 74800 279.4254 -807997.74 -816889.68 1172 467225 452345 468072 7286 468189 7292 74900 285.77659 -811020.29 -819887.47 1170 473294 458233 474141 7380 474133 7388 75000 283.19534 -810318.65 -819224.93 1167 479218 463943 480210 7475 480003 7486 75100 281.79985 -819668.96 -828520.85 1169 485128 469653 486195 7559 486010 7568 75200 279.92681 -803851.63 -812678.48 1167 491088 475426 492276 7653 492011 7664 75300 279.64561 -796830.25 -805723.32 1172 497181 481339 498308 7751 497971 7757 75400 276.82427 -822839.47 -831793.79 1171 503138 487112 504381 7856 503826 7863 75500 277.63243 -806881.07 -815757.99 1174 509049 492826 510469 7950 509869 7954 75600 280.78271 -814311.94 -823261.43 1167 515049 498623 516423 8048 515945 8059 75700 278.36456 -798960.27 -807890.83 1175 520969 504344 522418 8142 521887 8145 75800 280.10144 -813497.58 -822436.75 1171 526948 510141 528379 8237 527902 8244 75900 284.28145 -814666.66 -823633.57 1174 532943 515897 534446 8334 533872 8338 76000 281.412 -802376.48 -811334.8 1174 538995 521735 540386 8438 539859 8442 76100 279.33114 -810439.86 -819324.27 1172 544938 527497 546472 8543 545758 8549 76200 282.16799 -804504.82 -813521.68 1177 550829 533225 552505 8637 551804 8638 76300 279.19791 -823202.71 -832121.2 1168 556769 538968 558476 8743 557884 8753 76400 279.1195 -804805 -813740.28 1169 562631 544651 564410 8830 564008 8839 76500 284.0643 -805691.31 -814605.76 1167 568694 550501 570414 8915 569983 8926 76600 281.30497 -797124.57 -806039.46 1171 574775 556390 576367 8998 575950 9005 76700 279.6837 -810660.09 -819572.63 1178 580676 562085 582407 9090 582046 9090 76800 283.7192 -820662.15 -829629.48 1178 586646 567863 588429 9190 588133 9190 76900 282.80096 -798793.53 -807698.83 1181 592748 573768 594301 9285 594064 9282 77000 284.01117 -812398.6 -821374.81 1177 598686 579517 600330 9376 600193 9377 Loop time of 2507.19 on 2 procs for 10000 steps with 7479 atoms Pair time (%) = 949.669 (37.8778) Bond time (%) = 1.78757 (0.0712979) Neigh time (%) = 135.232 (5.39375) Comm time (%) = 206.284 (8.22769) Outpt time (%) = 0.0259435 (0.00103476) Other time (%) = 1214.19 (48.4284) Nlocal: 3739.5 ave 3746 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3517 ave 3524 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.46696e+06 ave 4.34987e+06 max 2.58404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6933911 Ave neighs/atom = 927.117 Ave special neighs/atom = 1.02527 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 1178 = # of frozen angles Setting up run ... Memory usage per processor = 44.9055 Mbytes Step C_1 TotEng E_pair 77000 426.43921 -814280.35 -821374.81 77100 306.14393 -793432.94 -799588.63 77200 298.12777 -805075.56 -811228.07 77300 302.10227 -822453.46 -828623.54 77400 290.78646 -820132.72 -826191.56 77500 286.1195 -811982.63 -818035.82 77600 294.52007 -801775.18 -807758.96 77700 302.64737 -811857.7 -818034.56 77800 298.65711 -820137.31 -826212.64 77900 293.06594 -806346.05 -812462.85 78000 295.66009 -806660.82 -812735.37 Loop time of 116.397 on 2 procs for 1000 steps with 7479 atoms Pair time (%) = 94.4136 (81.1138) Bond time (%) = 0.0349947 (0.0300651) Neigh time (%) = 0.408092 (0.350605) Comm time (%) = 20.4033 (17.5291) Outpt time (%) = 0.000873923 (0.000750816) Other time (%) = 1.1357 (0.975721) Nlocal: 3739.5 ave 3746 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3514.5 ave 3540 max 3489 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.4563e+06 ave 4.34877e+06 max 2.56384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6912603 Ave neighs/atom = 924.268 Ave special neighs/atom = 1.02527 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 = 44.1447 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 78000 197.07881 -806660.82 -812735.37 1177 0 0 0 0 0 0 78100 231.77962 -815063.07 -822318.52 1172 6117 5941 5923 101 6024 106 78200 245.85506 -819579.81 -827054.31 1170 12227 11856 11929 174 11936 181 78300 250.11254 -805756.16 -813121.04 1167 18312 17734 17867 258 17981 268 78400 257.33828 -793905.71 -802095.45 1166 24251 23484 23889 340 23966 351 78500 255.52935 -810755.94 -819111.06 1169 30096 29142 30002 435 29911 443 78600 247.52397 -811229.21 -819658.81 1167 36116 34977 35962 527 35834 537 78700 247.12653 -819085.53 -827820.99 1168 42037 40696 41969 627 41911 636 78800 251.27293 -810674.59 -819332.27 1170 48098 46579 47892 706 47959 713 78900 259.17213 -812414.89 -821042.28 1180 54190 52456 53923 802 53880 799 79000 259.41081 -802366.43 -810994.11 1175 60157 58218 59939 923 59932 925 79100 258.405 -811353.66 -819597.16 1174 66023 63898 65970 1012 65916 1015 79200 257.10643 -809395.68 -817687.57 1169 72016 69730 72018 1111 71935 1119 79300 252.37479 -817841.18 -826111.47 1168 77898 75425 77995 1192 78065 1201 79400 260.81788 -798615.81 -806910.74 1173 83840 81159 84033 1276 84017 1280 79500 267.08369 -817450.13 -825823.22 1178 89804 86921 90037 1390 90109 1389 79600 265.08896 -810570.18 -819027.29 1163 95779 92680 95940 1469 96165 1483 79700 265.91385 -801165.56 -809628.27 1174 101747 98459 101897 1573 102244 1576 79800 264.23022 -830470.36 -839130.74 1173 107763 104297 107923 1657 108258 1661 79900 265.10596 -798746.34 -807501.2 1169 113844 110171 113911 1752 114263 1760 80000 265.96176 -806511.91 -815346.23 1164 119894 116014 119857 1842 120192 1855 80100 266.02916 -805602.64 -814530.63 1170 125810 121730 125841 1927 126203 1934 80200 265.49702 -817182.62 -826081.58 1170 131802 127537 131903 2026 132275 2033 80300 265.83201 -814650.98 -823459.77 1169 137840 133376 137867 2131 138255 2139 80400 269.18559 -807021.96 -815826.23 1175 143688 139039 143905 2223 144378 2225 80500 265.52231 -796628.64 -805259.01 1163 149629 144788 149866 2312 150474 2326 80600 266.95888 -816181.91 -824827.82 1167 155615 150590 155883 2401 156461 2411 80700 269.22224 -798909.44 -807495.75 1164 161602 156369 161843 2480 162584 2493 80800 269.82255 -816870.47 -825466.22 1172 167634 162221 167855 2580 168568 2585 80900 269.85053 -803302.59 -811956.51 1169 173730 168136 173804 2670 174554 2678 81000 271.68822 -813541.11 -822313.6 1180 179826 174031 179732 2779 180443 2776 81100 274.50604 -802920.72 -811717.29 1168 185807 179794 185681 2881 186580 2890 81200 276.71378 -811167.03 -819966.34 1170 191827 185597 191674 2989 192649 2996 81300 275.84813 -811225.98 -820037.77 1169 197751 191325 197746 3098 198648 3106 81400 272.77442 -801656.67 -810488.52 1168 203812 197196 203880 3206 204472 3215 81500 272.70906 -824956.07 -833740.7 1162 209817 203009 209816 3292 210407 3307 81600 270.57444 -797054.97 -805861.3 1158 215776 208751 215700 3371 216388 3390 81700 272.30673 -812018.16 -820861.35 1163 221838 214612 221692 3456 222281 3470 81800 270.16228 -828314.12 -837066.61 1162 227955 220559 227775 3537 228165 3552 81900 268.10188 -803983.5 -812712.38 1169 233925 226334 233758 3632 234250 3640 82000 273.95142 -810183.03 -818994.65 1172 239813 232000 239812 3734 240300 3739 82100 273.32088 -810413.36 -819216.35 1169 245769 237767 245854 3828 246277 3836 82200 273.00585 -805369.08 -814126.5 1171 251805 243627 251853 3906 252323 3912 82300 274.53914 -818456.13 -827189.16 1166 257768 249415 257830 4002 258310 4013 82400 273.81091 -802148.52 -811003.78 1170 263855 255294 263822 4096 264304 4103 82500 274.928 -813909.09 -822625.38 1170 269883 261109 269934 4208 270219 4215 82600 276.53743 -807005.67 -815863.71 1159 275841 266883 275929 4300 276250 4318 82700 278.68438 -800670.05 -809529.37 1172 281819 272666 281913 4393 282184 4398 82800 281.42915 -803833.06 -812700.81 1165 287831 278488 287920 4492 288115 4504 82900 279.5652 -820102.93 -828985.34 1165 293741 284211 293976 4597 294188 4609 83000 278.49186 -809055.56 -817830.92 1160 299719 289982 300001 4697 300191 4714 83100 274.34467 -804233.65 -813077.02 1163 305592 295686 306022 4794 306210 4808 83200 277.0613 -819350.93 -828271.48 1165 311518 301427 312199 4896 312105 4908 83300 276.07017 -810579.86 -819471.38 1161 317567 307291 318262 5007 318029 5023 83400 275.30235 -799707.8 -808571.42 1164 323614 313150 324311 5096 323970 5109 83500 279.95832 -810391.73 -819304.19 1161 329705 319056 330273 5189 329975 5205 83600 276.29295 -815542.63 -824359.01 1172 335615 324791 336222 5286 336086 5291 83700 273.81882 -803334.37 -812162.16 1171 341638 330625 342265 5382 342000 5388 83800 274.4528 -806210.49 -815081.43 1171 347618 336428 348385 5476 347855 5482 83900 274.57545 -819877.93 -828843.48 1165 353537 342159 354381 5583 353916 5595 84000 278.86777 -796646.99 -805418.8 1165 359487 347941 360434 5689 359916 5701 84100 278.11528 -814248.53 -823069.48 1160 365449 353716 366466 5764 365968 5781 84200 276.96754 -809187.92 -818069.09 1168 371455 359544 372455 5866 371948 5875 84300 275.6268 -801993.42 -810853.14 1162 377385 365298 378488 5957 377917 5972 84400 273.41612 -813219.55 -822080.34 1165 383346 371080 384528 6042 383939 6054 84500 274.49554 -804745.37 -813617.97 1166 389386 376906 390481 6137 389903 6148 84600 273.84051 -823688.89 -832582.04 1160 395437 382752 396531 6224 395708 6241 84700 276.91829 -804460.97 -813385.02 1167 401445 388563 402516 6329 401746 6339 84800 275.09826 -793379.41 -802201.9 1157 407503 394417 408477 6418 407793 6438 84900 275.05107 -818517.18 -827330.14 1162 413397 400132 414436 6506 413845 6521 85000 272.83546 -801963.98 -810845.97 1166 419232 405788 420413 6606 419933 6617 85100 270.38953 -807775.63 -816474.12 1162 425187 411580 426311 6703 426030 6718 85200 274.11987 -822013.48 -830807.44 1154 431225 417429 432196 6793 432064 6816 85300 276.96453 -812016.06 -820942.84 1165 437159 423180 438215 6889 438101 6901 85400 273.43093 -798673.38 -807542.39 1158 443151 428971 444294 6958 444047 6977 85500 275.24975 -807643.42 -816486.62 1158 449169 434816 450151 7047 450190 7066 85600 277.30774 -818185.74 -827107.33 1158 455148 440614 456157 7135 456213 7154 85700 275.71486 -812289.76 -821089.55 1157 461156 446428 462150 7244 462197 7264 85800 277.78325 -791936.6 -800791.32 1164 467225 452279 468072 7330 468189 7343 85900 277.6903 -824923.15 -833785.11 1161 473294 458162 474141 7423 474133 7439 86000 278.8651 -792192.93 -801092.98 1159 479218 463906 480210 7520 480003 7538 86100 275.44665 -816303.2 -825150.88 1159 485128 469620 486195 7605 486010 7623 86200 279.06562 -816415.09 -825327.47 1156 491088 475400 492276 7699 492011 7720 86300 278.61499 -798735.82 -807556.11 1155 497181 481278 498308 7799 497971 7821 86400 278.15659 -812501.86 -821403.5 1156 503138 487041 504381 7905 503826 7926 86500 280.85351 -806040.4 -815035.02 1161 509049 492737 510469 7998 509869 8014 86600 276.45509 -806034.49 -814938.61 1156 515049 498517 516423 8096 515945 8117 86700 279.82736 -812247.82 -821252.44 1161 520969 504238 522418 8191 521887 8207 86800 282.51425 -808188.5 -817119.17 1155 526948 510001 528379 8286 527902 8308 86900 276.16121 -815944.92 -824865.87 1157 532943 515799 534446 8384 533872 8404 87000 276.12511 -810193.29 -819084.37 1163 538995 521643 540386 8488 539859 8502 87100 279.63741 -808639.95 -817532.62 1162 544938 527385 546472 8595 545758 8610 87200 276.68235 -811071.31 -819935.66 1165 550829 533096 552505 8691 551804 8703 87300 275.4528 -803018.48 -811906.63 1156 556769 538845 558476 8799 557884 8820 87400 277.771 -810953.29 -819820.29 1152 562631 544514 564410 8886 564008 8911 87500 279.31369 -798714.91 -807567.13 1157 568694 550361 570414 8972 569983 8992 87600 277.60055 -809126.76 -818048.32 1154 574775 556244 576367 9054 575950 9077 87700 277.76182 -809342.88 -818198.43 1162 580676 561941 582407 9147 582046 9162 87800 279.91074 -802518.03 -811452.7 1160 586646 567751 588429 9250 588133 9267 87900 276.08093 -805196.57 -814099.99 1161 592748 573644 594301 9347 594064 9363 88000 282.6154 -816321.07 -825239.44 1158 598686 579383 600330 9440 600193 9459 Loop time of 2510.83 on 2 procs for 10000 steps with 7422 atoms Pair time (%) = 946.096 (37.6806) Bond time (%) = 1.78618 (0.0711391) Neigh time (%) = 135.164 (5.38322) Comm time (%) = 212.237 (8.45286) Outpt time (%) = 0.026291 (0.0010471) Other time (%) = 1215.52 (48.4112) Nlocal: 3711 ave 3719 max 3703 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3492.5 ave 3522 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.43628e+06 ave 4.33325e+06 max 2.53932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6872570 Ave neighs/atom = 925.973 Ave special neighs/atom = 1.01778 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 1159 = # of frozen angles Setting up run ... Memory usage per processor = 44.6254 Mbytes Step C_1 TotEng E_pair 88000 430.9427 -818132.19 -825239.44 88100 311.893 -804992.97 -811231.25 88200 298.52879 -810535.72 -816697.08 88300 296.54114 -809594.62 -815655.37 88400 293.95382 -825207.35 -831321.64 88500 305.64114 -806474.83 -812610.67 88600 301.09665 -804503.99 -810627.57 88700 299.35326 -819793.81 -825865.8 88800 292.63887 -805979.15 -812016.24 88900 299.87074 -811273.31 -817284.6 89000 294.24039 -809719.13 -815751.67 Loop time of 116.971 on 2 procs for 1000 steps with 7422 atoms Pair time (%) = 94.2573 (80.5815) Bond time (%) = 0.03765 (0.0321874) Neigh time (%) = 0.266592 (0.227912) Comm time (%) = 21.3235 (18.2297) Outpt time (%) = 0.000876069 (0.000748961) Other time (%) = 1.08545 (0.927965) Nlocal: 3711 ave 3728 max 3694 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3491 ave 3535 max 3447 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.43509e+06 ave 4.33974e+06 max 2.53044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6870172 Ave neighs/atom = 925.65 Ave special neighs/atom = 1.01778 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 = 43.8646 Mbytes Step C_1 TotEng E_pair numberH2 3[1] 3[2] 3[3] 3[4] 3[5] 3[6] 89000 196.13202 -809719.13 -815751.67 1158 0 0 0 0 0 0 89100 225.78041 -811445.32 -818553.97 1157 6117 5925 5923 102 6024 103 89200 240.16388 -821392.37 -828698.88 1157 12227 11840 11929 179 11936 180 89300 253.18617 -798214.89 -805422.14 1156 18312 17733 17867 264 17981 266 89400 253.89422 -804438.96 -812458.62 1155 24251 23472 23889 349 23966 352 89500 253.41549 -802364.99 -810701.04 1154 30096 29134 30002 445 29911 449 89600 253.13071 -812288.71 -820694.23 1158 36116 34921 35962 540 35834 540 89700 249.93549 -812486.35 -821225.87 1158 42037 40653 41969 641 41911 641 89800 251.33137 -815103.76 -823737.01 1156 48098 46527 47892 721 47959 723 89900 259.69487 -808375.67 -816982.9 1164 54190 52436 53923 816 53880 810 90000 256.72851 -815596.81 -824190.27 1163 60157 58207 59939 936 59932 931 90100 259.87796 -805866.81 -814234.38 1165 66023 63897 65970 1028 65916 1021 90200 256.02974 -812429.1 -820766.37 1151 72016 69688 72018 1129 71935 1136 90300 253.04112 -799942.89 -808289.53 1160 77898 75389 77995 1213 78065 1211 90400 254.7525 -803030.03 -811319.81 1156 83840 81133 84033 1297 84017 1299 90500 264.34766 -821459.6 -829842.18 1162 89804 86897 90037 1414 90109 1410 90600 261.98157 -802649.96 -811078.33 1152 95779 92680 95940 1492 96165 1498 90700 262.16507 -806332.25 -814849.49 1163 101747 98473 101897 1598 102244 1593 90800 257.69906 -801428.13 -810073.03 1156 107763 104313 107923 1682 108258 1684 90900 266.26685 -818572.62 -827402.73 1154 113844 110208 113911 1781 114263 1785 91000 260.92272 -812827.45 -821509.63 1156 119894 116076 119857 1872 120192 1874 91100 264.83322 -817617.88 -826367.9 1155 125810 121786 125841 1957 126203 1960 91200 262.84897 -807603.95 -816256.97 1158 131802 127598 131903 2056 132275 2056 91300 267.86816 -802359.72 -810987.04 1157 137840 133448 137867 2161 138255 2162 91400 268.61383 -802020.27 -810612.55 1159 143688 139101 143905 2255 144378 2254 91500 272.24763 -827614.69 -836260.25 1152 149629 144839 149866 2346 150474 2352 91600 267.63585 -795015.42 -803530.2 1147 155615 150626 155883 2435 156461 2446 91700 261.05657 -815582.24 -824145.62 1153 161602 156426 161843 2515 162584 2520 91800 266.74738 -814236.68 -822880.84 1157 167634 162257 167855 2616 168568 2617 91900 265.54104 -798774.91 -807449.9 1154 173730 168164 173804 2709 174554 2713 92000 273.14093 -821870.06 -830689.6 1166 179826 174070 179732 2827 180443 2819 92100 271.94428 -805895.87 -814631.43 1152 185807 179861 185681 2928 186580 2934 92200 270.0467 -802482.67 -811219.22 1159 191827 185672 191674 3037 192649 3036 92300 274.25814 -810964.15 -819773.38 1154 197751 191385 197746 3146 198648 3150 92400 271.66107 -807395.13 -816125.54 1160 203812 197230 203880 3256 204472 3254 92500 274.46356 -807510.07 -816271.59 1153 209817 203048 209816 3344 210407 3349 92600 270.28503 -816101.41 -824823.45 1151 215776 208816 215700 3424 216388 3431 92700 274.072 -804205.53 -812973.61 1154 221838 214685 221692 3510 222281 3514 92800 274.95835 -806890.67 -815612.94 1151 227955 220615 227775 3592 228165 3599 92900 274.6773 -812826.92 -821535.16 1162 233925 226395 233758 3687 234250 3683 93000 273.80346 -800334.96 -809028.78 1160 239813 232067 239812 3789 240300 3787 93100 273.17493 -813732.92 -822386.62 1162 245769 237837 245854 3882 246277 3878 93200 277.1618 -800463.14 -809209.17 1156 251805 243662 251853 3961 252323 3963 93300 268.72613 -815597.41 -824176.62 1156 257768 249447 257830 4058 258310 4060 93400 275.41326 -801587.11 -810355.02 1158 263855 255328 263822 4152 264304 4152 93500 271.17979 -814644.58 -823401.7 1157 269883 261140 269934 4266 270219 4267 93600 271.67295 -804450.86 -813180.5 1152 275841 266906 275929 4359 276250 4365 93700 271.81155 -814898.76 -823621.97 1165 281819 272704 281913 4452 282184 4445 93800 280.4091 -807913.83 -816766.45 1152 287831 278515 287920 4550 288115 4556 93900 274.58139 -800913.62 -809750.3 1154 293741 284198 293976 4655 294188 4659 94000 276.03927 -817803.04 -826567.87 1150 299719 289972 300001 4756 300191 4764 94100 272.9447 -813656.08 -822430.53 1155 305592 295687 306022 4853 306210 4856 94200 271.13705 -800102.59 -808869.6 1153 311518 301436 312199 4954 312105 4959 94300 271.54651 -815922.1 -824651.27 1154 317567 307266 318262 5066 318029 5070 94400 271.99921 -821300.92 -830101.94 1154 323614 313115 324311 5155 323970 5159 94500 270.08688 -809416.15 -818110.58 1155 329705 318988 330273 5249 329975 5252 94600 273.83938 -789629.64 -798357.62 1153 335615 324709 336222 5347 336086 5352 94700 276.6944 -804485.88 -813206.39 1154 341638 330530 342265 5443 342000 5447 94800 276.11581 -824124.69 -832788.37 1156 347618 336327 348385 5538 347855 5540 94900 272.77758 -812466.9 -821109.61 1157 353537 342034 354381 5646 353916 5647 95000 273.69106 -808446.75 -817163.71 1155 359487 347796 360434 5756 359916 5759 95100 274.28227 -810984.25 -819740.18 1147 365449 353580 366466 5832 365968 5843 95200 274.49138 -809812.36 -818575.46 1148 371455 359418 372455 5935 371948 5945 95300 273.1662 -794057.15 -802797.24 1143 377385 365142 378488 6027 377917 6042 95400 278.77077 -815039.38 -823918.63 1150 383346 370903 384528 6114 383939 6122 95500 277.66028 -818917.91 -827756.11 1162 389386 376763 390481 6210 389903 6206 95600 274.40163 -806776.75 -815601.23 1151 395437 382610 396531 6297 395708 6304 95700 270.63926 -800208.51 -809010.43 1158 401445 388427 402516 6403 401746 6403 95800 273.80285 -812379.07 -821178.43 1144 407503 394295 408477 6492 407793 6506 95900 274.48077 -811854.32 -820669.7 1148 413397 400014 414436 6583 413845 6593 96000 270.41509 -804677.87 -813383.85 1158 419232 405654 420413 6685 419933 6685 96100 278.57464 -811371.15 -820126.99 1151 425187 411425 426311 6783 426030 6790 96200 272.56191 -810476.02 -819293.98 1145 431225 417276 432196 6874 432064 6887 96300 276.88694 -813405.72 -822255.61 1154 437159 423022 438215 6970 438101 6974 96400 281.49172 -810937.77 -819774.79 1148 443151 428812 444294 7039 444047 7049 96500 277.46638 -800078.82 -809002.61 1144 449169 434640 450151 7128 450190 7142 96600 281.32588 -817158.24 -826069.75 1147 455148 440440 456157 7218 456213 7229 96700 275.94836 -814597.28 -823494.64 1147 461156 446246 462150 7327 462197 7338 96800 278.03896 -807249.01 -816065.34 1151 467225 452109 468072 7414 468189 7421 96900 276.00585 -796155.44 -805034.8 1151 473294 457996 474141 7507 474133 7514 97000 276.14986 -810614.29 -819374.18 1145 479218 463701 480210 7605 480003 7618 97100 276.67371 -811455.73 -820381.1 1146 485128 469422 486195 7691 486010 7703 97200 278.81102 -802697.23 -811540.5 1146 491088 475191 492276 7785 492011 7797 97300 279.38634 -805825.17 -814617.47 1145 497181 481094 498308 7886 497971 7899 97400 270.09137 -816937.56 -825719.57 1151 503138 486851 504381 7994 503826 8001 97500 275.49602 -802025.02 -810829.25 1147 509049 492584 510469 8087 509869 8098 97600 278.03617 -809416.42 -818145.18 1149 515049 498385 516423 8186 515945 8195 97700 273.52182 -823941.07 -832780.82 1153 520969 504097 522418 8282 521887 8287 97800 278.90296 -796740.36 -805555.4 1142 526948 509874 528379 8380 527902 8396 97900 275.19146 -806684.09 -815506.75 1151 532943 515662 534446 8479 533872 8486 98000 282.98872 -807058.94 -815952.55 1152 538995 521494 540386 8583 539859 8589 98100 280.93823 -814781.02 -823531.91 1140 544938 527264 546472 8690 545758 8708 98200 285.39124 -807093.76 -815947.1 1150 550829 532970 552505 8787 551804 8795 98300 281.68444 -805904.49 -814760.84 1150 556769 538722 558476 8896 557884 8904 98400 283.50982 -805366.42 -814251.17 1144 562631 544410 564410 8983 564008 8997 98500 278.94188 -813509.11 -822428.14 1145 568694 550264 570414 9071 569983 9084 98600 274.0779 -812713.65 -821470.7 1144 574775 556148 576367 9153 575950 9167 98700 277.71057 -802357.51 -811252.46 1151 580676 561865 582407 9247 582046 9254 98800 279.16552 -810946.28 -819933.39 1151 586646 567659 588429 9351 588133 9358 98900 280.55586 -805433.54 -814300.48 1153 592748 573561 594301 9450 594064 9455 99000 278.31674 -813517.96 -822417.01 1150 598686 579292 600330 9545 600193 9553 Loop time of 2482.56 on 2 procs for 10000 steps with 7398 atoms Pair time (%) = 941.623 (37.9295) Bond time (%) = 1.76054 (0.070916) Neigh time (%) = 134.343 (5.41147) Comm time (%) = 211.5 (8.51941) Outpt time (%) = 0.0261292 (0.00105251) Other time (%) = 1193.31 (48.0677) Nlocal: 3699 ave 3701 max 3697 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3473 ave 3485 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.41934e+06 ave 4.31635e+06 max 2.52233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6838676 Ave neighs/atom = 924.395 Ave special neighs/atom = 1.0146 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 1151 = # of frozen angles Setting up run ... Memory usage per processor = 44.728 Mbytes Step C_1 TotEng E_pair 99000 420.44108 -815388.91 -822417.01 99100 307.58251 -796771.35 -802903.09 99200 302.45294 -812666.65 -818852.09 99300 302.51924 -822002.5 -828096.12 99400 295.02601 -812636.16 -818640.14 99500 293.8845 -807844.31 -813843.95 99600 298.16673 -805816.36 -811805.05 99700 300.49453 -814499.15 -820532.56 99800 300.21901 -819465.15 -825524.35 99900 297.50665 -789512.09 -795536.94 100000 299.19375 -802360.3 -808371.93 Loop time of 115.961 on 2 procs for 1000 steps with 7398 atoms Pair time (%) = 93.6126 (80.7274) Bond time (%) = 0.0365874 (0.0315513) Neigh time (%) = 0.398274 (0.343454) Comm time (%) = 20.8015 (17.9383) Outpt time (%) = 0.0087527 (0.00754794) Other time (%) = 1.10371 (0.951789) Nlocal: 3699 ave 3700 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3481 ave 3493 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.41374e+06 ave 4.30324e+06 max 2.52425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6827483 Ave neighs/atom = 922.882 Ave special neighs/atom = 1.0146 Neighbor list builds = 3 Dangerous builds = 0 System init for write_restart ...