LAMMPS (7 Jan 2022) using 1 OpenMP thread(s) per MPI task log 2.1_Initialize.out #------------------------------------------------------------------------------- # Stage 2.1: Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- units real boundary p p p atom_style full pair_style lj/class2/coul/long 12 pair_modify mix sixthpower pair_modify tail yes bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0 box tilt large read_data structure.dat Reading data file ... orthogonal box = (0 0 0) to (33.78995 48.916 56.180783) 2 by 2 by 2 MPI processor grid reading atoms ... 9101 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 5660 bonds reading angles ... 2954 angles reading impropers ... 124 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.052 seconds include parameters.dat bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o- bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o* angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S- angle_coeff 2 103.7 49.84 -11.6 -8 # h* o* h* dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx improper_coeff 1 0 0 # * s_ * * angle_coeff 1 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 ba 22.35 22.35 0.97 0.97 # h* o* h* dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * * pair_coeff 1 1 0.05899 5.1728 # Cl - pair_coeff 2 2 0 1.098 # hw - pair_coeff 3 3 0.4691 3.292 # K+ - pair_coeff 4 4 0.3727 1.635 # Li+ - pair_coeff 5 5 0.2951 2.3959 # mg+ - pair_coeff 6 6 0.3828 2.494 # Na+ - pair_coeff 7 7 0.148 3.7824 # o* - pair_coeff 8 8 0.1436 3.6173 # o1S- - pair_coeff 9 9 0.24 4.08 # s4o- - neighbor 2.0 bin neigh_modify delay 0 every 1 check yes kspace_style pppm 0.00001 variable R equal 0.00198722 variable sysvol equal vol variable sysmass equal mass(all)/6.0221367e+23 variable sysdensity equal v_sysmass/v_sysvol/1.0e-24 variable coulomb equal ecoul+elong variable etotal equal etotal variable pe equal pe variable ke equal ke variable evdwl equal evdwl variable epair equal epair variable ebond equal ebond variable eangle equal eangle variable edihed equal edihed variable eimp equal eimp variable lx equal lx variable ly equal ly variable lz equal lz variable Nthermo equal 0 variable cella equal lx variable cellb equal sqrt(ly*ly+xy*xy) variable cellc equal sqrt(lz*lz+xz*xz+yz*yz) variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc)) variable cellbeta equal acos(xz/v_cellc) variable cellgamma equal acos(xy/v_cellb) variable p equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pyz equal pyz variable pxz equal pxz variable pxy equal pxy variable sxx equal -pxx variable syy equal -pyy variable szz equal -pzz variable syz equal -pyz variable sxz equal -pxz variable sxy equal -pxy variable fmax equal fmax variable fnorm equal fnorm variable time equal step*dt+0.000001 variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz) thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo_modify flush yes # # Set up the fixed and movable groups # group movable union all 9101 atoms in group movable group fixed subtract all movable 0 atoms in group fixed compute sum_f1 movable reduce sum fx fy fz variable sum_fx equal c_sum_f1[1] variable sum_fy equal c_sum_f1[2] variable sum_fz equal c_sum_f1[3] # # Subsets # group subset_Li id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Li group subset_Na id 11 12 2 atoms in group subset_Na group subset_K id 13 14 15 16 17 18 19 20 21 22 10 atoms in group subset_K group subset_K id 23 24 25 26 27 28 29 30 31 32 20 atoms in group subset_K group subset_K id 33 34 35 36 37 38 39 40 41 42 30 atoms in group subset_K group subset_K id 43 31 atoms in group subset_K group subset_Mg id 44 45 46 47 48 49 50 51 52 53 10 atoms in group subset_Mg group subset_Mg id 54 55 56 57 58 59 60 61 62 63 20 atoms in group subset_Mg group subset_Mg id 64 65 66 67 68 69 70 71 72 73 30 atoms in group subset_Mg group subset_Mg id 74 75 76 77 78 79 80 81 82 83 40 atoms in group subset_Mg group subset_Mg id 84 85 86 87 88 89 90 91 92 93 50 atoms in group subset_Mg group subset_Mg id 94 95 96 97 98 99 100 101 102 103 60 atoms in group subset_Mg group subset_Mg id 104 105 106 107 108 109 110 111 112 113 70 atoms in group subset_Mg group subset_Mg id 114 115 116 117 118 119 120 121 122 123 80 atoms in group subset_Mg group subset_Mg id 124 125 126 127 128 129 130 131 132 133 90 atoms in group subset_Mg group subset_Mg id 134 135 136 137 138 139 140 141 142 143 100 atoms in group subset_Mg group subset_Mg id 144 145 146 147 148 149 150 151 152 153 110 atoms in group subset_Mg group subset_Mg id 154 155 156 157 158 159 160 161 162 163 120 atoms in group subset_Mg group subset_Mg id 164 165 166 167 168 169 170 171 172 173 130 atoms in group subset_Mg group subset_Mg id 174 175 176 177 178 179 180 181 182 183 140 atoms in group subset_Mg group subset_Mg id 184 185 186 187 188 189 190 191 192 193 150 atoms in group subset_Mg group subset_Mg id 194 195 196 197 198 199 200 201 202 203 160 atoms in group subset_Mg group subset_Mg id 204 205 206 207 208 209 210 211 212 213 170 atoms in group subset_Mg group subset_Mg id 214 215 216 217 218 219 220 221 222 223 180 atoms in group subset_Mg group subset_Mg id 224 225 226 227 228 229 230 231 232 233 190 atoms in group subset_Mg group subset_Mg id 234 235 236 237 238 239 240 241 242 243 200 atoms in group subset_Mg group subset_Mg id 244 245 246 247 248 249 206 atoms in group subset_Mg group subset_Cl id 250 251 252 253 254 255 256 257 258 259 10 atoms in group subset_Cl group subset_Cl id 260 261 262 263 264 265 266 267 268 269 20 atoms in group subset_Cl group subset_Cl id 270 271 272 273 274 275 276 277 278 279 30 atoms in group subset_Cl group subset_Cl id 280 281 282 283 284 285 286 287 288 289 40 atoms in group subset_Cl group subset_Cl id 290 291 292 293 294 295 296 297 298 299 50 atoms in group subset_Cl group subset_Cl id 300 301 302 303 304 305 306 307 308 309 60 atoms in group subset_Cl group subset_Cl id 310 311 312 313 314 315 316 317 318 319 70 atoms in group subset_Cl group subset_Cl id 320 321 322 323 324 325 326 327 328 329 80 atoms in group subset_Cl group subset_Cl id 330 331 332 333 334 335 336 337 338 339 90 atoms in group subset_Cl group subset_Cl id 340 341 342 343 344 345 346 347 348 349 100 atoms in group subset_Cl group subset_Cl id 350 351 352 353 354 355 356 357 358 359 110 atoms in group subset_Cl group subset_Cl id 360 361 362 363 364 365 366 367 368 369 120 atoms in group subset_Cl group subset_Cl id 370 371 372 373 374 375 376 377 378 379 130 atoms in group subset_Cl group subset_Cl id 380 381 382 383 384 385 386 387 388 389 140 atoms in group subset_Cl group subset_Cl id 390 391 392 393 394 395 396 397 398 399 150 atoms in group subset_Cl group subset_Cl id 400 401 402 403 404 405 406 407 408 409 160 atoms in group subset_Cl group subset_Cl id 410 411 412 413 414 415 416 417 418 419 170 atoms in group subset_Cl group subset_Cl id 420 421 422 423 424 425 426 427 428 429 180 atoms in group subset_Cl group subset_Cl id 430 431 432 433 434 435 436 437 438 439 190 atoms in group subset_Cl group subset_Cl id 440 441 442 443 444 445 446 447 448 449 200 atoms in group subset_Cl group subset_Cl id 450 451 452 453 454 455 456 457 458 459 210 atoms in group subset_Cl group subset_Cl id 460 461 462 463 464 465 466 467 468 469 220 atoms in group subset_Cl group subset_Cl id 470 471 472 473 474 475 476 477 478 479 230 atoms in group subset_Cl group subset_Cl id 480 481 482 483 484 485 486 487 488 489 240 atoms in group subset_Cl group subset_Cl id 490 491 492 493 494 495 496 497 498 499 250 atoms in group subset_Cl group subset_Cl id 500 501 502 503 504 505 506 507 508 509 260 atoms in group subset_Cl group subset_Cl id 510 511 512 513 514 515 516 517 518 519 270 atoms in group subset_Cl group subset_Cl id 520 521 522 523 524 525 526 527 528 529 280 atoms in group subset_Cl group subset_Cl id 530 531 532 533 534 535 536 537 538 539 290 atoms in group subset_Cl group subset_Cl id 540 541 542 543 544 545 546 547 548 549 300 atoms in group subset_Cl group subset_Cl id 550 551 552 553 554 555 556 557 558 559 310 atoms in group subset_Cl group subset_Cl id 560 561 562 563 564 565 566 567 568 569 320 atoms in group subset_Cl group subset_Cl id 570 571 572 573 574 575 576 577 578 579 330 atoms in group subset_Cl group subset_Cl id 580 581 582 583 584 585 586 587 588 589 340 atoms in group subset_Cl group subset_Cl id 590 591 592 593 594 595 596 597 598 599 350 atoms in group subset_Cl group subset_Cl id 600 601 602 603 604 605 606 607 608 609 360 atoms in group subset_Cl group subset_Cl id 610 611 612 613 614 615 616 617 618 619 370 atoms in group subset_Cl group subset_Cl id 620 621 622 623 624 625 626 627 628 629 380 atoms in group subset_Cl group subset_Cl id 630 631 632 633 634 635 636 637 638 639 390 atoms in group subset_Cl group subset_Cl id 640 641 642 393 atoms in group subset_Cl group subset_O(SO4) id 644 645 646 647 649 650 651 652 654 655 10 atoms in group subset_O(SO4) group subset_O(SO4) id 656 657 659 660 661 662 664 665 666 667 20 atoms in group subset_O(SO4) group subset_O(SO4) id 669 670 671 672 674 675 676 677 679 680 30 atoms in group subset_O(SO4) group subset_O(SO4) id 681 682 684 685 686 687 689 690 691 692 40 atoms in group subset_O(SO4) group subset_O(SO4) id 694 695 696 697 699 700 701 702 704 705 50 atoms in group subset_O(SO4) group subset_O(SO4) id 706 707 709 710 711 712 714 715 716 717 60 atoms in group subset_O(SO4) group subset_O(SO4) id 719 720 721 722 724 725 726 727 729 730 70 atoms in group subset_O(SO4) group subset_O(SO4) id 731 732 734 735 736 737 739 740 741 742 80 atoms in group subset_O(SO4) group subset_O(SO4) id 744 745 746 747 749 750 751 752 754 755 90 atoms in group subset_O(SO4) group subset_O(SO4) id 756 757 759 760 761 762 764 765 766 767 100 atoms in group subset_O(SO4) group subset_O(SO4) id 769 770 771 772 774 775 776 777 779 780 110 atoms in group subset_O(SO4) group subset_O(SO4) id 781 782 784 785 786 787 789 790 791 792 120 atoms in group subset_O(SO4) group subset_O(SO4) id 794 795 796 797 124 atoms in group subset_O(SO4) group subset_S(SO4) id 643 648 653 658 663 668 673 678 683 688 10 atoms in group subset_S(SO4) group subset_S(SO4) id 693 698 703 708 713 718 723 728 733 738 20 atoms in group subset_S(SO4) group subset_S(SO4) id 743 748 753 758 763 768 773 778 783 788 30 atoms in group subset_S(SO4) group subset_S(SO4) id 793 31 atoms in group subset_S(SO4) group subset_O(H2O) id 798 801 804 807 810 813 816 819 822 825 10 atoms in group subset_O(H2O) group subset_O(H2O) id 828 831 834 837 840 843 846 849 852 855 20 atoms in group subset_O(H2O) group subset_O(H2O) id 858 861 864 867 870 873 876 879 882 885 30 atoms in group subset_O(H2O) group subset_O(H2O) id 888 891 894 897 900 903 906 909 912 915 40 atoms in group subset_O(H2O) group subset_O(H2O) id 918 921 924 927 930 933 936 939 942 945 50 atoms in group subset_O(H2O) group subset_O(H2O) id 948 951 954 957 960 963 966 969 972 975 60 atoms in group subset_O(H2O) group subset_O(H2O) id 978 981 984 987 990 993 996 999 1002 1005 70 atoms in group subset_O(H2O) group subset_O(H2O) id 1008 1011 1014 1017 1020 1023 1026 1029 1032 1035 80 atoms in group subset_O(H2O) group subset_O(H2O) id 1038 1041 1044 1047 1050 1053 1056 1059 1062 1065 90 atoms in group subset_O(H2O) group subset_O(H2O) id 1068 1071 1074 1077 1080 1083 1086 1089 1092 1095 100 atoms in group subset_O(H2O) group subset_O(H2O) id 1098 1101 1104 1107 1110 1113 1116 1119 1122 1125 110 atoms in group subset_O(H2O) group subset_O(H2O) id 1128 1131 1134 1137 1140 1143 1146 1149 1152 1155 120 atoms in group subset_O(H2O) group subset_O(H2O) id 1158 1161 1164 1167 1170 1173 1176 1179 1182 1185 130 atoms in group subset_O(H2O) group subset_O(H2O) id 1188 1191 1194 1197 1200 1203 1206 1209 1212 1215 140 atoms in group subset_O(H2O) group subset_O(H2O) id 1218 1221 1224 1227 1230 1233 1236 1239 1242 1245 150 atoms in group subset_O(H2O) group subset_O(H2O) id 1248 1251 1254 1257 1260 1263 1266 1269 1272 1275 160 atoms in group subset_O(H2O) group subset_O(H2O) id 1278 1281 1284 1287 1290 1293 1296 1299 1302 1305 170 atoms in group subset_O(H2O) group subset_O(H2O) id 1308 1311 1314 1317 1320 1323 1326 1329 1332 1335 180 atoms in group subset_O(H2O) group subset_O(H2O) id 1338 1341 1344 1347 1350 1353 1356 1359 1362 1365 190 atoms in group subset_O(H2O) group subset_O(H2O) id 1368 1371 1374 1377 1380 1383 1386 1389 1392 1395 200 atoms in group subset_O(H2O) group subset_O(H2O) id 1398 1401 1404 1407 1410 1413 1416 1419 1422 1425 210 atoms in group subset_O(H2O) group subset_O(H2O) id 1428 1431 1434 1437 1440 1443 1446 1449 1452 1455 220 atoms in group subset_O(H2O) group subset_O(H2O) id 1458 1461 1464 1467 1470 1473 1476 1479 1482 1485 230 atoms in group subset_O(H2O) group subset_O(H2O) id 1488 1491 1494 1497 1500 1503 1506 1509 1512 1515 240 atoms in group subset_O(H2O) group subset_O(H2O) id 1518 1521 1524 1527 1530 1533 1536 1539 1542 1545 250 atoms in group subset_O(H2O) group subset_O(H2O) id 1548 1551 1554 1557 1560 1563 1566 1569 1572 1575 260 atoms in group subset_O(H2O) group subset_O(H2O) id 1578 1581 1584 1587 1590 1593 1596 1599 1602 1605 270 atoms in group subset_O(H2O) group subset_O(H2O) id 1608 1611 1614 1617 1620 1623 1626 1629 1632 1635 280 atoms in group subset_O(H2O) group subset_O(H2O) id 1638 1641 1644 1647 1650 1653 1656 1659 1662 1665 290 atoms in group subset_O(H2O) group subset_O(H2O) id 1668 1671 1674 1677 1680 1683 1686 1689 1692 1695 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1698 1701 1704 1707 1710 1713 1716 1719 1722 1725 310 atoms in group subset_O(H2O) group subset_O(H2O) id 1728 1731 1734 1737 1740 1743 1746 1749 1752 1755 320 atoms in group subset_O(H2O) group subset_O(H2O) id 1758 1761 1764 1767 1770 1773 1776 1779 1782 1785 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1788 1791 1794 1797 1800 1803 1806 1809 1812 1815 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1818 1821 1824 1827 1830 1833 1836 1839 1842 1845 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1848 1851 1854 1857 1860 1863 1866 1869 1872 1875 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1878 1881 1884 1887 1890 1893 1896 1899 1902 1905 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1908 1911 1914 1917 1920 1923 1926 1929 1932 1935 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1938 1941 1944 1947 1950 1953 1956 1959 1962 1965 390 atoms in group subset_O(H2O) group subset_O(H2O) id 1968 1971 1974 1977 1980 1983 1986 1989 1992 1995 400 atoms in group subset_O(H2O) group subset_O(H2O) id 1998 2001 2004 2007 2010 2013 2016 2019 2022 2025 410 atoms in group subset_O(H2O) group subset_O(H2O) id 2028 2031 2034 2037 2040 2043 2046 2049 2052 2055 420 atoms in group subset_O(H2O) group subset_O(H2O) id 2058 2061 2064 2067 2070 2073 2076 2079 2082 2085 430 atoms in group subset_O(H2O) group subset_O(H2O) id 2088 2091 2094 2097 2100 2103 2106 2109 2112 2115 440 atoms in group subset_O(H2O) group subset_O(H2O) id 2118 2121 2124 2127 2130 2133 2136 2139 2142 2145 450 atoms in group subset_O(H2O) group subset_O(H2O) id 2148 2151 2154 2157 2160 2163 2166 2169 2172 2175 460 atoms in group subset_O(H2O) group subset_O(H2O) id 2178 2181 2184 2187 2190 2193 2196 2199 2202 2205 470 atoms in group subset_O(H2O) group subset_O(H2O) id 2208 2211 2214 2217 2220 2223 2226 2229 2232 2235 480 atoms in group subset_O(H2O) group subset_O(H2O) id 2238 2241 2244 2247 2250 2253 2256 2259 2262 2265 490 atoms in group subset_O(H2O) group subset_O(H2O) id 2268 2271 2274 2277 2280 2283 2286 2289 2292 2295 500 atoms in group subset_O(H2O) group subset_O(H2O) id 2298 2301 2304 2307 2310 2313 2316 2319 2322 2325 510 atoms in group subset_O(H2O) group subset_O(H2O) id 2328 2331 2334 2337 2340 2343 2346 2349 2352 2355 520 atoms in group subset_O(H2O) group subset_O(H2O) id 2358 2361 2364 2367 2370 2373 2376 2379 2382 2385 530 atoms in group subset_O(H2O) group subset_O(H2O) id 2388 2391 2394 2397 2400 2403 2406 2409 2412 2415 540 atoms in group subset_O(H2O) group subset_O(H2O) id 2418 2421 2424 2427 2430 2433 2436 2439 2442 2445 550 atoms in group subset_O(H2O) group subset_O(H2O) id 2448 2451 2454 2457 2460 2463 2466 2469 2472 2475 560 atoms in group subset_O(H2O) group subset_O(H2O) id 2478 2481 2484 2487 2490 2493 2496 2499 2502 2505 570 atoms in group subset_O(H2O) group subset_O(H2O) id 2508 2511 2514 2517 2520 2523 2526 2529 2532 2535 580 atoms in group subset_O(H2O) group subset_O(H2O) id 2538 2541 2544 2547 2550 2553 2556 2559 2562 2565 590 atoms in group subset_O(H2O) group subset_O(H2O) id 2568 2571 2574 2577 2580 2583 2586 2589 2592 2595 600 atoms in group subset_O(H2O) group subset_O(H2O) id 2598 2601 2604 2607 2610 2613 2616 2619 2622 2625 610 atoms in group subset_O(H2O) group subset_O(H2O) id 2628 2631 2634 2637 2640 2643 2646 2649 2652 2655 620 atoms in group subset_O(H2O) group subset_O(H2O) id 2658 2661 2664 2667 2670 2673 2676 2679 2682 2685 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2688 2691 2694 2697 2700 2703 2706 2709 2712 2715 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2718 2721 2724 2727 2730 2733 2736 2739 2742 2745 650 atoms in group subset_O(H2O) group subset_O(H2O) id 2748 2751 2754 2757 2760 2763 2766 2769 2772 2775 660 atoms in group subset_O(H2O) group subset_O(H2O) id 2778 2781 2784 2787 2790 2793 2796 2799 2802 2805 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2808 2811 2814 2817 2820 2823 2826 2829 2832 2835 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2838 2841 2844 2847 2850 2853 2856 2859 2862 2865 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2868 2871 2874 2877 2880 2883 2886 2889 2892 2895 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2898 2901 2904 2907 2910 2913 2916 2919 2922 2925 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2928 2931 2934 2937 2940 2943 2946 2949 2952 2955 720 atoms in group subset_O(H2O) group subset_O(H2O) id 2958 2961 2964 2967 2970 2973 2976 2979 2982 2985 730 atoms in group subset_O(H2O) group subset_O(H2O) id 2988 2991 2994 2997 3000 3003 3006 3009 3012 3015 740 atoms in group subset_O(H2O) group subset_O(H2O) id 3018 3021 3024 3027 3030 3033 3036 3039 3042 3045 750 atoms in group subset_O(H2O) group subset_O(H2O) id 3048 3051 3054 3057 3060 3063 3066 3069 3072 3075 760 atoms in group subset_O(H2O) group subset_O(H2O) id 3078 3081 3084 3087 3090 3093 3096 3099 3102 3105 770 atoms in group subset_O(H2O) group subset_O(H2O) id 3108 3111 3114 3117 3120 3123 3126 3129 3132 3135 780 atoms in group subset_O(H2O) group subset_O(H2O) id 3138 3141 3144 3147 3150 3153 3156 3159 3162 3165 790 atoms in group subset_O(H2O) group subset_O(H2O) id 3168 3171 3174 3177 3180 3183 3186 3189 3192 3195 800 atoms in group subset_O(H2O) group subset_O(H2O) id 3198 3201 3204 3207 3210 3213 3216 3219 3222 3225 810 atoms in group subset_O(H2O) group subset_O(H2O) id 3228 3231 3234 3237 3240 3243 3246 3249 3252 3255 820 atoms in group subset_O(H2O) group subset_O(H2O) id 3258 3261 3264 3267 3270 3273 3276 3279 3282 3285 830 atoms in group subset_O(H2O) group subset_O(H2O) id 3288 3291 3294 3297 3300 3303 3306 3309 3312 3315 840 atoms in group subset_O(H2O) group subset_O(H2O) id 3318 3321 3324 3327 3330 3333 3336 3339 3342 3345 850 atoms in group subset_O(H2O) group subset_O(H2O) id 3348 3351 3354 3357 3360 3363 3366 3369 3372 3375 860 atoms in group subset_O(H2O) group subset_O(H2O) id 3378 3381 3384 3387 3390 3393 3396 3399 3402 3405 870 atoms in group subset_O(H2O) group subset_O(H2O) id 3408 3411 3414 3417 3420 3423 3426 3429 3432 3435 880 atoms in group subset_O(H2O) group subset_O(H2O) id 3438 3441 3444 3447 3450 3453 3456 3459 3462 3465 890 atoms in group subset_O(H2O) group subset_O(H2O) id 3468 3471 3474 3477 3480 3483 3486 3489 3492 3495 900 atoms in group subset_O(H2O) group subset_O(H2O) id 3498 3501 3504 3507 3510 3513 3516 3519 3522 3525 910 atoms in group subset_O(H2O) group subset_O(H2O) id 3528 3531 3534 3537 3540 3543 3546 3549 3552 3555 920 atoms in group subset_O(H2O) group subset_O(H2O) id 3558 3561 3564 3567 3570 3573 3576 3579 3582 3585 930 atoms in group subset_O(H2O) group subset_O(H2O) id 3588 3591 3594 3597 3600 3603 3606 3609 3612 3615 940 atoms in group subset_O(H2O) group subset_O(H2O) id 3618 3621 3624 3627 3630 3633 3636 3639 3642 3645 950 atoms in group subset_O(H2O) group subset_O(H2O) id 3648 3651 3654 3657 3660 3663 3666 3669 3672 3675 960 atoms in group subset_O(H2O) group subset_O(H2O) id 3678 3681 3684 3687 3690 3693 3696 3699 3702 3705 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3708 3711 3714 3717 3720 3723 3726 3729 3732 3735 980 atoms in group subset_O(H2O) group subset_O(H2O) id 3738 3741 3744 3747 3750 3753 3756 3759 3762 3765 990 atoms in group subset_O(H2O) group subset_O(H2O) id 3768 3771 3774 3777 3780 3783 3786 3789 3792 3795 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3798 3801 3804 3807 3810 3813 3816 3819 3822 3825 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3828 3831 3834 3837 3840 3843 3846 3849 3852 3855 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3858 3861 3864 3867 3870 3873 3876 3879 3882 3885 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3888 3891 3894 3897 3900 3903 3906 3909 3912 3915 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3918 3921 3924 3927 3930 3933 3936 3939 3942 3945 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3948 3951 3954 3957 3960 3963 3966 3969 3972 3975 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 3978 3981 3984 3987 3990 3993 3996 3999 4002 4005 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 4008 4011 4014 4017 4020 4023 4026 4029 4032 4035 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 4038 4041 4044 4047 4050 4053 4056 4059 4062 4065 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 4068 4071 4074 4077 4080 4083 4086 4089 4092 4095 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 4098 4101 4104 4107 4110 4113 4116 4119 4122 4125 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 4128 4131 4134 4137 4140 4143 4146 4149 4152 4155 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 4158 4161 4164 4167 4170 4173 4176 4179 4182 4185 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 4188 4191 4194 4197 4200 4203 4206 4209 4212 4215 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 4218 4221 4224 4227 4230 4233 4236 4239 4242 4245 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 4248 4251 4254 4257 4260 4263 4266 4269 4272 4275 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 4278 4281 4284 4287 4290 4293 4296 4299 4302 4305 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 4308 4311 4314 4317 4320 4323 4326 4329 4332 4335 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 4338 4341 4344 4347 4350 4353 4356 4359 4362 4365 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 4368 4371 4374 4377 4380 4383 4386 4389 4392 4395 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 4398 4401 4404 4407 4410 4413 4416 4419 4422 4425 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 4428 4431 4434 4437 4440 4443 4446 4449 4452 4455 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 4458 4461 4464 4467 4470 4473 4476 4479 4482 4485 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 4488 4491 4494 4497 4500 4503 4506 4509 4512 4515 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 4518 4521 4524 4527 4530 4533 4536 4539 4542 4545 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 4548 4551 4554 4557 4560 4563 4566 4569 4572 4575 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 4578 4581 4584 4587 4590 4593 4596 4599 4602 4605 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 4608 4611 4614 4617 4620 4623 4626 4629 4632 4635 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 4638 4641 4644 4647 4650 4653 4656 4659 4662 4665 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 4668 4671 4674 4677 4680 4683 4686 4689 4692 4695 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4698 4701 4704 4707 4710 4713 4716 4719 4722 4725 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 4728 4731 4734 4737 4740 4743 4746 4749 4752 4755 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 4758 4761 4764 4767 4770 4773 4776 4779 4782 4785 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4788 4791 4794 4797 4800 4803 4806 4809 4812 4815 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4818 4821 4824 4827 4830 4833 4836 4839 4842 4845 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4848 4851 4854 4857 4860 4863 4866 4869 4872 4875 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4878 4881 4884 4887 4890 4893 4896 4899 4902 4905 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4908 4911 4914 4917 4920 4923 4926 4929 4932 4935 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4938 4941 4944 4947 4950 4953 4956 4959 4962 4965 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 4968 4971 4974 4977 4980 4983 4986 4989 4992 4995 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 4998 5001 5004 5007 5010 5013 5016 5019 5022 5025 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 5028 5031 5034 5037 5040 5043 5046 5049 5052 5055 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 5058 5061 5064 5067 5070 5073 5076 5079 5082 5085 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 5088 5091 5094 5097 5100 5103 5106 5109 5112 5115 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 5118 5121 5124 5127 5130 5133 5136 5139 5142 5145 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 5148 5151 5154 5157 5160 5163 5166 5169 5172 5175 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 5178 5181 5184 5187 5190 5193 5196 5199 5202 5205 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 5208 5211 5214 5217 5220 5223 5226 5229 5232 5235 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 5238 5241 5244 5247 5250 5253 5256 5259 5262 5265 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 5268 5271 5274 5277 5280 5283 5286 5289 5292 5295 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 5298 5301 5304 5307 5310 5313 5316 5319 5322 5325 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 5328 5331 5334 5337 5340 5343 5346 5349 5352 5355 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 5358 5361 5364 5367 5370 5373 5376 5379 5382 5385 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 5388 5391 5394 5397 5400 5403 5406 5409 5412 5415 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 5418 5421 5424 5427 5430 5433 5436 5439 5442 5445 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 5448 5451 5454 5457 5460 5463 5466 5469 5472 5475 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 5478 5481 5484 5487 5490 5493 5496 5499 5502 5505 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 5508 5511 5514 5517 5520 5523 5526 5529 5532 5535 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 5538 5541 5544 5547 5550 5553 5556 5559 5562 5565 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 5568 5571 5574 5577 5580 5583 5586 5589 5592 5595 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 5598 5601 5604 5607 5610 5613 5616 5619 5622 5625 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 5628 5631 5634 5637 5640 5643 5646 5649 5652 5655 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 5658 5661 5664 5667 5670 5673 5676 5679 5682 5685 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5688 5691 5694 5697 5700 5703 5706 5709 5712 5715 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5718 5721 5724 5727 5730 5733 5736 5739 5742 5745 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 5748 5751 5754 5757 5760 5763 5766 5769 5772 5775 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 5778 5781 5784 5787 5790 5793 5796 5799 5802 5805 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5808 5811 5814 5817 5820 5823 5826 5829 5832 5835 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5838 5841 5844 5847 5850 5853 5856 5859 5862 5865 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 5868 5871 5874 5877 5880 5883 5886 5889 5892 5895 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 5898 5901 5904 5907 5910 5913 5916 5919 5922 5925 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 5928 5931 5934 5937 5940 5943 5946 5949 5952 5955 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 5958 5961 5964 5967 5970 5973 5976 5979 5982 5985 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 5988 5991 5994 5997 6000 6003 6006 6009 6012 6015 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 6018 6021 6024 6027 6030 6033 6036 6039 6042 6045 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 6048 6051 6054 6057 6060 6063 6066 6069 6072 6075 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 6078 6081 6084 6087 6090 6093 6096 6099 6102 6105 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 6108 6111 6114 6117 6120 6123 6126 6129 6132 6135 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 6138 6141 6144 6147 6150 6153 6156 6159 6162 6165 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 6168 6171 6174 6177 6180 6183 6186 6189 6192 6195 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 6198 6201 6204 6207 6210 6213 6216 6219 6222 6225 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 6228 6231 6234 6237 6240 6243 6246 6249 6252 6255 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 6258 6261 6264 6267 6270 6273 6276 6279 6282 6285 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 6288 6291 6294 6297 6300 6303 6306 6309 6312 6315 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 6318 6321 6324 6327 6330 6333 6336 6339 6342 6345 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 6348 6351 6354 6357 6360 6363 6366 6369 6372 6375 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 6378 6381 6384 6387 6390 6393 6396 6399 6402 6405 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 6408 6411 6414 6417 6420 6423 6426 6429 6432 6435 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 6438 6441 6444 6447 6450 6453 6456 6459 6462 6465 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 6468 6471 6474 6477 6480 6483 6486 6489 6492 6495 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 6498 6501 6504 6507 6510 6513 6516 6519 6522 6525 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 6528 6531 6534 6537 6540 6543 6546 6549 6552 6555 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 6558 6561 6564 6567 6570 6573 6576 6579 6582 6585 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 6588 6591 6594 6597 6600 6603 6606 6609 6612 6615 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 6618 6621 6624 6627 6630 6633 6636 6639 6642 6645 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 6648 6651 6654 6657 6660 6663 6666 6669 6672 6675 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 6678 6681 6684 6687 6690 6693 6696 6699 6702 6705 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 6708 6711 6714 6717 6720 6723 6726 6729 6732 6735 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 6738 6741 6744 6747 6750 6753 6756 6759 6762 6765 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 6768 6771 6774 6777 6780 6783 6786 6789 6792 6795 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 6798 6801 6804 6807 6810 6813 6816 6819 6822 6825 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 6828 6831 6834 6837 6840 6843 6846 6849 6852 6855 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 6858 6861 6864 6867 6870 6873 6876 6879 6882 6885 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 6888 6891 6894 6897 6900 6903 6906 6909 6912 6915 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 6918 6921 6924 6927 6930 6933 6936 6939 6942 6945 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 6948 6951 6954 6957 6960 6963 6966 6969 6972 6975 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 6978 6981 6984 6987 6990 6993 6996 6999 7002 7005 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 7008 7011 7014 7017 7020 7023 7026 7029 7032 7035 2080 atoms in group subset_O(H2O) group subset_O(H2O) id 7038 7041 7044 7047 7050 7053 7056 7059 7062 7065 2090 atoms in group subset_O(H2O) group subset_O(H2O) id 7068 7071 7074 7077 7080 7083 7086 7089 7092 7095 2100 atoms in group subset_O(H2O) group subset_O(H2O) id 7098 7101 7104 7107 7110 7113 7116 7119 7122 7125 2110 atoms in group subset_O(H2O) group subset_O(H2O) id 7128 7131 7134 7137 7140 7143 7146 7149 7152 7155 2120 atoms in group subset_O(H2O) group subset_O(H2O) id 7158 7161 7164 7167 7170 7173 7176 7179 7182 7185 2130 atoms in group subset_O(H2O) group subset_O(H2O) id 7188 7191 7194 7197 7200 7203 7206 7209 7212 7215 2140 atoms in group subset_O(H2O) group subset_O(H2O) id 7218 7221 7224 7227 7230 7233 7236 7239 7242 7245 2150 atoms in group subset_O(H2O) group subset_O(H2O) id 7248 7251 7254 7257 7260 7263 7266 7269 7272 7275 2160 atoms in group subset_O(H2O) group subset_O(H2O) id 7278 7281 7284 7287 7290 7293 7296 7299 7302 7305 2170 atoms in group subset_O(H2O) group subset_O(H2O) id 7308 7311 7314 7317 7320 7323 7326 7329 7332 7335 2180 atoms in group subset_O(H2O) group subset_O(H2O) id 7338 7341 7344 7347 7350 7353 7356 7359 7362 7365 2190 atoms in group subset_O(H2O) group subset_O(H2O) id 7368 7371 7374 7377 7380 7383 7386 7389 7392 7395 2200 atoms in group subset_O(H2O) group subset_O(H2O) id 7398 7401 7404 7407 7410 7413 7416 7419 7422 7425 2210 atoms in group subset_O(H2O) group subset_O(H2O) id 7428 7431 7434 7437 7440 7443 7446 7449 7452 7455 2220 atoms in group subset_O(H2O) group subset_O(H2O) id 7458 7461 7464 7467 7470 7473 7476 7479 7482 7485 2230 atoms in group subset_O(H2O) group subset_O(H2O) id 7488 7491 7494 7497 7500 7503 7506 7509 7512 7515 2240 atoms in group subset_O(H2O) group subset_O(H2O) id 7518 7521 7524 7527 7530 7533 7536 7539 7542 7545 2250 atoms in group subset_O(H2O) group subset_O(H2O) id 7548 7551 7554 7557 7560 7563 7566 7569 7572 7575 2260 atoms in group subset_O(H2O) group subset_O(H2O) id 7578 7581 7584 7587 7590 7593 7596 7599 7602 7605 2270 atoms in group subset_O(H2O) group subset_O(H2O) id 7608 7611 7614 7617 7620 7623 7626 7629 7632 7635 2280 atoms in group subset_O(H2O) group subset_O(H2O) id 7638 7641 7644 7647 7650 7653 7656 7659 7662 7665 2290 atoms in group subset_O(H2O) group subset_O(H2O) id 7668 7671 7674 7677 7680 7683 7686 7689 7692 7695 2300 atoms in group subset_O(H2O) group subset_O(H2O) id 7698 7701 7704 7707 7710 7713 7716 7719 7722 7725 2310 atoms in group subset_O(H2O) group subset_O(H2O) id 7728 7731 7734 7737 7740 7743 7746 7749 7752 7755 2320 atoms in group subset_O(H2O) group subset_O(H2O) id 7758 7761 7764 7767 7770 7773 7776 7779 7782 7785 2330 atoms in group subset_O(H2O) group subset_O(H2O) id 7788 7791 7794 7797 7800 7803 7806 7809 7812 7815 2340 atoms in group subset_O(H2O) group subset_O(H2O) id 7818 7821 7824 7827 7830 7833 7836 7839 7842 7845 2350 atoms in group subset_O(H2O) group subset_O(H2O) id 7848 7851 7854 7857 7860 7863 7866 7869 7872 7875 2360 atoms in group subset_O(H2O) group subset_O(H2O) id 7878 7881 7884 7887 7890 7893 7896 7899 7902 7905 2370 atoms in group subset_O(H2O) group subset_O(H2O) id 7908 7911 7914 7917 7920 7923 7926 7929 7932 7935 2380 atoms in group subset_O(H2O) group subset_O(H2O) id 7938 7941 7944 7947 7950 7953 7956 7959 7962 7965 2390 atoms in group subset_O(H2O) group subset_O(H2O) id 7968 7971 7974 7977 7980 7983 7986 7989 7992 7995 2400 atoms in group subset_O(H2O) group subset_O(H2O) id 7998 8001 8004 8007 8010 8013 8016 8019 8022 8025 2410 atoms in group subset_O(H2O) group subset_O(H2O) id 8028 8031 8034 8037 8040 8043 8046 8049 8052 8055 2420 atoms in group subset_O(H2O) group subset_O(H2O) id 8058 8061 8064 8067 8070 8073 8076 8079 8082 8085 2430 atoms in group subset_O(H2O) group subset_O(H2O) id 8088 8091 8094 8097 8100 8103 8106 8109 8112 8115 2440 atoms in group subset_O(H2O) group subset_O(H2O) id 8118 8121 8124 8127 8130 8133 8136 8139 8142 8145 2450 atoms in group subset_O(H2O) group subset_O(H2O) id 8148 8151 8154 8157 8160 8163 8166 8169 8172 8175 2460 atoms in group subset_O(H2O) group subset_O(H2O) id 8178 8181 8184 8187 8190 8193 8196 8199 8202 8205 2470 atoms in group subset_O(H2O) group subset_O(H2O) id 8208 8211 8214 8217 8220 8223 8226 8229 8232 8235 2480 atoms in group subset_O(H2O) group subset_O(H2O) id 8238 8241 8244 8247 8250 8253 8256 8259 8262 8265 2490 atoms in group subset_O(H2O) group subset_O(H2O) id 8268 8271 8274 8277 8280 8283 8286 8289 8292 8295 2500 atoms in group subset_O(H2O) group subset_O(H2O) id 8298 8301 8304 8307 8310 8313 8316 8319 8322 8325 2510 atoms in group subset_O(H2O) group subset_O(H2O) id 8328 8331 8334 8337 8340 8343 8346 8349 8352 8355 2520 atoms in group subset_O(H2O) group subset_O(H2O) id 8358 8361 8364 8367 8370 8373 8376 8379 8382 8385 2530 atoms in group subset_O(H2O) group subset_O(H2O) id 8388 8391 8394 8397 8400 8403 8406 8409 8412 8415 2540 atoms in group subset_O(H2O) group subset_O(H2O) id 8418 8421 8424 8427 8430 8433 8436 8439 8442 8445 2550 atoms in group subset_O(H2O) group subset_O(H2O) id 8448 8451 8454 8457 8460 8463 8466 8469 8472 8475 2560 atoms in group subset_O(H2O) group subset_O(H2O) id 8478 8481 8484 8487 8490 8493 8496 8499 8502 8505 2570 atoms in group subset_O(H2O) group subset_O(H2O) id 8508 8511 8514 8517 8520 8523 8526 8529 8532 8535 2580 atoms in group subset_O(H2O) group subset_O(H2O) id 8538 8541 8544 8547 8550 8553 8556 8559 8562 8565 2590 atoms in group subset_O(H2O) group subset_O(H2O) id 8568 8571 8574 8577 8580 8583 8586 8589 8592 8595 2600 atoms in group subset_O(H2O) group subset_O(H2O) id 8598 8601 8604 8607 8610 8613 8616 8619 8622 8625 2610 atoms in group subset_O(H2O) group subset_O(H2O) id 8628 8631 8634 8637 8640 8643 8646 8649 8652 8655 2620 atoms in group subset_O(H2O) group subset_O(H2O) id 8658 8661 8664 8667 8670 8673 8676 8679 8682 8685 2630 atoms in group subset_O(H2O) group subset_O(H2O) id 8688 8691 8694 8697 8700 8703 8706 8709 8712 8715 2640 atoms in group subset_O(H2O) group subset_O(H2O) id 8718 8721 8724 8727 8730 8733 8736 8739 8742 8745 2650 atoms in group subset_O(H2O) group subset_O(H2O) id 8748 8751 8754 8757 8760 8763 8766 8769 8772 8775 2660 atoms in group subset_O(H2O) group subset_O(H2O) id 8778 8781 8784 8787 8790 8793 8796 8799 8802 8805 2670 atoms in group subset_O(H2O) group subset_O(H2O) id 8808 8811 8814 8817 8820 8823 8826 8829 8832 8835 2680 atoms in group subset_O(H2O) group subset_O(H2O) id 8838 8841 8844 8847 8850 8853 8856 8859 8862 8865 2690 atoms in group subset_O(H2O) group subset_O(H2O) id 8868 8871 8874 8877 8880 8883 8886 8889 8892 8895 2700 atoms in group subset_O(H2O) group subset_O(H2O) id 8898 8901 8904 8907 8910 8913 8916 8919 8922 8925 2710 atoms in group subset_O(H2O) group subset_O(H2O) id 8928 8931 8934 8937 8940 8943 8946 8949 8952 8955 2720 atoms in group subset_O(H2O) group subset_O(H2O) id 8958 8961 8964 8967 8970 8973 8976 8979 8982 8985 2730 atoms in group subset_O(H2O) group subset_O(H2O) id 8988 8991 8994 8997 9000 9003 9006 9009 9012 9015 2740 atoms in group subset_O(H2O) group subset_O(H2O) id 9018 9021 9024 9027 9030 9033 9036 9039 9042 9045 2750 atoms in group subset_O(H2O) group subset_O(H2O) id 9048 9051 9054 9057 9060 9063 9066 9069 9072 9075 2760 atoms in group subset_O(H2O) group subset_O(H2O) id 9078 9081 9084 9087 9090 9093 9096 9099 2768 atoms in group subset_O(H2O) group subset_H(H2O) id 799 800 802 803 805 806 808 809 811 812 10 atoms in group subset_H(H2O) group subset_H(H2O) id 814 815 817 818 820 821 823 824 826 827 20 atoms in group subset_H(H2O) group subset_H(H2O) id 829 830 832 833 835 836 838 839 841 842 30 atoms in group subset_H(H2O) group subset_H(H2O) id 844 845 847 848 850 851 853 854 856 857 40 atoms in group subset_H(H2O) group subset_H(H2O) id 859 860 862 863 865 866 868 869 871 872 50 atoms in group subset_H(H2O) group subset_H(H2O) id 874 875 877 878 880 881 883 884 886 887 60 atoms in group subset_H(H2O) group subset_H(H2O) id 889 890 892 893 895 896 898 899 901 902 70 atoms in group subset_H(H2O) group subset_H(H2O) id 904 905 907 908 910 911 913 914 916 917 80 atoms in group subset_H(H2O) group subset_H(H2O) id 919 920 922 923 925 926 928 929 931 932 90 atoms in group subset_H(H2O) group subset_H(H2O) id 934 935 937 938 940 941 943 944 946 947 100 atoms in group subset_H(H2O) group subset_H(H2O) id 949 950 952 953 955 956 958 959 961 962 110 atoms in group subset_H(H2O) group subset_H(H2O) id 964 965 967 968 970 971 973 974 976 977 120 atoms in group subset_H(H2O) group subset_H(H2O) id 979 980 982 983 985 986 988 989 991 992 130 atoms in group subset_H(H2O) group subset_H(H2O) id 994 995 997 998 1000 1001 1003 1004 1006 1007 140 atoms in group subset_H(H2O) group subset_H(H2O) id 1009 1010 1012 1013 1015 1016 1018 1019 1021 1022 150 atoms in group subset_H(H2O) group subset_H(H2O) id 1024 1025 1027 1028 1030 1031 1033 1034 1036 1037 160 atoms in group subset_H(H2O) group subset_H(H2O) id 1039 1040 1042 1043 1045 1046 1048 1049 1051 1052 170 atoms in group subset_H(H2O) group subset_H(H2O) id 1054 1055 1057 1058 1060 1061 1063 1064 1066 1067 180 atoms in group subset_H(H2O) group subset_H(H2O) id 1069 1070 1072 1073 1075 1076 1078 1079 1081 1082 190 atoms in group subset_H(H2O) group subset_H(H2O) id 1084 1085 1087 1088 1090 1091 1093 1094 1096 1097 200 atoms in group subset_H(H2O) group subset_H(H2O) id 1099 1100 1102 1103 1105 1106 1108 1109 1111 1112 210 atoms in group subset_H(H2O) group subset_H(H2O) id 1114 1115 1117 1118 1120 1121 1123 1124 1126 1127 220 atoms in group subset_H(H2O) group subset_H(H2O) id 1129 1130 1132 1133 1135 1136 1138 1139 1141 1142 230 atoms in group subset_H(H2O) group subset_H(H2O) id 1144 1145 1147 1148 1150 1151 1153 1154 1156 1157 240 atoms in group subset_H(H2O) group subset_H(H2O) id 1159 1160 1162 1163 1165 1166 1168 1169 1171 1172 250 atoms in group subset_H(H2O) group subset_H(H2O) id 1174 1175 1177 1178 1180 1181 1183 1184 1186 1187 260 atoms in group subset_H(H2O) group subset_H(H2O) id 1189 1190 1192 1193 1195 1196 1198 1199 1201 1202 270 atoms in group subset_H(H2O) group subset_H(H2O) id 1204 1205 1207 1208 1210 1211 1213 1214 1216 1217 280 atoms in group subset_H(H2O) group subset_H(H2O) id 1219 1220 1222 1223 1225 1226 1228 1229 1231 1232 290 atoms in group subset_H(H2O) group subset_H(H2O) id 1234 1235 1237 1238 1240 1241 1243 1244 1246 1247 300 atoms in group subset_H(H2O) group subset_H(H2O) id 1249 1250 1252 1253 1255 1256 1258 1259 1261 1262 310 atoms in group subset_H(H2O) group subset_H(H2O) id 1264 1265 1267 1268 1270 1271 1273 1274 1276 1277 320 atoms in group subset_H(H2O) group subset_H(H2O) id 1279 1280 1282 1283 1285 1286 1288 1289 1291 1292 330 atoms in group subset_H(H2O) group subset_H(H2O) id 1294 1295 1297 1298 1300 1301 1303 1304 1306 1307 340 atoms in group subset_H(H2O) group subset_H(H2O) id 1309 1310 1312 1313 1315 1316 1318 1319 1321 1322 350 atoms in group subset_H(H2O) group subset_H(H2O) id 1324 1325 1327 1328 1330 1331 1333 1334 1336 1337 360 atoms in group subset_H(H2O) group subset_H(H2O) id 1339 1340 1342 1343 1345 1346 1348 1349 1351 1352 370 atoms in group subset_H(H2O) group subset_H(H2O) id 1354 1355 1357 1358 1360 1361 1363 1364 1366 1367 380 atoms in group subset_H(H2O) group subset_H(H2O) id 1369 1370 1372 1373 1375 1376 1378 1379 1381 1382 390 atoms in group subset_H(H2O) group subset_H(H2O) id 1384 1385 1387 1388 1390 1391 1393 1394 1396 1397 400 atoms in group subset_H(H2O) group subset_H(H2O) id 1399 1400 1402 1403 1405 1406 1408 1409 1411 1412 410 atoms in group subset_H(H2O) group subset_H(H2O) id 1414 1415 1417 1418 1420 1421 1423 1424 1426 1427 420 atoms in group subset_H(H2O) group subset_H(H2O) id 1429 1430 1432 1433 1435 1436 1438 1439 1441 1442 430 atoms in group subset_H(H2O) group subset_H(H2O) id 1444 1445 1447 1448 1450 1451 1453 1454 1456 1457 440 atoms in group subset_H(H2O) group subset_H(H2O) id 1459 1460 1462 1463 1465 1466 1468 1469 1471 1472 450 atoms in group subset_H(H2O) group subset_H(H2O) id 1474 1475 1477 1478 1480 1481 1483 1484 1486 1487 460 atoms in group subset_H(H2O) group subset_H(H2O) id 1489 1490 1492 1493 1495 1496 1498 1499 1501 1502 470 atoms in group subset_H(H2O) group subset_H(H2O) id 1504 1505 1507 1508 1510 1511 1513 1514 1516 1517 480 atoms in group subset_H(H2O) group subset_H(H2O) id 1519 1520 1522 1523 1525 1526 1528 1529 1531 1532 490 atoms in group subset_H(H2O) group subset_H(H2O) id 1534 1535 1537 1538 1540 1541 1543 1544 1546 1547 500 atoms in group subset_H(H2O) group subset_H(H2O) id 1549 1550 1552 1553 1555 1556 1558 1559 1561 1562 510 atoms in group subset_H(H2O) group subset_H(H2O) id 1564 1565 1567 1568 1570 1571 1573 1574 1576 1577 520 atoms in group subset_H(H2O) group subset_H(H2O) id 1579 1580 1582 1583 1585 1586 1588 1589 1591 1592 530 atoms in group subset_H(H2O) group subset_H(H2O) id 1594 1595 1597 1598 1600 1601 1603 1604 1606 1607 540 atoms in group subset_H(H2O) group subset_H(H2O) id 1609 1610 1612 1613 1615 1616 1618 1619 1621 1622 550 atoms in group subset_H(H2O) group subset_H(H2O) id 1624 1625 1627 1628 1630 1631 1633 1634 1636 1637 560 atoms in group subset_H(H2O) group subset_H(H2O) id 1639 1640 1642 1643 1645 1646 1648 1649 1651 1652 570 atoms in group subset_H(H2O) group subset_H(H2O) id 1654 1655 1657 1658 1660 1661 1663 1664 1666 1667 580 atoms in group subset_H(H2O) group subset_H(H2O) id 1669 1670 1672 1673 1675 1676 1678 1679 1681 1682 590 atoms in group subset_H(H2O) group subset_H(H2O) id 1684 1685 1687 1688 1690 1691 1693 1694 1696 1697 600 atoms in group subset_H(H2O) group subset_H(H2O) id 1699 1700 1702 1703 1705 1706 1708 1709 1711 1712 610 atoms in group subset_H(H2O) group subset_H(H2O) id 1714 1715 1717 1718 1720 1721 1723 1724 1726 1727 620 atoms in group subset_H(H2O) group subset_H(H2O) id 1729 1730 1732 1733 1735 1736 1738 1739 1741 1742 630 atoms in group subset_H(H2O) group subset_H(H2O) id 1744 1745 1747 1748 1750 1751 1753 1754 1756 1757 640 atoms in group subset_H(H2O) group subset_H(H2O) id 1759 1760 1762 1763 1765 1766 1768 1769 1771 1772 650 atoms in group subset_H(H2O) group subset_H(H2O) id 1774 1775 1777 1778 1780 1781 1783 1784 1786 1787 660 atoms in group subset_H(H2O) group subset_H(H2O) id 1789 1790 1792 1793 1795 1796 1798 1799 1801 1802 670 atoms in group subset_H(H2O) group subset_H(H2O) id 1804 1805 1807 1808 1810 1811 1813 1814 1816 1817 680 atoms in group subset_H(H2O) group subset_H(H2O) id 1819 1820 1822 1823 1825 1826 1828 1829 1831 1832 690 atoms in group subset_H(H2O) group subset_H(H2O) id 1834 1835 1837 1838 1840 1841 1843 1844 1846 1847 700 atoms in group subset_H(H2O) group subset_H(H2O) id 1849 1850 1852 1853 1855 1856 1858 1859 1861 1862 710 atoms in group subset_H(H2O) group subset_H(H2O) id 1864 1865 1867 1868 1870 1871 1873 1874 1876 1877 720 atoms in group subset_H(H2O) group subset_H(H2O) id 1879 1880 1882 1883 1885 1886 1888 1889 1891 1892 730 atoms in group subset_H(H2O) group subset_H(H2O) id 1894 1895 1897 1898 1900 1901 1903 1904 1906 1907 740 atoms in group subset_H(H2O) group subset_H(H2O) id 1909 1910 1912 1913 1915 1916 1918 1919 1921 1922 750 atoms in group subset_H(H2O) group subset_H(H2O) id 1924 1925 1927 1928 1930 1931 1933 1934 1936 1937 760 atoms in group subset_H(H2O) group subset_H(H2O) id 1939 1940 1942 1943 1945 1946 1948 1949 1951 1952 770 atoms in group subset_H(H2O) group subset_H(H2O) id 1954 1955 1957 1958 1960 1961 1963 1964 1966 1967 780 atoms in group subset_H(H2O) group subset_H(H2O) id 1969 1970 1972 1973 1975 1976 1978 1979 1981 1982 790 atoms in group subset_H(H2O) group subset_H(H2O) id 1984 1985 1987 1988 1990 1991 1993 1994 1996 1997 800 atoms in group subset_H(H2O) group subset_H(H2O) id 1999 2000 2002 2003 2005 2006 2008 2009 2011 2012 810 atoms in group subset_H(H2O) group subset_H(H2O) id 2014 2015 2017 2018 2020 2021 2023 2024 2026 2027 820 atoms in group subset_H(H2O) group subset_H(H2O) id 2029 2030 2032 2033 2035 2036 2038 2039 2041 2042 830 atoms in group subset_H(H2O) group subset_H(H2O) id 2044 2045 2047 2048 2050 2051 2053 2054 2056 2057 840 atoms in group subset_H(H2O) group subset_H(H2O) id 2059 2060 2062 2063 2065 2066 2068 2069 2071 2072 850 atoms in group subset_H(H2O) group subset_H(H2O) id 2074 2075 2077 2078 2080 2081 2083 2084 2086 2087 860 atoms in group subset_H(H2O) group subset_H(H2O) id 2089 2090 2092 2093 2095 2096 2098 2099 2101 2102 870 atoms in group subset_H(H2O) group subset_H(H2O) id 2104 2105 2107 2108 2110 2111 2113 2114 2116 2117 880 atoms in group subset_H(H2O) group subset_H(H2O) id 2119 2120 2122 2123 2125 2126 2128 2129 2131 2132 890 atoms in group subset_H(H2O) group subset_H(H2O) id 2134 2135 2137 2138 2140 2141 2143 2144 2146 2147 900 atoms in group subset_H(H2O) group subset_H(H2O) id 2149 2150 2152 2153 2155 2156 2158 2159 2161 2162 910 atoms in group subset_H(H2O) group subset_H(H2O) id 2164 2165 2167 2168 2170 2171 2173 2174 2176 2177 920 atoms in group subset_H(H2O) group subset_H(H2O) id 2179 2180 2182 2183 2185 2186 2188 2189 2191 2192 930 atoms in group subset_H(H2O) group subset_H(H2O) id 2194 2195 2197 2198 2200 2201 2203 2204 2206 2207 940 atoms in group subset_H(H2O) group subset_H(H2O) id 2209 2210 2212 2213 2215 2216 2218 2219 2221 2222 950 atoms in group subset_H(H2O) group subset_H(H2O) id 2224 2225 2227 2228 2230 2231 2233 2234 2236 2237 960 atoms in group subset_H(H2O) group subset_H(H2O) id 2239 2240 2242 2243 2245 2246 2248 2249 2251 2252 970 atoms in group subset_H(H2O) group subset_H(H2O) id 2254 2255 2257 2258 2260 2261 2263 2264 2266 2267 980 atoms in group subset_H(H2O) group subset_H(H2O) id 2269 2270 2272 2273 2275 2276 2278 2279 2281 2282 990 atoms in group subset_H(H2O) group subset_H(H2O) id 2284 2285 2287 2288 2290 2291 2293 2294 2296 2297 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 2299 2300 2302 2303 2305 2306 2308 2309 2311 2312 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 2314 2315 2317 2318 2320 2321 2323 2324 2326 2327 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 2329 2330 2332 2333 2335 2336 2338 2339 2341 2342 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 2344 2345 2347 2348 2350 2351 2353 2354 2356 2357 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 2359 2360 2362 2363 2365 2366 2368 2369 2371 2372 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 2374 2375 2377 2378 2380 2381 2383 2384 2386 2387 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 2389 2390 2392 2393 2395 2396 2398 2399 2401 2402 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 2404 2405 2407 2408 2410 2411 2413 2414 2416 2417 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 2419 2420 2422 2423 2425 2426 2428 2429 2431 2432 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 2434 2435 2437 2438 2440 2441 2443 2444 2446 2447 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 2449 2450 2452 2453 2455 2456 2458 2459 2461 2462 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 2464 2465 2467 2468 2470 2471 2473 2474 2476 2477 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 2479 2480 2482 2483 2485 2486 2488 2489 2491 2492 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 2494 2495 2497 2498 2500 2501 2503 2504 2506 2507 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 2509 2510 2512 2513 2515 2516 2518 2519 2521 2522 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 2524 2525 2527 2528 2530 2531 2533 2534 2536 2537 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 2539 2540 2542 2543 2545 2546 2548 2549 2551 2552 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 2554 2555 2557 2558 2560 2561 2563 2564 2566 2567 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 2569 2570 2572 2573 2575 2576 2578 2579 2581 2582 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 2584 2585 2587 2588 2590 2591 2593 2594 2596 2597 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 2599 2600 2602 2603 2605 2606 2608 2609 2611 2612 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 2614 2615 2617 2618 2620 2621 2623 2624 2626 2627 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 2629 2630 2632 2633 2635 2636 2638 2639 2641 2642 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 2644 2645 2647 2648 2650 2651 2653 2654 2656 2657 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 2659 2660 2662 2663 2665 2666 2668 2669 2671 2672 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 2674 2675 2677 2678 2680 2681 2683 2684 2686 2687 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 2689 2690 2692 2693 2695 2696 2698 2699 2701 2702 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 2704 2705 2707 2708 2710 2711 2713 2714 2716 2717 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 2719 2720 2722 2723 2725 2726 2728 2729 2731 2732 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 2734 2735 2737 2738 2740 2741 2743 2744 2746 2747 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 2749 2750 2752 2753 2755 2756 2758 2759 2761 2762 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 2764 2765 2767 2768 2770 2771 2773 2774 2776 2777 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 2779 2780 2782 2783 2785 2786 2788 2789 2791 2792 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 2794 2795 2797 2798 2800 2801 2803 2804 2806 2807 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 2809 2810 2812 2813 2815 2816 2818 2819 2821 2822 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 2824 2825 2827 2828 2830 2831 2833 2834 2836 2837 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 2839 2840 2842 2843 2845 2846 2848 2849 2851 2852 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 2854 2855 2857 2858 2860 2861 2863 2864 2866 2867 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 2869 2870 2872 2873 2875 2876 2878 2879 2881 2882 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 2884 2885 2887 2888 2890 2891 2893 2894 2896 2897 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 2899 2900 2902 2903 2905 2906 2908 2909 2911 2912 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 2914 2915 2917 2918 2920 2921 2923 2924 2926 2927 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 2929 2930 2932 2933 2935 2936 2938 2939 2941 2942 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 2944 2945 2947 2948 2950 2951 2953 2954 2956 2957 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 2959 2960 2962 2963 2965 2966 2968 2969 2971 2972 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 2974 2975 2977 2978 2980 2981 2983 2984 2986 2987 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 2989 2990 2992 2993 2995 2996 2998 2999 3001 3002 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 3004 3005 3007 3008 3010 3011 3013 3014 3016 3017 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 3019 3020 3022 3023 3025 3026 3028 3029 3031 3032 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 3034 3035 3037 3038 3040 3041 3043 3044 3046 3047 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 3049 3050 3052 3053 3055 3056 3058 3059 3061 3062 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 3064 3065 3067 3068 3070 3071 3073 3074 3076 3077 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 3079 3080 3082 3083 3085 3086 3088 3089 3091 3092 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 3094 3095 3097 3098 3100 3101 3103 3104 3106 3107 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 3109 3110 3112 3113 3115 3116 3118 3119 3121 3122 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 3124 3125 3127 3128 3130 3131 3133 3134 3136 3137 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 3139 3140 3142 3143 3145 3146 3148 3149 3151 3152 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 3154 3155 3157 3158 3160 3161 3163 3164 3166 3167 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 3169 3170 3172 3173 3175 3176 3178 3179 3181 3182 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 3184 3185 3187 3188 3190 3191 3193 3194 3196 3197 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 3199 3200 3202 3203 3205 3206 3208 3209 3211 3212 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 3214 3215 3217 3218 3220 3221 3223 3224 3226 3227 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 3229 3230 3232 3233 3235 3236 3238 3239 3241 3242 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 3244 3245 3247 3248 3250 3251 3253 3254 3256 3257 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 3259 3260 3262 3263 3265 3266 3268 3269 3271 3272 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 3274 3275 3277 3278 3280 3281 3283 3284 3286 3287 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 3289 3290 3292 3293 3295 3296 3298 3299 3301 3302 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 3304 3305 3307 3308 3310 3311 3313 3314 3316 3317 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 3319 3320 3322 3323 3325 3326 3328 3329 3331 3332 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 3334 3335 3337 3338 3340 3341 3343 3344 3346 3347 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 3349 3350 3352 3353 3355 3356 3358 3359 3361 3362 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 3364 3365 3367 3368 3370 3371 3373 3374 3376 3377 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 3379 3380 3382 3383 3385 3386 3388 3389 3391 3392 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 3394 3395 3397 3398 3400 3401 3403 3404 3406 3407 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 3409 3410 3412 3413 3415 3416 3418 3419 3421 3422 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 3424 3425 3427 3428 3430 3431 3433 3434 3436 3437 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 3439 3440 3442 3443 3445 3446 3448 3449 3451 3452 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 3454 3455 3457 3458 3460 3461 3463 3464 3466 3467 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 3469 3470 3472 3473 3475 3476 3478 3479 3481 3482 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 3484 3485 3487 3488 3490 3491 3493 3494 3496 3497 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 3499 3500 3502 3503 3505 3506 3508 3509 3511 3512 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 3514 3515 3517 3518 3520 3521 3523 3524 3526 3527 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 3529 3530 3532 3533 3535 3536 3538 3539 3541 3542 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 3544 3545 3547 3548 3550 3551 3553 3554 3556 3557 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 3559 3560 3562 3563 3565 3566 3568 3569 3571 3572 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 3574 3575 3577 3578 3580 3581 3583 3584 3586 3587 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 3589 3590 3592 3593 3595 3596 3598 3599 3601 3602 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 3604 3605 3607 3608 3610 3611 3613 3614 3616 3617 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 3619 3620 3622 3623 3625 3626 3628 3629 3631 3632 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 3634 3635 3637 3638 3640 3641 3643 3644 3646 3647 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 3649 3650 3652 3653 3655 3656 3658 3659 3661 3662 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 3664 3665 3667 3668 3670 3671 3673 3674 3676 3677 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 3679 3680 3682 3683 3685 3686 3688 3689 3691 3692 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 3694 3695 3697 3698 3700 3701 3703 3704 3706 3707 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 3709 3710 3712 3713 3715 3716 3718 3719 3721 3722 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 3724 3725 3727 3728 3730 3731 3733 3734 3736 3737 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 3739 3740 3742 3743 3745 3746 3748 3749 3751 3752 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 3754 3755 3757 3758 3760 3761 3763 3764 3766 3767 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 3769 3770 3772 3773 3775 3776 3778 3779 3781 3782 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 3784 3785 3787 3788 3790 3791 3793 3794 3796 3797 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 3799 3800 3802 3803 3805 3806 3808 3809 3811 3812 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 3814 3815 3817 3818 3820 3821 3823 3824 3826 3827 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 3829 3830 3832 3833 3835 3836 3838 3839 3841 3842 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 3844 3845 3847 3848 3850 3851 3853 3854 3856 3857 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 3859 3860 3862 3863 3865 3866 3868 3869 3871 3872 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 3874 3875 3877 3878 3880 3881 3883 3884 3886 3887 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 3889 3890 3892 3893 3895 3896 3898 3899 3901 3902 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 3904 3905 3907 3908 3910 3911 3913 3914 3916 3917 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 3919 3920 3922 3923 3925 3926 3928 3929 3931 3932 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 3934 3935 3937 3938 3940 3941 3943 3944 3946 3947 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 3949 3950 3952 3953 3955 3956 3958 3959 3961 3962 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 3964 3965 3967 3968 3970 3971 3973 3974 3976 3977 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 3979 3980 3982 3983 3985 3986 3988 3989 3991 3992 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 3994 3995 3997 3998 4000 4001 4003 4004 4006 4007 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 4009 4010 4012 4013 4015 4016 4018 4019 4021 4022 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 4024 4025 4027 4028 4030 4031 4033 4034 4036 4037 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 4039 4040 4042 4043 4045 4046 4048 4049 4051 4052 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 4054 4055 4057 4058 4060 4061 4063 4064 4066 4067 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 4069 4070 4072 4073 4075 4076 4078 4079 4081 4082 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 4084 4085 4087 4088 4090 4091 4093 4094 4096 4097 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 4099 4100 4102 4103 4105 4106 4108 4109 4111 4112 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 4114 4115 4117 4118 4120 4121 4123 4124 4126 4127 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 4129 4130 4132 4133 4135 4136 4138 4139 4141 4142 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 4144 4145 4147 4148 4150 4151 4153 4154 4156 4157 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 4159 4160 4162 4163 4165 4166 4168 4169 4171 4172 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 4174 4175 4177 4178 4180 4181 4183 4184 4186 4187 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 4189 4190 4192 4193 4195 4196 4198 4199 4201 4202 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 4204 4205 4207 4208 4210 4211 4213 4214 4216 4217 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 4219 4220 4222 4223 4225 4226 4228 4229 4231 4232 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 4234 4235 4237 4238 4240 4241 4243 4244 4246 4247 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 4249 4250 4252 4253 4255 4256 4258 4259 4261 4262 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 4264 4265 4267 4268 4270 4271 4273 4274 4276 4277 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 4279 4280 4282 4283 4285 4286 4288 4289 4291 4292 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 4294 4295 4297 4298 4300 4301 4303 4304 4306 4307 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 4309 4310 4312 4313 4315 4316 4318 4319 4321 4322 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 4324 4325 4327 4328 4330 4331 4333 4334 4336 4337 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 4339 4340 4342 4343 4345 4346 4348 4349 4351 4352 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 4354 4355 4357 4358 4360 4361 4363 4364 4366 4367 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 4369 4370 4372 4373 4375 4376 4378 4379 4381 4382 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 4384 4385 4387 4388 4390 4391 4393 4394 4396 4397 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 4399 4400 4402 4403 4405 4406 4408 4409 4411 4412 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 4414 4415 4417 4418 4420 4421 4423 4424 4426 4427 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 4429 4430 4432 4433 4435 4436 4438 4439 4441 4442 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 4444 4445 4447 4448 4450 4451 4453 4454 4456 4457 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 4459 4460 4462 4463 4465 4466 4468 4469 4471 4472 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 4474 4475 4477 4478 4480 4481 4483 4484 4486 4487 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 4489 4490 4492 4493 4495 4496 4498 4499 4501 4502 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 4504 4505 4507 4508 4510 4511 4513 4514 4516 4517 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 4519 4520 4522 4523 4525 4526 4528 4529 4531 4532 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 4534 4535 4537 4538 4540 4541 4543 4544 4546 4547 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 4549 4550 4552 4553 4555 4556 4558 4559 4561 4562 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 4564 4565 4567 4568 4570 4571 4573 4574 4576 4577 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 4579 4580 4582 4583 4585 4586 4588 4589 4591 4592 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 4594 4595 4597 4598 4600 4601 4603 4604 4606 4607 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 4609 4610 4612 4613 4615 4616 4618 4619 4621 4622 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 4624 4625 4627 4628 4630 4631 4633 4634 4636 4637 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 4639 4640 4642 4643 4645 4646 4648 4649 4651 4652 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 4654 4655 4657 4658 4660 4661 4663 4664 4666 4667 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 4669 4670 4672 4673 4675 4676 4678 4679 4681 4682 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 4684 4685 4687 4688 4690 4691 4693 4694 4696 4697 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 4699 4700 4702 4703 4705 4706 4708 4709 4711 4712 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 4714 4715 4717 4718 4720 4721 4723 4724 4726 4727 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 4729 4730 4732 4733 4735 4736 4738 4739 4741 4742 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 4744 4745 4747 4748 4750 4751 4753 4754 4756 4757 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 4759 4760 4762 4763 4765 4766 4768 4769 4771 4772 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 4774 4775 4777 4778 4780 4781 4783 4784 4786 4787 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 4789 4790 4792 4793 4795 4796 4798 4799 4801 4802 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 4804 4805 4807 4808 4810 4811 4813 4814 4816 4817 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 4819 4820 4822 4823 4825 4826 4828 4829 4831 4832 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 4834 4835 4837 4838 4840 4841 4843 4844 4846 4847 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 4849 4850 4852 4853 4855 4856 4858 4859 4861 4862 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 4864 4865 4867 4868 4870 4871 4873 4874 4876 4877 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 4879 4880 4882 4883 4885 4886 4888 4889 4891 4892 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 4894 4895 4897 4898 4900 4901 4903 4904 4906 4907 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 4909 4910 4912 4913 4915 4916 4918 4919 4921 4922 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 4924 4925 4927 4928 4930 4931 4933 4934 4936 4937 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 4939 4940 4942 4943 4945 4946 4948 4949 4951 4952 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 4954 4955 4957 4958 4960 4961 4963 4964 4966 4967 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 4969 4970 4972 4973 4975 4976 4978 4979 4981 4982 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 4984 4985 4987 4988 4990 4991 4993 4994 4996 4997 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 4999 5000 5002 5003 5005 5006 5008 5009 5011 5012 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 5014 5015 5017 5018 5020 5021 5023 5024 5026 5027 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 5029 5030 5032 5033 5035 5036 5038 5039 5041 5042 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 5044 5045 5047 5048 5050 5051 5053 5054 5056 5057 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 5059 5060 5062 5063 5065 5066 5068 5069 5071 5072 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 5074 5075 5077 5078 5080 5081 5083 5084 5086 5087 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 5089 5090 5092 5093 5095 5096 5098 5099 5101 5102 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 5104 5105 5107 5108 5110 5111 5113 5114 5116 5117 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 5119 5120 5122 5123 5125 5126 5128 5129 5131 5132 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 5134 5135 5137 5138 5140 5141 5143 5144 5146 5147 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 5149 5150 5152 5153 5155 5156 5158 5159 5161 5162 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 5164 5165 5167 5168 5170 5171 5173 5174 5176 5177 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 5179 5180 5182 5183 5185 5186 5188 5189 5191 5192 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 5194 5195 5197 5198 5200 5201 5203 5204 5206 5207 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 5209 5210 5212 5213 5215 5216 5218 5219 5221 5222 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 5224 5225 5227 5228 5230 5231 5233 5234 5236 5237 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 5239 5240 5242 5243 5245 5246 5248 5249 5251 5252 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 5254 5255 5257 5258 5260 5261 5263 5264 5266 5267 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 5269 5270 5272 5273 5275 5276 5278 5279 5281 5282 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 5284 5285 5287 5288 5290 5291 5293 5294 5296 5297 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 5299 5300 5302 5303 5305 5306 5308 5309 5311 5312 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 5314 5315 5317 5318 5320 5321 5323 5324 5326 5327 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 5329 5330 5332 5333 5335 5336 5338 5339 5341 5342 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 5344 5345 5347 5348 5350 5351 5353 5354 5356 5357 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 5359 5360 5362 5363 5365 5366 5368 5369 5371 5372 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 5374 5375 5377 5378 5380 5381 5383 5384 5386 5387 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 5389 5390 5392 5393 5395 5396 5398 5399 5401 5402 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 5404 5405 5407 5408 5410 5411 5413 5414 5416 5417 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 5419 5420 5422 5423 5425 5426 5428 5429 5431 5432 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 5434 5435 5437 5438 5440 5441 5443 5444 5446 5447 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 5449 5450 5452 5453 5455 5456 5458 5459 5461 5462 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 5464 5465 5467 5468 5470 5471 5473 5474 5476 5477 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 5479 5480 5482 5483 5485 5486 5488 5489 5491 5492 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 5494 5495 5497 5498 5500 5501 5503 5504 5506 5507 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 5509 5510 5512 5513 5515 5516 5518 5519 5521 5522 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 5524 5525 5527 5528 5530 5531 5533 5534 5536 5537 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 5539 5540 5542 5543 5545 5546 5548 5549 5551 5552 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 5554 5555 5557 5558 5560 5561 5563 5564 5566 5567 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 5569 5570 5572 5573 5575 5576 5578 5579 5581 5582 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 5584 5585 5587 5588 5590 5591 5593 5594 5596 5597 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 5599 5600 5602 5603 5605 5606 5608 5609 5611 5612 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 5614 5615 5617 5618 5620 5621 5623 5624 5626 5627 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 5629 5630 5632 5633 5635 5636 5638 5639 5641 5642 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 5644 5645 5647 5648 5650 5651 5653 5654 5656 5657 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 5659 5660 5662 5663 5665 5666 5668 5669 5671 5672 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 5674 5675 5677 5678 5680 5681 5683 5684 5686 5687 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 5689 5690 5692 5693 5695 5696 5698 5699 5701 5702 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 5704 5705 5707 5708 5710 5711 5713 5714 5716 5717 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 5719 5720 5722 5723 5725 5726 5728 5729 5731 5732 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 5734 5735 5737 5738 5740 5741 5743 5744 5746 5747 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 5749 5750 5752 5753 5755 5756 5758 5759 5761 5762 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 5764 5765 5767 5768 5770 5771 5773 5774 5776 5777 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 5779 5780 5782 5783 5785 5786 5788 5789 5791 5792 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 5794 5795 5797 5798 5800 5801 5803 5804 5806 5807 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 5809 5810 5812 5813 5815 5816 5818 5819 5821 5822 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 5824 5825 5827 5828 5830 5831 5833 5834 5836 5837 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 5839 5840 5842 5843 5845 5846 5848 5849 5851 5852 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 5854 5855 5857 5858 5860 5861 5863 5864 5866 5867 3380 atoms in group subset_H(H2O) group subset_H(H2O) id 5869 5870 5872 5873 5875 5876 5878 5879 5881 5882 3390 atoms in group subset_H(H2O) group subset_H(H2O) id 5884 5885 5887 5888 5890 5891 5893 5894 5896 5897 3400 atoms in group subset_H(H2O) group subset_H(H2O) id 5899 5900 5902 5903 5905 5906 5908 5909 5911 5912 3410 atoms in group subset_H(H2O) group subset_H(H2O) id 5914 5915 5917 5918 5920 5921 5923 5924 5926 5927 3420 atoms in group subset_H(H2O) group subset_H(H2O) id 5929 5930 5932 5933 5935 5936 5938 5939 5941 5942 3430 atoms in group subset_H(H2O) group subset_H(H2O) id 5944 5945 5947 5948 5950 5951 5953 5954 5956 5957 3440 atoms in group subset_H(H2O) group subset_H(H2O) id 5959 5960 5962 5963 5965 5966 5968 5969 5971 5972 3450 atoms in group subset_H(H2O) group subset_H(H2O) id 5974 5975 5977 5978 5980 5981 5983 5984 5986 5987 3460 atoms in group subset_H(H2O) group subset_H(H2O) id 5989 5990 5992 5993 5995 5996 5998 5999 6001 6002 3470 atoms in group subset_H(H2O) group subset_H(H2O) id 6004 6005 6007 6008 6010 6011 6013 6014 6016 6017 3480 atoms in group subset_H(H2O) group subset_H(H2O) id 6019 6020 6022 6023 6025 6026 6028 6029 6031 6032 3490 atoms in group subset_H(H2O) group subset_H(H2O) id 6034 6035 6037 6038 6040 6041 6043 6044 6046 6047 3500 atoms in group subset_H(H2O) group subset_H(H2O) id 6049 6050 6052 6053 6055 6056 6058 6059 6061 6062 3510 atoms in group subset_H(H2O) group subset_H(H2O) id 6064 6065 6067 6068 6070 6071 6073 6074 6076 6077 3520 atoms in group subset_H(H2O) group subset_H(H2O) id 6079 6080 6082 6083 6085 6086 6088 6089 6091 6092 3530 atoms in group subset_H(H2O) group subset_H(H2O) id 6094 6095 6097 6098 6100 6101 6103 6104 6106 6107 3540 atoms in group subset_H(H2O) group subset_H(H2O) id 6109 6110 6112 6113 6115 6116 6118 6119 6121 6122 3550 atoms in group subset_H(H2O) group subset_H(H2O) id 6124 6125 6127 6128 6130 6131 6133 6134 6136 6137 3560 atoms in group subset_H(H2O) group subset_H(H2O) id 6139 6140 6142 6143 6145 6146 6148 6149 6151 6152 3570 atoms in group subset_H(H2O) group subset_H(H2O) id 6154 6155 6157 6158 6160 6161 6163 6164 6166 6167 3580 atoms in group subset_H(H2O) group subset_H(H2O) id 6169 6170 6172 6173 6175 6176 6178 6179 6181 6182 3590 atoms in group subset_H(H2O) group subset_H(H2O) id 6184 6185 6187 6188 6190 6191 6193 6194 6196 6197 3600 atoms in group subset_H(H2O) group subset_H(H2O) id 6199 6200 6202 6203 6205 6206 6208 6209 6211 6212 3610 atoms in group subset_H(H2O) group subset_H(H2O) id 6214 6215 6217 6218 6220 6221 6223 6224 6226 6227 3620 atoms in group subset_H(H2O) group subset_H(H2O) id 6229 6230 6232 6233 6235 6236 6238 6239 6241 6242 3630 atoms in group subset_H(H2O) group subset_H(H2O) id 6244 6245 6247 6248 6250 6251 6253 6254 6256 6257 3640 atoms in group subset_H(H2O) group subset_H(H2O) id 6259 6260 6262 6263 6265 6266 6268 6269 6271 6272 3650 atoms in group subset_H(H2O) group subset_H(H2O) id 6274 6275 6277 6278 6280 6281 6283 6284 6286 6287 3660 atoms in group subset_H(H2O) group subset_H(H2O) id 6289 6290 6292 6293 6295 6296 6298 6299 6301 6302 3670 atoms in group subset_H(H2O) group subset_H(H2O) id 6304 6305 6307 6308 6310 6311 6313 6314 6316 6317 3680 atoms in group subset_H(H2O) group subset_H(H2O) id 6319 6320 6322 6323 6325 6326 6328 6329 6331 6332 3690 atoms in group subset_H(H2O) group subset_H(H2O) id 6334 6335 6337 6338 6340 6341 6343 6344 6346 6347 3700 atoms in group subset_H(H2O) group subset_H(H2O) id 6349 6350 6352 6353 6355 6356 6358 6359 6361 6362 3710 atoms in group subset_H(H2O) group subset_H(H2O) id 6364 6365 6367 6368 6370 6371 6373 6374 6376 6377 3720 atoms in group subset_H(H2O) group subset_H(H2O) id 6379 6380 6382 6383 6385 6386 6388 6389 6391 6392 3730 atoms in group subset_H(H2O) group subset_H(H2O) id 6394 6395 6397 6398 6400 6401 6403 6404 6406 6407 3740 atoms in group subset_H(H2O) group subset_H(H2O) id 6409 6410 6412 6413 6415 6416 6418 6419 6421 6422 3750 atoms in group subset_H(H2O) group subset_H(H2O) id 6424 6425 6427 6428 6430 6431 6433 6434 6436 6437 3760 atoms in group subset_H(H2O) group subset_H(H2O) id 6439 6440 6442 6443 6445 6446 6448 6449 6451 6452 3770 atoms in group subset_H(H2O) group subset_H(H2O) id 6454 6455 6457 6458 6460 6461 6463 6464 6466 6467 3780 atoms in group subset_H(H2O) group subset_H(H2O) id 6469 6470 6472 6473 6475 6476 6478 6479 6481 6482 3790 atoms in group subset_H(H2O) group subset_H(H2O) id 6484 6485 6487 6488 6490 6491 6493 6494 6496 6497 3800 atoms in group subset_H(H2O) group subset_H(H2O) id 6499 6500 6502 6503 6505 6506 6508 6509 6511 6512 3810 atoms in group subset_H(H2O) group subset_H(H2O) id 6514 6515 6517 6518 6520 6521 6523 6524 6526 6527 3820 atoms in group subset_H(H2O) group subset_H(H2O) id 6529 6530 6532 6533 6535 6536 6538 6539 6541 6542 3830 atoms in group subset_H(H2O) group subset_H(H2O) id 6544 6545 6547 6548 6550 6551 6553 6554 6556 6557 3840 atoms in group subset_H(H2O) group subset_H(H2O) id 6559 6560 6562 6563 6565 6566 6568 6569 6571 6572 3850 atoms in group subset_H(H2O) group subset_H(H2O) id 6574 6575 6577 6578 6580 6581 6583 6584 6586 6587 3860 atoms in group subset_H(H2O) group subset_H(H2O) id 6589 6590 6592 6593 6595 6596 6598 6599 6601 6602 3870 atoms in group subset_H(H2O) group subset_H(H2O) id 6604 6605 6607 6608 6610 6611 6613 6614 6616 6617 3880 atoms in group subset_H(H2O) group subset_H(H2O) id 6619 6620 6622 6623 6625 6626 6628 6629 6631 6632 3890 atoms in group subset_H(H2O) group subset_H(H2O) id 6634 6635 6637 6638 6640 6641 6643 6644 6646 6647 3900 atoms in group subset_H(H2O) group subset_H(H2O) id 6649 6650 6652 6653 6655 6656 6658 6659 6661 6662 3910 atoms in group subset_H(H2O) group subset_H(H2O) id 6664 6665 6667 6668 6670 6671 6673 6674 6676 6677 3920 atoms in group subset_H(H2O) group subset_H(H2O) id 6679 6680 6682 6683 6685 6686 6688 6689 6691 6692 3930 atoms in group subset_H(H2O) group subset_H(H2O) id 6694 6695 6697 6698 6700 6701 6703 6704 6706 6707 3940 atoms in group subset_H(H2O) group subset_H(H2O) id 6709 6710 6712 6713 6715 6716 6718 6719 6721 6722 3950 atoms in group subset_H(H2O) group subset_H(H2O) id 6724 6725 6727 6728 6730 6731 6733 6734 6736 6737 3960 atoms in group subset_H(H2O) group subset_H(H2O) id 6739 6740 6742 6743 6745 6746 6748 6749 6751 6752 3970 atoms in group subset_H(H2O) group subset_H(H2O) id 6754 6755 6757 6758 6760 6761 6763 6764 6766 6767 3980 atoms in group subset_H(H2O) group subset_H(H2O) id 6769 6770 6772 6773 6775 6776 6778 6779 6781 6782 3990 atoms in group subset_H(H2O) group subset_H(H2O) id 6784 6785 6787 6788 6790 6791 6793 6794 6796 6797 4000 atoms in group subset_H(H2O) group subset_H(H2O) id 6799 6800 6802 6803 6805 6806 6808 6809 6811 6812 4010 atoms in group subset_H(H2O) group subset_H(H2O) id 6814 6815 6817 6818 6820 6821 6823 6824 6826 6827 4020 atoms in group subset_H(H2O) group subset_H(H2O) id 6829 6830 6832 6833 6835 6836 6838 6839 6841 6842 4030 atoms in group subset_H(H2O) group subset_H(H2O) id 6844 6845 6847 6848 6850 6851 6853 6854 6856 6857 4040 atoms in group subset_H(H2O) group subset_H(H2O) id 6859 6860 6862 6863 6865 6866 6868 6869 6871 6872 4050 atoms in group subset_H(H2O) group subset_H(H2O) id 6874 6875 6877 6878 6880 6881 6883 6884 6886 6887 4060 atoms in group subset_H(H2O) group subset_H(H2O) id 6889 6890 6892 6893 6895 6896 6898 6899 6901 6902 4070 atoms in group subset_H(H2O) group subset_H(H2O) id 6904 6905 6907 6908 6910 6911 6913 6914 6916 6917 4080 atoms in group subset_H(H2O) group subset_H(H2O) id 6919 6920 6922 6923 6925 6926 6928 6929 6931 6932 4090 atoms in group subset_H(H2O) group subset_H(H2O) id 6934 6935 6937 6938 6940 6941 6943 6944 6946 6947 4100 atoms in group subset_H(H2O) group subset_H(H2O) id 6949 6950 6952 6953 6955 6956 6958 6959 6961 6962 4110 atoms in group subset_H(H2O) group subset_H(H2O) id 6964 6965 6967 6968 6970 6971 6973 6974 6976 6977 4120 atoms in group subset_H(H2O) group subset_H(H2O) id 6979 6980 6982 6983 6985 6986 6988 6989 6991 6992 4130 atoms in group subset_H(H2O) group subset_H(H2O) id 6994 6995 6997 6998 7000 7001 7003 7004 7006 7007 4140 atoms in group subset_H(H2O) group subset_H(H2O) id 7009 7010 7012 7013 7015 7016 7018 7019 7021 7022 4150 atoms in group subset_H(H2O) group subset_H(H2O) id 7024 7025 7027 7028 7030 7031 7033 7034 7036 7037 4160 atoms in group subset_H(H2O) group subset_H(H2O) id 7039 7040 7042 7043 7045 7046 7048 7049 7051 7052 4170 atoms in group subset_H(H2O) group subset_H(H2O) id 7054 7055 7057 7058 7060 7061 7063 7064 7066 7067 4180 atoms in group subset_H(H2O) group subset_H(H2O) id 7069 7070 7072 7073 7075 7076 7078 7079 7081 7082 4190 atoms in group subset_H(H2O) group subset_H(H2O) id 7084 7085 7087 7088 7090 7091 7093 7094 7096 7097 4200 atoms in group subset_H(H2O) group subset_H(H2O) id 7099 7100 7102 7103 7105 7106 7108 7109 7111 7112 4210 atoms in group subset_H(H2O) group subset_H(H2O) id 7114 7115 7117 7118 7120 7121 7123 7124 7126 7127 4220 atoms in group subset_H(H2O) group subset_H(H2O) id 7129 7130 7132 7133 7135 7136 7138 7139 7141 7142 4230 atoms in group subset_H(H2O) group subset_H(H2O) id 7144 7145 7147 7148 7150 7151 7153 7154 7156 7157 4240 atoms in group subset_H(H2O) group subset_H(H2O) id 7159 7160 7162 7163 7165 7166 7168 7169 7171 7172 4250 atoms in group subset_H(H2O) group subset_H(H2O) id 7174 7175 7177 7178 7180 7181 7183 7184 7186 7187 4260 atoms in group subset_H(H2O) group subset_H(H2O) id 7189 7190 7192 7193 7195 7196 7198 7199 7201 7202 4270 atoms in group subset_H(H2O) group subset_H(H2O) id 7204 7205 7207 7208 7210 7211 7213 7214 7216 7217 4280 atoms in group subset_H(H2O) group subset_H(H2O) id 7219 7220 7222 7223 7225 7226 7228 7229 7231 7232 4290 atoms in group subset_H(H2O) group subset_H(H2O) id 7234 7235 7237 7238 7240 7241 7243 7244 7246 7247 4300 atoms in group subset_H(H2O) group subset_H(H2O) id 7249 7250 7252 7253 7255 7256 7258 7259 7261 7262 4310 atoms in group subset_H(H2O) group subset_H(H2O) id 7264 7265 7267 7268 7270 7271 7273 7274 7276 7277 4320 atoms in group subset_H(H2O) group subset_H(H2O) id 7279 7280 7282 7283 7285 7286 7288 7289 7291 7292 4330 atoms in group subset_H(H2O) group subset_H(H2O) id 7294 7295 7297 7298 7300 7301 7303 7304 7306 7307 4340 atoms in group subset_H(H2O) group subset_H(H2O) id 7309 7310 7312 7313 7315 7316 7318 7319 7321 7322 4350 atoms in group subset_H(H2O) group subset_H(H2O) id 7324 7325 7327 7328 7330 7331 7333 7334 7336 7337 4360 atoms in group subset_H(H2O) group subset_H(H2O) id 7339 7340 7342 7343 7345 7346 7348 7349 7351 7352 4370 atoms in group subset_H(H2O) group subset_H(H2O) id 7354 7355 7357 7358 7360 7361 7363 7364 7366 7367 4380 atoms in group subset_H(H2O) group subset_H(H2O) id 7369 7370 7372 7373 7375 7376 7378 7379 7381 7382 4390 atoms in group subset_H(H2O) group subset_H(H2O) id 7384 7385 7387 7388 7390 7391 7393 7394 7396 7397 4400 atoms in group subset_H(H2O) group subset_H(H2O) id 7399 7400 7402 7403 7405 7406 7408 7409 7411 7412 4410 atoms in group subset_H(H2O) group subset_H(H2O) id 7414 7415 7417 7418 7420 7421 7423 7424 7426 7427 4420 atoms in group subset_H(H2O) group subset_H(H2O) id 7429 7430 7432 7433 7435 7436 7438 7439 7441 7442 4430 atoms in group subset_H(H2O) group subset_H(H2O) id 7444 7445 7447 7448 7450 7451 7453 7454 7456 7457 4440 atoms in group subset_H(H2O) group subset_H(H2O) id 7459 7460 7462 7463 7465 7466 7468 7469 7471 7472 4450 atoms in group subset_H(H2O) group subset_H(H2O) id 7474 7475 7477 7478 7480 7481 7483 7484 7486 7487 4460 atoms in group subset_H(H2O) group subset_H(H2O) id 7489 7490 7492 7493 7495 7496 7498 7499 7501 7502 4470 atoms in group subset_H(H2O) group subset_H(H2O) id 7504 7505 7507 7508 7510 7511 7513 7514 7516 7517 4480 atoms in group subset_H(H2O) group subset_H(H2O) id 7519 7520 7522 7523 7525 7526 7528 7529 7531 7532 4490 atoms in group subset_H(H2O) group subset_H(H2O) id 7534 7535 7537 7538 7540 7541 7543 7544 7546 7547 4500 atoms in group subset_H(H2O) group subset_H(H2O) id 7549 7550 7552 7553 7555 7556 7558 7559 7561 7562 4510 atoms in group subset_H(H2O) group subset_H(H2O) id 7564 7565 7567 7568 7570 7571 7573 7574 7576 7577 4520 atoms in group subset_H(H2O) group subset_H(H2O) id 7579 7580 7582 7583 7585 7586 7588 7589 7591 7592 4530 atoms in group subset_H(H2O) group subset_H(H2O) id 7594 7595 7597 7598 7600 7601 7603 7604 7606 7607 4540 atoms in group subset_H(H2O) group subset_H(H2O) id 7609 7610 7612 7613 7615 7616 7618 7619 7621 7622 4550 atoms in group subset_H(H2O) group subset_H(H2O) id 7624 7625 7627 7628 7630 7631 7633 7634 7636 7637 4560 atoms in group subset_H(H2O) group subset_H(H2O) id 7639 7640 7642 7643 7645 7646 7648 7649 7651 7652 4570 atoms in group subset_H(H2O) group subset_H(H2O) id 7654 7655 7657 7658 7660 7661 7663 7664 7666 7667 4580 atoms in group subset_H(H2O) group subset_H(H2O) id 7669 7670 7672 7673 7675 7676 7678 7679 7681 7682 4590 atoms in group subset_H(H2O) group subset_H(H2O) id 7684 7685 7687 7688 7690 7691 7693 7694 7696 7697 4600 atoms in group subset_H(H2O) group subset_H(H2O) id 7699 7700 7702 7703 7705 7706 7708 7709 7711 7712 4610 atoms in group subset_H(H2O) group subset_H(H2O) id 7714 7715 7717 7718 7720 7721 7723 7724 7726 7727 4620 atoms in group subset_H(H2O) group subset_H(H2O) id 7729 7730 7732 7733 7735 7736 7738 7739 7741 7742 4630 atoms in group subset_H(H2O) group subset_H(H2O) id 7744 7745 7747 7748 7750 7751 7753 7754 7756 7757 4640 atoms in group subset_H(H2O) group subset_H(H2O) id 7759 7760 7762 7763 7765 7766 7768 7769 7771 7772 4650 atoms in group subset_H(H2O) group subset_H(H2O) id 7774 7775 7777 7778 7780 7781 7783 7784 7786 7787 4660 atoms in group subset_H(H2O) group subset_H(H2O) id 7789 7790 7792 7793 7795 7796 7798 7799 7801 7802 4670 atoms in group subset_H(H2O) group subset_H(H2O) id 7804 7805 7807 7808 7810 7811 7813 7814 7816 7817 4680 atoms in group subset_H(H2O) group subset_H(H2O) id 7819 7820 7822 7823 7825 7826 7828 7829 7831 7832 4690 atoms in group subset_H(H2O) group subset_H(H2O) id 7834 7835 7837 7838 7840 7841 7843 7844 7846 7847 4700 atoms in group subset_H(H2O) group subset_H(H2O) id 7849 7850 7852 7853 7855 7856 7858 7859 7861 7862 4710 atoms in group subset_H(H2O) group subset_H(H2O) id 7864 7865 7867 7868 7870 7871 7873 7874 7876 7877 4720 atoms in group subset_H(H2O) group subset_H(H2O) id 7879 7880 7882 7883 7885 7886 7888 7889 7891 7892 4730 atoms in group subset_H(H2O) group subset_H(H2O) id 7894 7895 7897 7898 7900 7901 7903 7904 7906 7907 4740 atoms in group subset_H(H2O) group subset_H(H2O) id 7909 7910 7912 7913 7915 7916 7918 7919 7921 7922 4750 atoms in group subset_H(H2O) group subset_H(H2O) id 7924 7925 7927 7928 7930 7931 7933 7934 7936 7937 4760 atoms in group subset_H(H2O) group subset_H(H2O) id 7939 7940 7942 7943 7945 7946 7948 7949 7951 7952 4770 atoms in group subset_H(H2O) group subset_H(H2O) id 7954 7955 7957 7958 7960 7961 7963 7964 7966 7967 4780 atoms in group subset_H(H2O) group subset_H(H2O) id 7969 7970 7972 7973 7975 7976 7978 7979 7981 7982 4790 atoms in group subset_H(H2O) group subset_H(H2O) id 7984 7985 7987 7988 7990 7991 7993 7994 7996 7997 4800 atoms in group subset_H(H2O) group subset_H(H2O) id 7999 8000 8002 8003 8005 8006 8008 8009 8011 8012 4810 atoms in group subset_H(H2O) group subset_H(H2O) id 8014 8015 8017 8018 8020 8021 8023 8024 8026 8027 4820 atoms in group subset_H(H2O) group subset_H(H2O) id 8029 8030 8032 8033 8035 8036 8038 8039 8041 8042 4830 atoms in group subset_H(H2O) group subset_H(H2O) id 8044 8045 8047 8048 8050 8051 8053 8054 8056 8057 4840 atoms in group subset_H(H2O) group subset_H(H2O) id 8059 8060 8062 8063 8065 8066 8068 8069 8071 8072 4850 atoms in group subset_H(H2O) group subset_H(H2O) id 8074 8075 8077 8078 8080 8081 8083 8084 8086 8087 4860 atoms in group subset_H(H2O) group subset_H(H2O) id 8089 8090 8092 8093 8095 8096 8098 8099 8101 8102 4870 atoms in group subset_H(H2O) group subset_H(H2O) id 8104 8105 8107 8108 8110 8111 8113 8114 8116 8117 4880 atoms in group subset_H(H2O) group subset_H(H2O) id 8119 8120 8122 8123 8125 8126 8128 8129 8131 8132 4890 atoms in group subset_H(H2O) group subset_H(H2O) id 8134 8135 8137 8138 8140 8141 8143 8144 8146 8147 4900 atoms in group subset_H(H2O) group subset_H(H2O) id 8149 8150 8152 8153 8155 8156 8158 8159 8161 8162 4910 atoms in group subset_H(H2O) group subset_H(H2O) id 8164 8165 8167 8168 8170 8171 8173 8174 8176 8177 4920 atoms in group subset_H(H2O) group subset_H(H2O) id 8179 8180 8182 8183 8185 8186 8188 8189 8191 8192 4930 atoms in group subset_H(H2O) group subset_H(H2O) id 8194 8195 8197 8198 8200 8201 8203 8204 8206 8207 4940 atoms in group subset_H(H2O) group subset_H(H2O) id 8209 8210 8212 8213 8215 8216 8218 8219 8221 8222 4950 atoms in group subset_H(H2O) group subset_H(H2O) id 8224 8225 8227 8228 8230 8231 8233 8234 8236 8237 4960 atoms in group subset_H(H2O) group subset_H(H2O) id 8239 8240 8242 8243 8245 8246 8248 8249 8251 8252 4970 atoms in group subset_H(H2O) group subset_H(H2O) id 8254 8255 8257 8258 8260 8261 8263 8264 8266 8267 4980 atoms in group subset_H(H2O) group subset_H(H2O) id 8269 8270 8272 8273 8275 8276 8278 8279 8281 8282 4990 atoms in group subset_H(H2O) group subset_H(H2O) id 8284 8285 8287 8288 8290 8291 8293 8294 8296 8297 5000 atoms in group subset_H(H2O) group subset_H(H2O) id 8299 8300 8302 8303 8305 8306 8308 8309 8311 8312 5010 atoms in group subset_H(H2O) group subset_H(H2O) id 8314 8315 8317 8318 8320 8321 8323 8324 8326 8327 5020 atoms in group subset_H(H2O) group subset_H(H2O) id 8329 8330 8332 8333 8335 8336 8338 8339 8341 8342 5030 atoms in group subset_H(H2O) group subset_H(H2O) id 8344 8345 8347 8348 8350 8351 8353 8354 8356 8357 5040 atoms in group subset_H(H2O) group subset_H(H2O) id 8359 8360 8362 8363 8365 8366 8368 8369 8371 8372 5050 atoms in group subset_H(H2O) group subset_H(H2O) id 8374 8375 8377 8378 8380 8381 8383 8384 8386 8387 5060 atoms in group subset_H(H2O) group subset_H(H2O) id 8389 8390 8392 8393 8395 8396 8398 8399 8401 8402 5070 atoms in group subset_H(H2O) group subset_H(H2O) id 8404 8405 8407 8408 8410 8411 8413 8414 8416 8417 5080 atoms in group subset_H(H2O) group subset_H(H2O) id 8419 8420 8422 8423 8425 8426 8428 8429 8431 8432 5090 atoms in group subset_H(H2O) group subset_H(H2O) id 8434 8435 8437 8438 8440 8441 8443 8444 8446 8447 5100 atoms in group subset_H(H2O) group subset_H(H2O) id 8449 8450 8452 8453 8455 8456 8458 8459 8461 8462 5110 atoms in group subset_H(H2O) group subset_H(H2O) id 8464 8465 8467 8468 8470 8471 8473 8474 8476 8477 5120 atoms in group subset_H(H2O) group subset_H(H2O) id 8479 8480 8482 8483 8485 8486 8488 8489 8491 8492 5130 atoms in group subset_H(H2O) group subset_H(H2O) id 8494 8495 8497 8498 8500 8501 8503 8504 8506 8507 5140 atoms in group subset_H(H2O) group subset_H(H2O) id 8509 8510 8512 8513 8515 8516 8518 8519 8521 8522 5150 atoms in group subset_H(H2O) group subset_H(H2O) id 8524 8525 8527 8528 8530 8531 8533 8534 8536 8537 5160 atoms in group subset_H(H2O) group subset_H(H2O) id 8539 8540 8542 8543 8545 8546 8548 8549 8551 8552 5170 atoms in group subset_H(H2O) group subset_H(H2O) id 8554 8555 8557 8558 8560 8561 8563 8564 8566 8567 5180 atoms in group subset_H(H2O) group subset_H(H2O) id 8569 8570 8572 8573 8575 8576 8578 8579 8581 8582 5190 atoms in group subset_H(H2O) group subset_H(H2O) id 8584 8585 8587 8588 8590 8591 8593 8594 8596 8597 5200 atoms in group subset_H(H2O) group subset_H(H2O) id 8599 8600 8602 8603 8605 8606 8608 8609 8611 8612 5210 atoms in group subset_H(H2O) group subset_H(H2O) id 8614 8615 8617 8618 8620 8621 8623 8624 8626 8627 5220 atoms in group subset_H(H2O) group subset_H(H2O) id 8629 8630 8632 8633 8635 8636 8638 8639 8641 8642 5230 atoms in group subset_H(H2O) group subset_H(H2O) id 8644 8645 8647 8648 8650 8651 8653 8654 8656 8657 5240 atoms in group subset_H(H2O) group subset_H(H2O) id 8659 8660 8662 8663 8665 8666 8668 8669 8671 8672 5250 atoms in group subset_H(H2O) group subset_H(H2O) id 8674 8675 8677 8678 8680 8681 8683 8684 8686 8687 5260 atoms in group subset_H(H2O) group subset_H(H2O) id 8689 8690 8692 8693 8695 8696 8698 8699 8701 8702 5270 atoms in group subset_H(H2O) group subset_H(H2O) id 8704 8705 8707 8708 8710 8711 8713 8714 8716 8717 5280 atoms in group subset_H(H2O) group subset_H(H2O) id 8719 8720 8722 8723 8725 8726 8728 8729 8731 8732 5290 atoms in group subset_H(H2O) group subset_H(H2O) id 8734 8735 8737 8738 8740 8741 8743 8744 8746 8747 5300 atoms in group subset_H(H2O) group subset_H(H2O) id 8749 8750 8752 8753 8755 8756 8758 8759 8761 8762 5310 atoms in group subset_H(H2O) group subset_H(H2O) id 8764 8765 8767 8768 8770 8771 8773 8774 8776 8777 5320 atoms in group subset_H(H2O) group subset_H(H2O) id 8779 8780 8782 8783 8785 8786 8788 8789 8791 8792 5330 atoms in group subset_H(H2O) group subset_H(H2O) id 8794 8795 8797 8798 8800 8801 8803 8804 8806 8807 5340 atoms in group subset_H(H2O) group subset_H(H2O) id 8809 8810 8812 8813 8815 8816 8818 8819 8821 8822 5350 atoms in group subset_H(H2O) group subset_H(H2O) id 8824 8825 8827 8828 8830 8831 8833 8834 8836 8837 5360 atoms in group subset_H(H2O) group subset_H(H2O) id 8839 8840 8842 8843 8845 8846 8848 8849 8851 8852 5370 atoms in group subset_H(H2O) group subset_H(H2O) id 8854 8855 8857 8858 8860 8861 8863 8864 8866 8867 5380 atoms in group subset_H(H2O) group subset_H(H2O) id 8869 8870 8872 8873 8875 8876 8878 8879 8881 8882 5390 atoms in group subset_H(H2O) group subset_H(H2O) id 8884 8885 8887 8888 8890 8891 8893 8894 8896 8897 5400 atoms in group subset_H(H2O) group subset_H(H2O) id 8899 8900 8902 8903 8905 8906 8908 8909 8911 8912 5410 atoms in group subset_H(H2O) group subset_H(H2O) id 8914 8915 8917 8918 8920 8921 8923 8924 8926 8927 5420 atoms in group subset_H(H2O) group subset_H(H2O) id 8929 8930 8932 8933 8935 8936 8938 8939 8941 8942 5430 atoms in group subset_H(H2O) group subset_H(H2O) id 8944 8945 8947 8948 8950 8951 8953 8954 8956 8957 5440 atoms in group subset_H(H2O) group subset_H(H2O) id 8959 8960 8962 8963 8965 8966 8968 8969 8971 8972 5450 atoms in group subset_H(H2O) group subset_H(H2O) id 8974 8975 8977 8978 8980 8981 8983 8984 8986 8987 5460 atoms in group subset_H(H2O) group subset_H(H2O) id 8989 8990 8992 8993 8995 8996 8998 8999 9001 9002 5470 atoms in group subset_H(H2O) group subset_H(H2O) id 9004 9005 9007 9008 9010 9011 9013 9014 9016 9017 5480 atoms in group subset_H(H2O) group subset_H(H2O) id 9019 9020 9022 9023 9025 9026 9028 9029 9031 9032 5490 atoms in group subset_H(H2O) group subset_H(H2O) id 9034 9035 9037 9038 9040 9041 9043 9044 9046 9047 5500 atoms in group subset_H(H2O) group subset_H(H2O) id 9049 9050 9052 9053 9055 9056 9058 9059 9061 9062 5510 atoms in group subset_H(H2O) group subset_H(H2O) id 9064 9065 9067 9068 9070 9071 9073 9074 9076 9077 5520 atoms in group subset_H(H2O) group subset_H(H2O) id 9079 9080 9082 9083 9085 9086 9088 9089 9091 9092 5530 atoms in group subset_H(H2O) group subset_H(H2O) id 9094 9095 9097 9098 9100 9101 5536 atoms in group subset_H(H2O) log 2.2_Minimization.out #------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25609009 grid = 27 36 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0033133739 estimated relative force accuracy = 9.9781272e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13500 5040 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 7 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 15.93 | 15.96 | 16.13 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 7809.2607 40644.854 175498.52 92859.486 1.3074059 -168043.04 -179701.05 -178751.46 -8017.9599 57.61889 -6646.5727 118401.83 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 1.0913936e-11 2.4556357e-11 -6.5938366e-12 36 2447.352 4844.9255 14638.589 92859.486 1.3074059 -14918.868 -13903.298 -15093.602 964.67008 323.43734 238.3334 -136045.82 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 6.5369932e-13 1.563194e-12 -2.8137492e-12 Loop time of 3.43459 on 8 procs for 36 steps with 9101 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 118401.826088821 -135571.341523146 -136045.817091122 Force two-norm initial, final = 40644.854 4844.9255 Force max component initial, final = 7809.2607 2447.352 Final line search alpha, max atom move = 2.7297992e-05 0.066807794 Iterations, force evaluations = 36 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0894 | 2.3126 | 2.59 | 11.8 | 67.33 Bond | 0.0074387 | 0.0082802 | 0.0091687 | 0.7 | 0.24 Kspace | 0.36956 | 0.64765 | 0.87143 | 22.3 | 18.86 Neigh | 0.39891 | 0.39901 | 0.39908 | 0.0 | 11.62 Comm | 0.053391 | 0.053642 | 0.053918 | 0.1 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01342 | | | 0.39 Nlocal: 1137.62 ave 1175 max 1098 min Histogram: 2 0 1 1 0 0 1 0 1 2 Nghost: 11828.4 ave 11930 max 11715 min Histogram: 2 0 0 0 2 0 2 0 1 1 Neighs: 640483 ave 666591 max 605123 min Histogram: 1 1 0 1 1 0 1 0 0 3 Total # of neighbors = 5123862 Ave neighs/atom = 562.99989 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 5 undump sci log 2.3_Velocities.out #------------------------------------------------------------------------------- # Stage 2.3: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.4_NPT.out #------------------------------------------------------------------------------- # Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K # Pressure 1 bar #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # of frozen angles find clusters CPU = 0.001 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (33.78995 48.916 56.180783) with tilt (0 0 0) kspace_style pppm 0.00001 reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 change_box all triclinic Changing box ... triclinic box = (0 0 0) to (33.78995 48.916 56.180783) with tilt (0 0 0) fix 1 movable npt temp 298.2 298.2 100 z 0.9869233 0.9869233 100 drag 0 mtk yes nreset 40000 fix 2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt restart 2000000 2.4.restart dump sci all custom 200000 2.4.xyz id mol type q xs ys zs timestep 1 run 2000000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25757039 grid = 30 36 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0029678301 estimated relative force accuracy = 8.9375323e-06 using double precision KISS FFT 3d grid and FFT values/proc = 14850 5400 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 7 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 0.994417 0.900234 8304 2 96.7351 40.3724 2768 Per MPI rank memory allocation (min/avg/max) = 15.9 | 15.92 | 16.09 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 16340.197 92859.486 1.3074059 428.55654 56.039769 196.35598 0 0 25545.104 47132.384 -225.64506 -214416.79 -141486.91 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969965 0.000105702 8304 2 103.7 0.0120642 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.970056 0.000168196 8304 2 103.7 0.0191806 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.969986 4.29378e-05 8304 2 103.7 0.00490434 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.969971 8.84705e-05 8304 2 103.7 0.0100563 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.970015 4.45187e-05 8304 2 103.7 0.00511481 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.970043 0.000129303 8304 2 103.7 0.014811 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.970003 1.01644e-05 8304 2 103.7 0.00114671 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.969969 9.49945e-05 8304 2 103.7 0.0108298 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.970005 1.70007e-05 8304 2 103.7 0.00191081 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.969995 1.57242e-05 8304 2 103.7 0.00175646 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.970054 0.000163622 8304 2 103.7 0.01881 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.969925 0.000224016 8304 2 103.7 0.0256185 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.969957 0.00013217 8304 2 103.7 0.0151691 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.970023 6.90983e-05 8304 2 103.7 0.00786138 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.970083 0.000249276 8304 2 103.7 0.028555 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.970001 3.69262e-06 8304 2 103.7 0.000397875 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.969988 3.91951e-05 8304 2 103.7 0.00441622 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.96998 6.23479e-05 8304 2 103.7 0.00709644 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.970009 2.79269e-05 8304 2 103.7 0.00315971 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.969974 7.81902e-05 8304 2 103.7 0.00892744 2768 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.969975 7.55539e-05 8304 2 103.7 0.00857556 2768 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.969992 2.51291e-05 8304 2 103.7 0.00283462 2768 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.970028 8.50781e-05 8304 2 103.7 0.00972111 2768 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.970037 0.000112137 8304 2 103.7 0.0128129 2768 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.970012 3.71018e-05 8304 2 103.7 0.00422218 2768 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.969955 0.000137293 8304 2 103.7 0.0157029 2768 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.969964 0.000109735 8304 2 103.7 0.0124746 2768 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.969968 9.8e-05 8304 2 103.7 0.0112005 2768 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.970032 9.77501e-05 8304 2 103.7 0.011196 2768 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.970054 0.000163581 8304 2 103.7 0.0186927 2768 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.969968 9.7417e-05 8304 2 103.7 0.011094 2768 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.969972 8.37296e-05 8304 2 103.7 0.00951716 2768 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.970015 4.34314e-05 8304 2 103.7 0.00499031 2768 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.970018 5.43694e-05 8304 2 103.7 0.00622484 2768 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.970007 2.27727e-05 8304 2 103.7 0.00259313 2768 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.969977 6.93186e-05 8304 2 103.7 0.00784186 2768 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.969985 4.76419e-05 8304 2 103.7 0.00539054 2768 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.970073 0.000220491 8304 2 103.7 0.0252361 2768 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.970003 7.83606e-06 8304 2 103.7 0.000884003 2768 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.969991 2.94681e-05 8304 2 103.7 0.00334797 2768 2000000 2000000 57.612869 97735.508 1.2421794 300.27411 50.524406 71.814348 0 0 21205.291 33525.508 -214.38764 -216149.62 -161296.48 5667.5205 Loop time of 43563.8 on 8 procs for 2000000 steps with 9101 atoms Performance: 3.967 ns/day, 6.051 hours/ns, 45.910 timesteps/s 99.2% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27985 | 30405 | 32565 | 933.7 | 69.80 Bond | 8.9969 | 11.118 | 14.223 | 51.7 | 0.03 Kspace | 4962.5 | 7122.4 | 9540.5 |1926.7 | 16.35 Neigh | 2928.4 | 2928.9 | 2929.5 | 0.8 | 6.72 Comm | 557.13 | 559.32 | 560.73 | 4.9 | 1.28 Output | 0.018599 | 0.019949 | 0.021154 | 0.6 | 0.00 Modify | 2355.8 | 2401.3 | 2455.5 | 82.7 | 5.51 Other | | 135.2 | | | 0.31 Nlocal: 1137.62 ave 1162 max 1119 min Histogram: 1 1 1 0 2 1 1 0 0 1 Nghost: 11500.4 ave 11590 max 11417 min Histogram: 1 0 2 1 0 1 1 1 0 1 Neighs: 608474 ave 628293 max 595343 min Histogram: 3 0 0 2 0 1 0 1 0 1 Total # of neighbors = 4867790 Ave neighs/atom = 534.8632 Ave special neighs/atom = 1.8929788 Neighbor list builds = 104475 Dangerous builds = 0 undump sci restart 0 dump sci all custom 2000000 2.4.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25882176 grid = 30 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026318283 estimated relative force accuracy = 7.9256727e-06 using double precision KISS FFT 3d grid and FFT values/proc = 15950 6480 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.969991 2.94681e-05 8304 2 103.7 0.00334797 2768 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.16 | 16.25 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 2.7026946 97735.508 1.2421794 300.27411 50.524406 71.814348 0 0 21205.291 34566.773 -214.38764 -217190.9 -161296.5 5667.5205 Loop time of 3.811e-06 on 8 procs for 0 steps with 9101 atoms 121.4% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.811e-06 | | |100.00 Nlocal: 1137.62 ave 1162 max 1119 min Histogram: 1 1 1 0 2 1 1 0 0 1 Nghost: 11500.4 ave 11590 max 11417 min Histogram: 1 0 2 1 0 1 1 1 0 1 Neighs: 608474 ave 628293 max 595343 min Histogram: 3 0 0 2 0 1 0 1 0 1 Total # of neighbors = 4867790 Ave neighs/atom = 534.8632 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.5_NVT.out #------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 200000 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_instantaneous.txt restart 2000000 2.5.restart dump sci all custom 200000 2.5.xyz id mol type q xs ys zs timestep 1 run 2000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25882176 grid = 30 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026318283 estimated relative force accuracy = 7.9256727e-06 using double precision KISS FFT 3d grid and FFT values/proc = 15950 6480 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 0.97 4.4139e-10 8304 2 103.7 4.88328e-08 2768 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.16 | 16.25 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 2.2418448 97735.508 1.2421794 300.27411 50.524406 71.814348 0 0 21205.312 34565.627 -214.38764 -217190.91 -161297.64 5667.5205 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.17652e-06 8304 2 103.7 9.23726e-05 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.38379e-06 8304 2 103.7 9.38438e-05 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.36941e-06 8304 2 103.7 0.000118536 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.34751e-06 8304 2 103.7 0.000107738 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.27594e-06 8304 2 103.7 9.28448e-05 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.38284e-06 8304 2 103.7 9.88818e-05 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.2436e-06 8304 2 103.7 0.000113497 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.56678e-06 8304 2 103.7 0.000122612 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.33351e-06 8304 2 103.7 0.00010249 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.1909e-06 8304 2 103.7 0.000100372 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.26044e-06 8304 2 103.7 9.93553e-05 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.72123e-06 8304 2 103.7 0.000114879 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.08508e-06 8304 2 103.7 9.7229e-05 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.16282e-06 8304 2 103.7 9.61297e-05 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.37831e-06 8304 2 103.7 9.84181e-05 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.18442e-06 8304 2 103.7 0.000103868 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.35702e-06 8304 2 103.7 9.61344e-05 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.41812e-06 8304 2 103.7 9.91698e-05 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.31576e-06 8304 2 103.7 0.000107367 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.26892e-06 8304 2 103.7 0.000108722 2768 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.51351e-06 8304 2 103.7 0.000106835 2768 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.25953e-06 8304 2 103.7 0.000104411 2768 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.29133e-06 8304 2 103.7 9.78253e-05 2768 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.66645e-06 8304 2 103.7 0.000129342 2768 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.57834e-06 8304 2 103.7 0.000105575 2768 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.22872e-06 8304 2 103.7 9.58936e-05 2768 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.47341e-06 8304 2 103.7 0.000111477 2768 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.14503e-06 8304 2 103.7 9.93755e-05 2768 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.12569e-06 8304 2 103.7 9.87221e-05 2768 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.4456e-06 8304 2 103.7 9.98782e-05 2768 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.50792e-06 8304 2 103.7 0.000108745 2768 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.12513e-06 8304 2 103.7 9.57354e-05 2768 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.52016e-06 8304 2 103.7 0.000108327 2768 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.21631e-06 8304 2 103.7 0.000110586 2768 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.19923e-06 8304 2 103.7 0.000100214 2768 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.34731e-06 8304 2 103.7 9.34982e-05 2768 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.2277e-06 8304 2 103.7 9.60353e-05 2768 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.10544e-06 8304 2 103.7 0.000101005 2768 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.49059e-06 8304 2 103.7 9.08544e-05 2768 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.35599e-06 8304 2 103.7 0.000108654 2768 2000000 2000000 42.45532 97735.508 1.2421794 302.29096 47.824306 60.232485 0 0 21170.268 34601.797 -214.38764 -217189.74 -161309.61 5705.5874 Loop time of 42197.2 on 8 procs for 2000000 steps with 9101 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.397 timesteps/s 99.2% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27676 | 30246 | 32557 |1005.3 | 71.68 Bond | 7.7646 | 10.963 | 13.582 | 56.7 | 0.03 Kspace | 5502.9 | 7817.7 | 10392 |1980.0 | 18.53 Neigh | 2796.6 | 2797.4 | 2798.3 | 1.5 | 6.63 Comm | 508.05 | 513.47 | 517.75 | 13.5 | 1.22 Output | 0.018896 | 0.020257 | 0.021435 | 0.6 | 0.00 Modify | 756.33 | 758.72 | 760.79 | 4.7 | 1.80 Other | | 52.87 | | | 0.13 Nlocal: 1137.62 ave 1158 max 1115 min Histogram: 1 1 0 1 1 0 1 1 1 1 Nghost: 11501.4 ave 11549 max 11457 min Histogram: 2 1 0 0 1 0 0 3 0 1 Neighs: 608380 ave 622124 max 592075 min Histogram: 1 1 1 0 1 0 0 2 0 2 Total # of neighbors = 4867041 Ave neighs/atom = 534.7809 Ave special neighs/atom = 1.8929788 Neighbor list builds = 98882 Dangerous builds = 0 undump sci restart 0 dump sci all custom 2000000 2.5.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25882176 grid = 30 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026318283 estimated relative force accuracy = 7.9256727e-06 using double precision KISS FFT 3d grid and FFT values/proc = 15950 6480 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.35599e-06 8304 2 103.7 0.000108654 2768 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.16 | 16.25 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 43.458517 97735.508 1.2421794 302.29096 47.824306 60.232485 0 0 21170.268 34601.797 -214.38764 -217189.74 -161309.61 5705.5874 Loop time of 3.05113e-06 on 8 procs for 0 steps with 9101 atoms 131.1% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.051e-06 | | |100.00 Nlocal: 1137.62 ave 1158 max 1115 min Histogram: 1 1 0 1 1 0 1 1 1 1 Nghost: 11501.4 ave 11549 max 11457 min Histogram: 2 1 0 0 1 0 0 3 0 1 Neighs: 608380 ave 622124 max 592075 min Histogram: 1 1 1 0 1 0 0 2 0 2 Total # of neighbors = 4867041 Ave neighs/atom = 534.7809 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.6_Custom.out #------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 7 7 0 2.6 0 2.6 fix ad1 all ave/time 1 200000 200000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 all adf 200 6 7 7 0 3.3 0 3.3 fix ad2 all ave/time 1 200000 200000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 all adf 200 3 7 7 0 3.6 0 3.6 fix ad3 all ave/time 1 200000 200000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 200 5 7 7 0 2.8 0 2.8 fix ad4 all ave/time 1 200000 200000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 200 1 7 7 0 3.9 0 3.9 fix ad5 all ave/time 1 200000 200000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 200 9 7 7 0 4.8 0 4.8 fix ad6 all ave/time 1 200000 200000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25882176 grid = 30 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026318283 estimated relative force accuracy = 7.9256727e-06 using double precision KISS FFT 3d grid and FFT values/proc = 15950 6480 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 7 9 7 neighbor lists, perpetual/occasional/extra = 1 6 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 2000000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.76 | 17.85 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 28803.965 97735.508 1.2421794 210.34136 47.824306 60.232485 0 0 21170.268 34601.823 -214.38764 -217189.74 -161309.59 5705.5874 2000100 2000100 -156.27237 97735.508 1.2421794 275.78697 3745.3694 1746.4427 0 0 22808.488 26124.867 -214.38764 -217283.39 -162858.23 7480.8241 2000200 2000200 -1550.9959 97735.508 1.2421794 282.84519 4036.7159 2140.7015 0 0 23064.453 25419.851 -214.38764 -217272.21 -162610.49 7672.281 2000300 2000300 -872.79578 97735.508 1.2421794 290.72847 4064.9064 1965.0781 0 0 23174.556 25624.893 -214.38764 -217241.27 -162411.84 7886.1178 2000400 2000400 -1247.2339 97735.508 1.2421794 300.47478 4156.5186 2146.8909 0 0 23143.022 25451.252 -214.38764 -217250.76 -162353.08 8150.49 2000500 2000500 -1561.0722 97735.508 1.2421794 300.16469 4281.6469 1927.0967 0 0 23182.488 25706.831 -214.38764 -217243.83 -162145.76 8142.0788 2000600 2000600 -1690.069 97735.508 1.2421794 304.01413 4319.6611 2046.8179 0 0 23162.828 25573.467 -214.38764 -217250.73 -162147.95 8246.4961 2000700 2000700 -1253.9965 97735.508 1.2421794 303.66965 4354.8665 2008.2797 0 0 23301.214 25402.678 -214.38764 -217251.8 -162184.76 8237.1521 2000800 2000800 -414.40351 97735.508 1.2421794 297.26434 4220.5284 1964.9643 0 0 23288.22 25588.826 -214.38764 -217245.53 -162182.99 8063.4058 2000900 2000900 -764.24275 97735.508 1.2421794 296.96471 4265.6868 1981.5862 0 0 23320.661 25390.174 -214.38764 -217259.53 -162301.43 8055.2781 2001000 2001000 -1663.9042 97735.508 1.2421794 290.66892 4404.3383 2004.6847 0 0 23088.235 25625.561 -214.38764 -217227.76 -162104.94 7884.5025 2001100 2001100 -1130.0139 97735.508 1.2421794 299.67001 4456.8176 2029.5963 0 0 23453.489 25092.768 -214.38764 -217248.5 -162215.83 8128.6604 2001200 2001200 -99.454473 97735.508 1.2421794 300.79351 4492.4713 1993.1636 0 0 23673.834 24947.203 -214.38764 -217254.81 -162148.14 8159.1356 2001300 2001300 -2163.4811 97735.508 1.2421794 297.15845 4567.2117 1945.8288 0 0 23213.47 25431.705 -214.38764 -217237.5 -162079.29 8060.5334 2001400 2001400 -1506.8874 97735.508 1.2421794 298.35782 4534.6214 2102.8952 0 0 23222.146 25149.732 -214.38764 -217233.32 -162223.93 8093.0667 2001500 2001500 -1454.5711 97735.508 1.2421794 299.14003 4544.4523 2094.9002 0 0 23508.045 24780.574 -214.38764 -217240.19 -162312.21 8114.2846 2001600 2001600 -1207.5071 97735.508 1.2421794 295.27664 4589.9081 2067.9785 0 0 23552.716 24769.819 -214.38764 -217249.82 -162269.4 8009.4884 2001700 2001700 -1234.1624 97735.508 1.2421794 297.33391 4477.063 1987.7931 0 0 23290.708 25170.825 -214.38764 -217236.9 -162310.51 8065.2927 2001800 2001800 -1507.3566 97735.508 1.2421794 298.29879 4553.3877 2040.2984 0 0 23502.191 24951.148 -214.38764 -217242.25 -162195.22 8091.4654 2001900 2001900 -1134.7404 97735.508 1.2421794 302.53677 4629.3757 2045.4738 0 0 23547.923 24783.728 -214.38764 -217253.86 -162247.36 8206.4222 2002000 2002000 -1205.3851 97735.508 1.2421794 298.79092 4688.6857 2073.8104 0 0 23544.042 24727.264 -214.38764 -217247.58 -162213.78 8104.8146 2002100 2002100 -1182.6866 97735.508 1.2421794 301.60286 4674.6266 2057.1538 0 0 23564.124 24556.541 -214.38764 -217253.43 -162400.99 8181.0897 2002200 2002200 -1581.4562 97735.508 1.2421794 296.24008 4711.2061 2041.1005 0 0 23447.112 24781.746 -214.38764 -217249.28 -162268.12 8035.6223 2002300 2002300 -1619.1628 97735.508 1.2421794 300.67368 4720.6258 2091.6754 0 0 23572.844 24463.771 -214.38764 -217234.59 -162385.68 8155.8852 2002400 2002400 -1068.6114 97735.508 1.2421794 295.50702 4615.5928 2097.3702 0 0 23477.061 24755.125 -214.38764 -217255.64 -162310.49 8015.7377 2002500 2002500 -1913.0161 97735.508 1.2421794 298.82957 4722.8109 2044.9442 0 0 23255.164 24784.705 -214.38764 -217240.74 -162433.12 8105.863 2002600 2002600 -1583.8581 97735.508 1.2421794 295.50501 4657.7179 2065.8403 0 0 23219.231 24986.886 -214.38764 -217246.25 -162316.58 8015.6832 2002700 2002700 -1329.1148 97735.508 1.2421794 303.49188 4680.9651 2089.4129 0 0 23392.907 24702.087 -214.38764 -217263.91 -162398.54 8232.33 2002800 2002800 -1478.4611 97735.508 1.2421794 299.63979 4698.6961 2131.5796 0 0 23347.372 24764.129 -214.38764 -217259.41 -162317.63 8127.8406 2002900 2002900 -1699.9862 97735.508 1.2421794 294.14318 4794.4699 2001.0412 0 0 23423.624 24764.789 -214.38764 -217247.54 -162263.61 7978.7431 2003000 2003000 -1473.0602 97735.508 1.2421794 298.08159 4757.1676 2047.1901 0 0 23566.201 24368.538 -214.38764 -217247.71 -162508.61 8085.5739 2003100 2003100 -1131.946 97735.508 1.2421794 295.1778 4713.8251 2013.1617 0 0 23602.098 24371.38 -214.38764 -217253.54 -162553.07 8006.8075 2003200 2003200 -2082.6004 97735.508 1.2421794 294.103 4813.4774 2054.9308 0 0 23542.351 24355.478 -214.38764 -217262.61 -162496.37 7977.653 2003300 2003300 -1075.786 97735.508 1.2421794 300.37608 4803.7056 2073.5817 0 0 23841.966 24058.823 -214.38764 -217247.5 -162469.43 8147.8127 2003400 2003400 -1689.0568 97735.508 1.2421794 297.90254 4820.0098 2135.4673 0 0 23572.074 24322.021 -214.38764 -217245.06 -162395.48 8080.717 2003500 2003500 -1483.743 97735.508 1.2421794 300.10314 4714.4507 2035.5156 0 0 23357.761 24663.409 -214.38764 -217249.01 -162477.88 8140.4093 2003600 2003600 -765.46977 97735.508 1.2421794 298.59741 4681.6481 2116.1688 0 0 23629.244 24333.567 -214.38764 -217244.93 -162484.3 8099.5657 2003700 2003700 -1678.0547 97735.508 1.2421794 300.43462 4813.2432 2063.7774 0 0 23542.488 24202.411 -214.38764 -217245.15 -162623.23 8149.4006 2003800 2003800 -1397.9555 97735.508 1.2421794 297.35724 4786.3117 2052.5943 0 0 23669.421 24111.61 -214.38764 -217254.7 -162634.76 8065.9256 2003900 2003900 -1348.0444 97735.508 1.2421794 296.83712 4858.8566 2052.9551 0 0 23765.256 23976.009 -214.38764 -217252.32 -162599.24 8051.8172 2004000 2004000 -1886.7377 97735.508 1.2421794 298.06503 4821.4366 2098.7372 0 0 23266.171 24626.577 -214.38764 -217244.34 -162431.41 8085.1247 2004100 2004100 -515.39942 97735.508 1.2421794 301.15246 4707.8804 2075.3011 0 0 23547.758 24454.955 -214.38764 -217254.58 -162468.69 8168.8722 2004200 2004200 -1620.2207 97735.508 1.2421794 297.80953 4804.2601 1995.6946 0 0 23236.182 24739.282 -214.38764 -217241.96 -162466.54 8078.194 2004300 2004300 -2472.2911 97735.508 1.2421794 298.58175 4907.7082 2045.0538 0 0 23369.448 24374.374 -214.38764 -217259.37 -162562.78 8099.1409 2004400 2004400 -1790.3969 97735.508 1.2421794 294.14249 4918.103 2093.694 0 0 23661.689 24136.4 -214.38764 -217259.57 -162449.69 7978.7242 2004500 2004500 -1436.3114 97735.508 1.2421794 303.8834 4828.3167 2034.5539 0 0 23508.776 24359.285 -214.38764 -217258.47 -162527.53 8242.95 2004600 2004600 -1536.2523 97735.508 1.2421794 303.73118 4929.4588 2075.1072 0 0 23691.46 24072.823 -214.38764 -217253.48 -162484.63 8238.8212 2004700 2004700 -2204.7603 97735.508 1.2421794 298.99239 4947.9271 2099.2404 0 0 23508.182 24227.675 -214.38764 -217259.53 -162476.5 8110.2797 2004800 2004800 -1292.6766 97735.508 1.2421794 300.79315 4853.8594 2113.3132 0 0 23546.591 24110.915 -214.38764 -217249.64 -162624.96 8159.1259 2004900 2004900 -980.27774 97735.508 1.2421794 296.83014 4805.9332 2108.9252 0 0 23540.974 24291.823 -214.38764 -217246.95 -162499.29 8051.6278 2005000 2005000 -1727.1477 97735.508 1.2421794 300.73982 4884.24 2041.4076 0 0 23643.473 24084.764 -214.38764 -217249.14 -162595.25 8157.6793 2005100 2005100 -2266.2809 97735.508 1.2421794 299.6901 4987.6848 2134.8262 0 0 23510.59 23971.481 -214.38764 -217233.27 -162628.69 8129.2054 2005200 2005200 -1154.4134 97735.508 1.2421794 296.8424 4836.0767 2076.1923 0 0 23610.165 24041.882 -214.38764 -217257.38 -162693.07 8051.9604 2005300 2005300 -673.25589 97735.508 1.2421794 295.73917 4874.6817 2062.2438 0 0 23636.798 24078.556 -214.38764 -217254.27 -162601.99 8022.0349 2005400 2005400 -2378.5756 97735.508 1.2421794 296.39869 5101.6453 2083.6449 0 0 23616.733 23983.177 -214.38764 -217256.16 -162470.96 8039.9246 2005500 2005500 -1331.4849 97735.508 1.2421794 301.43654 4976.0235 2100.0191 0 0 23621.794 23973.652 -214.38764 -217248.33 -162576.84 8176.578 2005600 2005600 -1713.7904 97735.508 1.2421794 298.10297 4844.8553 2129.3975 0 0 23437.628 24278.054 -214.38764 -217245.71 -162555.77 8086.1539 2005700 2005700 -2061.883 97735.508 1.2421794 297.03901 4962.4693 2089.343 0 0 23495.157 24071.545 -214.38764 -217246.07 -162627.56 8057.2934 2005800 2005800 -1852.9709 97735.508 1.2421794 296.78149 4940.179 2096.4649 0 0 23619.084 23979.025 -214.38764 -217266.24 -162631.49 8050.3081 2005900 2005900 -1724.93 97735.508 1.2421794 301.80837 4981.7388 2102.0926 0 0 23498.334 24104.897 -214.38764 -217254.5 -162567.43 8186.6642 2006000 2006000 -2025.4305 97735.508 1.2421794 297.24448 4946.8013 2174.6035 0 0 23478.908 24298.402 -214.38764 -217252.34 -162353.63 8062.8668 2006100 2006100 -1148.6098 97735.508 1.2421794 299.66007 4998.0454 2137.6378 0 0 23690.802 23973.711 -214.38764 -217257.6 -162457.4 8128.3906 2006200 2006200 -2853.2143 97735.508 1.2421794 296.38431 4991.7951 2073.8437 0 0 23286.682 24417.752 -214.38764 -217263.59 -162493.52 8039.5345 2006300 2006300 -2307.6737 97735.508 1.2421794 295.02163 5113.5784 2119.3342 0 0 23632.271 23892.718 -214.38764 -217251.94 -162494.03 8002.5714 2006400 2006400 -1389.683 97735.508 1.2421794 299.86171 4890.2788 2104.8891 0 0 23612.104 24045.994 -214.38764 -217261.75 -162608.48 8133.8602 2006500 2006500 -1762.8276 97735.508 1.2421794 299.91562 4871.4319 2120.0399 0 0 23363.86 24309.49 -214.38764 -217251.35 -162586.53 8135.3226 2006600 2006600 -1737.5753 97735.508 1.2421794 299.55781 4951.8228 2024.5894 0 0 23622.461 24061.271 -214.38764 -217251.02 -162590.88 8125.6169 2006700 2006700 -1103.8629 97735.508 1.2421794 296.61779 4872.6363 2063.0669 0 0 23700.383 24046.892 -214.38764 -217244.78 -162561.8 8045.8679 2006800 2006800 -1857.0985 97735.508 1.2421794 296.70867 4926.844 2043.4292 0 0 23320.844 24363.4 -214.38764 -217251.52 -162597 8048.3329 2006900 2006900 -1682.1688 97735.508 1.2421794 300.52089 4826.1723 2130.4222 0 0 23477.974 24155.94 -214.38764 -217266.53 -162676.02 8151.7409 2007000 2007000 -1196.262 97735.508 1.2421794 295.71384 4963.8003 2146.7139 0 0 23680.936 24032.535 -214.38764 -217257.62 -162433.63 8021.3478 2007100 2007100 -1479.4177 97735.508 1.2421794 300.04154 4999.6058 2185.4996 0 0 23711.004 23922.928 -214.38764 -217246.7 -162427.67 8138.7383 2007200 2007200 -2361.6622 97735.508 1.2421794 302.91645 5042.3735 2142.4724 0 0 23529.782 23965.84 -214.38764 -217255.74 -162575.27 8216.7212 2007300 2007300 -1441.8262 97735.508 1.2421794 300.29675 4876.644 2091.9958 0 0 23419.817 24238.565 -214.38764 -217246.63 -162619.61 8145.6608 2007400 2007400 -965.80968 97735.508 1.2421794 300.19668 4873.2761 2122.6555 0 0 23659.482 23911.885 -214.38764 -217265.74 -162698.44 8142.9466 2007500 2007500 -1285.3676 97735.508 1.2421794 296.10731 4896.1928 2128.7838 0 0 23566.393 24026.278 -214.38764 -217259.55 -162641.9 8032.0208 2007600 2007600 -1983.8808 97735.508 1.2421794 294.79712 5031.0769 2075.6503 0 0 23731.41 23791.771 -214.38764 -217253.99 -162624.08 7996.4815 2007700 2007700 -991.27684 97735.508 1.2421794 296.74379 4973.3355 2149.7113 0 0 23682.714 23915.049 -214.38764 -217256.37 -162535.56 8049.2855 2007800 2007800 -1061.3095 97735.508 1.2421794 301.05632 5080.6551 2110.9244 0 0 23882.384 23651.288 -214.38764 -217262.9 -162537.65 8166.2645 2007900 2007900 -1977.1593 97735.508 1.2421794 298.40385 5100.9527 2012.5326 0 0 23581.644 24025.613 -214.38764 -217262.03 -162541.29 8094.3154 2008000 2008000 -1575.8078 97735.508 1.2421794 296.33292 4977.0228 2228.3665 0 0 23680.269 23808.489 -214.38764 -217249.39 -162555.24 8038.1406 2008100 2008100 -1143.0715 97735.508 1.2421794 300.63504 5021.8902 2161.5962 0 0 23840.215 23545.2 -214.38764 -217258.49 -162689.59 8154.837 2008200 2008200 -1038.1779 97735.508 1.2421794 296.25373 4985.5873 2131.8395 0 0 23831.964 23693.548 -214.38764 -217254.45 -162611.51 8035.9924 2008300 2008300 -2322.5279 97735.508 1.2421794 300.02994 5108.385 2066.6984 0 0 23676.685 23705.902 -214.38764 -217265.76 -162708.09 8138.4236 2008400 2008400 -1864.2896 97735.508 1.2421794 301.60795 5032.4924 2065.733 0 0 23627.831 23805.903 -214.38764 -217269.01 -162737.05 8181.2278 2008500 2008500 -304.7333 97735.508 1.2421794 296.22219 4998.7852 2087.5691 0 0 23883.954 23749.94 -214.38764 -217260.96 -162540.71 8035.137 2008600 2008600 -1929.3225 97735.508 1.2421794 304.92147 5121.2034 2090.6337 0 0 23599.789 23815.908 -214.38764 -217260.52 -162632.98 8271.1081 2008700 2008700 -1138.4974 97735.508 1.2421794 299.63382 4982.5567 2080.5998 0 0 23582.649 24082.124 -214.38764 -217258.62 -162530.69 8127.6788 2008800 2008800 -946.07712 97735.508 1.2421794 299.79832 4880.944 2057.1718 0 0 23745.824 23883.936 -214.38764 -217256.96 -162689.09 8132.1409 2008900 2008900 -1869.3335 97735.508 1.2421794 298.5511 5024.8815 2048.2231 0 0 23538.005 23978.696 -214.38764 -217255.03 -162665.22 8098.3095 2009000 2009000 -1047.6244 97735.508 1.2421794 298.5639 4922.2214 2155.8382 0 0 23516.051 23993.836 -214.38764 -217257.59 -162669.65 8098.6566 2009100 2009100 -1368.2271 97735.508 1.2421794 300.2655 4935.4567 2086.0422 0 0 23726.325 23788.418 -214.38764 -217246.62 -162710.38 8144.8131 2009200 2009200 -752.13078 97735.508 1.2421794 294.37335 5025.3287 2141.7722 0 0 23902.487 23653.072 -214.38764 -217253.67 -162531.01 7984.9865 2009300 2009300 -1455.3124 97735.508 1.2421794 299.04463 4998.6132 2051.0187 0 0 23618.163 23965.842 -214.38764 -217262.65 -162629.01 8111.6966 2009400 2009400 -1483.9971 97735.508 1.2421794 302.05046 5056.3986 2101.1229 0 0 23733.923 23709.522 -214.38764 -217263.08 -162662.11 8193.231 2009500 2009500 -1196.7042 97735.508 1.2421794 296.80838 5102.9314 2155.1593 0 0 23786.783 23695.868 -214.38764 -217255.86 -162515.12 8051.0375 2009600 2009600 -777.47147 97735.508 1.2421794 297.76043 4960.431 2149.7798 0 0 23763.674 23760.34 -214.38764 -217248.13 -162613.91 8076.8623 2009700 2009700 -1727.2076 97735.508 1.2421794 294.96444 4957.2685 2124.0643 0 0 23634.91 23864.669 -214.38764 -217249.5 -162668.58 8001.0201 2009800 2009800 -1323.0057 97735.508 1.2421794 297.80279 5106.0051 2073.2099 0 0 24024.519 23322.357 -214.38764 -217254.34 -162728.25 8078.0112 2009900 2009900 -1928.8124 97735.508 1.2421794 301.02397 5069.8242 2127.3787 0 0 23658.407 23741.844 -214.38764 -217255.58 -162658.12 8165.3871 2010000 2010000 -459.95594 97735.508 1.2421794 297.68595 4945.0575 2122.1705 0 0 23745.657 23958.224 -214.38764 -217247.68 -162476.57 8074.8419 2010100 2010100 -1656.5417 97735.508 1.2421794 301.58642 5091.5523 2104.0811 0 0 23742.423 23715.247 -214.38764 -217257.12 -162603.81 8180.6436 2010200 2010200 -2198.9028 97735.508 1.2421794 301.08268 5181.6235 2116.5133 0 0 23851.664 23413.078 -214.38764 -217259.6 -162696.72 8166.9796 2010300 2010300 -1505.4 97735.508 1.2421794 301.73878 4999.0986 2093.4721 0 0 23791.747 23585.238 -214.38764 -217261.47 -162791.91 8184.7765 2010400 2010400 -2049.0917 97735.508 1.2421794 296.59124 5112.0642 2103.6732 0 0 23661.93 23684.144 -214.38764 -217244.86 -162683.05 8045.1476 2010500 2010500 -1022.9317 97735.508 1.2421794 296.55477 5049.4524 2124.5773 0 0 23896.732 23424.72 -214.38764 -217243.46 -162747.98 8044.1583 2010600 2010600 -1814.4689 97735.508 1.2421794 295.57929 4937.5342 2057.7669 0 0 23626.534 23729.074 -214.38764 -217246.92 -162896.01 8017.6981 2010700 2010700 -922.50973 97735.508 1.2421794 294.65177 4958.3998 2170.9616 0 0 23814.2 23438.712 -214.38764 -217251.65 -162869.38 7992.5387 2010800 2010800 -1147.8125 97735.508 1.2421794 297.1306 4917.6803 2182.8593 0 0 23700.417 23716.172 -214.38764 -217249.29 -162732.16 8059.7778 2010900 2010900 -1268.1745 97735.508 1.2421794 298.98537 5071.3988 2161.5442 0 0 23933.893 23355.799 -214.38764 -217254.22 -162731.58 8110.0892 2011000 2011000 -531.14189 97735.508 1.2421794 300.13356 4897.9858 2075.0271 0 0 23786.462 23725.57 -214.38764 -217263.44 -162778.4 8141.2344 2011100 2011100 -2121.1444 97735.508 1.2421794 298.23362 5088.7387 2126.3492 0 0 23644.237 23622.89 -214.38764 -217254.09 -162771.87 8089.6977 2011200 2011200 -2363.3256 97735.508 1.2421794 295.95047 5113.7108 2171.4434 0 0 23456.175 23787.211 -214.38764 -217258.86 -162730.32 8027.7664 2011300 2011300 -1876.2303 97735.508 1.2421794 297.25586 5089.3597 2143.45 0 0 23681.468 23653.111 -214.38764 -217258.34 -162690.95 8063.1755 2011400 2011400 -1103.2297 97735.508 1.2421794 298.5777 5094.3393 2046.9737 0 0 23825.659 23675.717 -214.38764 -217259.53 -162616.84 8099.031 2011500 2011500 -1288.7248 97735.508 1.2421794 299.62367 4972.9004 2169.3471 0 0 23621.184 23869.463 -214.38764 -217252.37 -162619.48 8127.4033 2011600 2011600 -1637.9129 97735.508 1.2421794 298.43862 5066.4042 2158.0046 0 0 23920.216 23388.437 -214.38764 -217254.8 -162721.74 8095.2584 2011700 2011700 -1532.6041 97735.508 1.2421794 293.68409 5046.3511 2122.1202 0 0 23881.704 23504.521 -214.38764 -217260.38 -162705.69 7966.2901 2011800 2011800 -1658.3452 97735.508 1.2421794 296.49043 5181.9128 2161.6369 0 0 23970.352 23233.925 -214.38764 -217258.97 -162711.15 8042.4129 2011900 2011900 -1759.6739 97735.508 1.2421794 297.97659 5055.5665 2097.9298 0 0 23579.599 23871.786 -214.38764 -217257.46 -162652.58 8082.7256 2012000 2012000 -1137.3265 97735.508 1.2421794 297.96381 5035.6805 2074.9429 0 0 23677.975 23880.587 -214.38764 -217252.48 -162583.29 8082.379 2012100 2012100 -976.81916 97735.508 1.2421794 294.95595 5003.771 2134.6424 0 0 23756.549 23817.214 -214.38764 -217251.47 -162539.29 8000.7897 2012200 2012200 -2044.5798 97735.508 1.2421794 296.46219 5063.5576 2063.1982 0 0 23690.866 23609.535 -214.38764 -217258.4 -162831.24 8041.647 2012300 2012300 -437.65539 97735.508 1.2421794 296.94196 4978.8997 2111.5289 0 0 24056.306 23286.185 -214.38764 -217258.45 -162825.53 8054.6609 2012400 2012400 -859.68223 97735.508 1.2421794 298.88882 5122.7188 2124.365 0 0 24158.541 23093.836 -214.38764 -217260.54 -162761.08 8107.4702 2012500 2012500 -1200.6135 97735.508 1.2421794 299.03802 5033.5637 2074.6337 0 0 23962.218 23489.816 -214.38764 -217247.76 -162687.52 8111.5174 2012600 2012600 -1073.8812 97735.508 1.2421794 297.5683 5093.8498 2139.9683 0 0 23887.492 23500.438 -214.38764 -217248.64 -162626.89 8071.6506 2012700 2012700 -1808.8897 97735.508 1.2421794 293.6553 5052.1531 2138.0681 0 0 23649.309 23721.396 -214.38764 -217245.98 -162685.05 7965.509 2012800 2012800 -1207.1616 97735.508 1.2421794 295.85312 4958.7073 2081.5555 0 0 23801.241 23558.305 -214.38764 -217250.93 -162851.12 8025.1257 2012900 2012900 -671.33395 97735.508 1.2421794 298.32467 4945.8308 2089.9262 0 0 23897.454 23464.422 -214.38764 -217255.24 -162857.6 8092.1676 2013000 2013000 -1511.151 97735.508 1.2421794 297.78754 4959.8818 2140.6888 0 0 23684.046 23711.248 -214.38764 -217247.9 -162752.03 8077.5975 2013100 2013100 -1832.7097 97735.508 1.2421794 296.7173 5181.4499 2081.6538 0 0 23853.597 23474.991 -214.38764 -217253.08 -162661.38 8048.567 2013200 2013200 -999.62332 97735.508 1.2421794 299.251 4924.0008 2075.5223 0 0 23751.796 23768.952 -214.38764 -217248.33 -162728.05 8117.2946 2013300 2013300 -2290.9186 97735.508 1.2421794 297.88736 5200.9691 2062.1598 0 0 23951.067 23299.213 -214.38764 -217252.06 -162738.65 8080.3052 2013400 2013400 -1608.9023 97735.508 1.2421794 299.29473 5082.6715 2159.1299 0 0 23793.412 23434.64 -214.38764 -217258.88 -162789.02 8118.4807 2013500 2013500 -1421.8934 97735.508 1.2421794 300.33368 5084.3791 2059.6093 0 0 23775.899 23669.17 -214.38764 -217251.87 -162662.81 8146.6627 2013600 2013600 -1391.0342 97735.508 1.2421794 302.14734 5169.2556 2155.0666 0 0 23911.969 23383.504 -214.38764 -217248.62 -162628.82 8195.8589 2013700 2013700 -741.41532 97735.508 1.2421794 297.80968 4982.1748 2119.4558 0 0 23871.666 23617.742 -214.38764 -217246.99 -162655.96 8078.1981 2013800 2013800 -2745.4638 97735.508 1.2421794 301.2875 5155.8472 2100.8857 0 0 23711.687 23442.875 -214.38764 -217251.33 -162840.03 8172.5353 2013900 2013900 -1831.4142 97735.508 1.2421794 295.88271 5083.8602 2181.266 0 0 23825.774 23407.215 -214.38764 -217257.85 -162759.73 8025.9285 2014000 2014000 -1223.3234 97735.508 1.2421794 292.32995 5124.7796 2018.1649 0 0 24049.467 23342.482 -214.38764 -217266.32 -162731.42 7929.5584 2014100 2014100 -2231.4833 97735.508 1.2421794 297.19017 5072.3602 2139.2593 0 0 23679.666 23486.53 -214.38764 -217260.87 -162883.05 8061.3937 2014200 2014200 -2216.2306 97735.508 1.2421794 295.86821 5182.5315 2059.8901 0 0 23736.75 23507.011 -214.38764 -217251.29 -162765.11 8025.5351 2014300 2014300 -1632.4357 97735.508 1.2421794 299.76434 5148.1911 2104.469 0 0 23695.161 23588.128 -214.38764 -217258.26 -162722.31 8131.2191 2014400 2014400 -1970.9501 97735.508 1.2421794 302.10524 5195.7126 2102.1719 0 0 23759.648 23440.611 -214.38764 -217260.52 -162762.38 8194.717 2014500 2014500 -2093.4452 97735.508 1.2421794 295.80155 5044.8117 2053.4148 0 0 23684.973 23743.985 -214.38764 -217248.91 -162721.72 8023.7268 2014600 2014600 -1517.5191 97735.508 1.2421794 296.0764 5078.2614 2097.2243 0 0 23863.491 23437.68 -214.38764 -217260.84 -162784.18 8031.1825 2014700 2014700 -1722.0522 97735.508 1.2421794 295.15336 5074.2274 2140.9414 0 0 23627.933 23670.535 -214.38764 -217251.4 -162737.77 8006.1445 2014800 2014800 -1912.7567 97735.508 1.2421794 301.18129 5144.9111 2059.4776 0 0 23797.824 23547.325 -214.38764 -217254.41 -162704.87 8169.6543 2014900 2014900 -1110.2616 97735.508 1.2421794 300.7525 5066.8623 2156.7243 0 0 23817.387 23586.602 -214.38764 -217253.69 -162626.11 8158.0232 2015000 2015000 -1915.7048 97735.508 1.2421794 298.61188 5096.6887 2129.5718 0 0 23671.536 23653.014 -214.38764 -217242.6 -162691.79 8099.9581 2015100 2015100 -1517.7045 97735.508 1.2421794 299.27912 5034.3476 2081.7115 0 0 23596.592 23720.454 -214.38764 -217254.03 -162820.92 8118.0574 2015200 2015200 -2248.5429 97735.508 1.2421794 296.85698 5102.0731 2116.1858 0 0 23529.062 23677.659 -214.38764 -217250.29 -162825.31 8052.3559 2015300 2015300 -2203.089 97735.508 1.2421794 298.07829 5130.3396 2149.2947 0 0 23687.792 23409.71 -214.38764 -217240.05 -162862.92 8085.4843 2015400 2015400 -1918.8241 97735.508 1.2421794 298.53571 5125.5772 2106.4029 0 0 23789.641 23499.666 -214.38764 -217264.29 -162743 8097.892 2015500 2015500 -1542.4951 97735.508 1.2421794 299.92423 5151.8976 2109.81 0 0 23737.993 23602.56 -214.38764 -217245.2 -162642.94 8135.5561 2015600 2015600 -1630.8306 97735.508 1.2421794 302.71135 5000.7568 2073.3128 0 0 23617.202 23811.493 -214.38764 -217264.72 -162761.95 8211.1579 2015700 2015700 -2042.6278 97735.508 1.2421794 297.13086 5075.0923 2145.7308 0 0 23699.775 23598.259 -214.38764 -217246.58 -162727.72 8059.7849 2015800 2015800 -1537.4123 97735.508 1.2421794 299.05513 5012.5335 2101.307 0 0 23735.503 23534.817 -214.38764 -217252.5 -162868.34 8111.9814 2015900 2015900 -1128.2235 97735.508 1.2421794 300.99388 4984.5054 2084.9004 0 0 23907.328 23370.483 -214.38764 -217260.09 -162912.87 8164.5709 2016000 2016000 -1520.1629 97735.508 1.2421794 296.75217 5127.02 2040.8127 0 0 23762.599 23532.434 -214.38764 -217251.5 -162788.63 8049.513 2016100 2016100 -1468.9868 97735.508 1.2421794 302.27159 5198.8899 2033.4299 0 0 23976.074 23133.942 -214.38764 -217263.18 -162920.84 8199.2291 2016200 2016200 -1293.1305 97735.508 1.2421794 296.12578 5113.5247 2121.7485 0 0 23851.793 23423.305 -214.38764 -217250.95 -162740.58 8032.5217 2016300 2016300 -1298.0361 97735.508 1.2421794 297.89186 5000.3802 2057.8885 0 0 23616.403 23936.644 -214.38764 -217265.1 -162653.78 8080.4272 2016400 2016400 -1439.8502 97735.508 1.2421794 305.67176 5028.5107 2170.068 0 0 23869.051 23467.301 -214.38764 -217259.96 -162725.03 8291.4601 2016500 2016500 -1753.5298 97735.508 1.2421794 303.52248 5218.589 2173.7434 0 0 23823.189 23297.72 -214.38764 -217261.41 -162748.16 8233.16 2016600 2016600 -2265.6566 97735.508 1.2421794 295.65083 5226.2052 2104.1428 0 0 23765.462 23473.989 -214.38764 -217257.4 -162687.6 8019.6387 2016700 2016700 -1927.412 97735.508 1.2421794 298.62591 5085.828 2085.8135 0 0 23597.099 23664.011 -214.38764 -217259.72 -162826.97 8100.3386 2016800 2016800 -1177.6037 97735.508 1.2421794 295.76139 4993.9902 2153.5745 0 0 23705.422 23602.158 -214.38764 -217252.3 -162797.16 8022.6374 2016900 2016900 -1572.5926 97735.508 1.2421794 295.93462 5011.4833 2076.5846 0 0 23745.355 23639.229 -214.38764 -217267.71 -162795.06 8027.3365 2017000 2017000 -1464.0602 97735.508 1.2421794 298.95601 5152.8759 2152.8992 0 0 23773.433 23420.799 -214.38764 -217263.92 -162763.92 8109.2928 2017100 2017100 -2288.0986 97735.508 1.2421794 297.78449 5184.6721 2121.0251 0 0 23512.692 23804.169 -214.38764 -217243.52 -162620.96 8077.5149 2017200 2017200 -1758.4021 97735.508 1.2421794 298.3506 5063.8094 2060.9822 0 0 23593.942 23835.85 -214.38764 -217252.16 -162697.58 8092.8708 2017300 2017300 -2245.5094 97735.508 1.2421794 296.05926 5132.5456 2155.548 0 0 23766.122 23404.467 -214.38764 -217250.89 -162792.21 8030.7173 2017400 2017400 -1276.9233 97735.508 1.2421794 299.331 5032.616 2105.8722 0 0 23769.319 23436.673 -214.38764 -217259.07 -162914.59 8119.4646 2017500 2017500 -2276.8168 97735.508 1.2421794 297.59977 5159.5945 2122.5441 0 0 23696.189 23451.424 -214.38764 -217261.69 -162831.93 8072.5042 2017600 2017600 -2861.7295 97735.508 1.2421794 299.94014 5266.9146 2088.3246 0 0 23666.614 23383.004 -214.38764 -217254.01 -162849.15 8135.9877 2017700 2017700 -1645.6192 97735.508 1.2421794 299.36735 5153.7036 2135.5946 0 0 23997.047 23078.762 -214.38764 -217248.88 -162883.77 8120.4507 2017800 2017800 -1309.9489 97735.508 1.2421794 296.79762 4908.041 2074.1412 0 0 23574.662 23729.787 -214.38764 -217252.23 -162965.59 8050.7457 2017900 2017900 -1810.8161 97735.508 1.2421794 293.05074 5104.4916 2077.6805 0 0 23898.803 23310.712 -214.38764 -217248.96 -162857.28 7949.1101 2018000 2018000 -2370.9552 97735.508 1.2421794 299.89333 5309.7929 2117.4852 0 0 23818.817 23131.05 -214.38764 -217270.63 -162893.48 8134.7178 2018100 2018100 -3142.4454 97735.508 1.2421794 298.82859 5262.7371 2128.0161 0 0 23767.695 23247.751 -214.38764 -217259.47 -162853.27 8105.8366 2018200 2018200 -2178.7696 97735.508 1.2421794 298.34057 5103.7383 2147.6932 0 0 23764.672 23385.175 -214.38764 -217254.41 -162853.13 8092.5987 2018300 2018300 -1618.175 97735.508 1.2421794 301.52656 5102.7935 2126.3191 0 0 23656.127 23434.317 -214.38764 -217260.89 -162941.34 8179.0198 2018400 2018400 -2147.2219 97735.508 1.2421794 296.68201 5109.9573 2109.2421 0 0 23732.944 23434.529 -214.38764 -217265.58 -162878.91 8047.6098 2018500 2018500 -2055.0983 97735.508 1.2421794 294.83827 5094.9238 2157.7513 0 0 23585.134 23480.907 -214.38764 -217260.28 -162941.56 7997.5975 2018600 2018600 -1304.5561 97735.508 1.2421794 292.49073 5039.0915 2095.2202 0 0 23746.038 23593.045 -214.38764 -217251.12 -162777.72 7933.9197 2018700 2018700 -2016.4828 97735.508 1.2421794 296.27845 5146.4329 2141.6846 0 0 23741.773 23482.994 -214.38764 -217249.25 -162736.37 8036.6631 2018800 2018800 -2612.357 97735.508 1.2421794 300.38204 5234.4366 2048.0137 0 0 23540.249 23615.717 -214.38764 -217252.87 -162814.46 8147.9745 2018900 2018900 -2035.5375 97735.508 1.2421794 300.50341 5040.1735 2136.8437 0 0 23550.075 23654.486 -214.38764 -217244.42 -162862.84 8151.2666 2019000 2019000 -1930.0003 97735.508 1.2421794 296.08179 5118.124 2013.1349 0 0 23786.84 23484.344 -214.38764 -217238.26 -162835.81 8031.3286 2019100 2019100 -2646.1763 97735.508 1.2421794 292.3857 5182.3234 2090.4879 0 0 23549.352 23572.801 -214.38764 -217238.2 -162843.23 7931.0708 2019200 2019200 -1170.0947 97735.508 1.2421794 301.66945 4957.9305 2050.6618 0 0 23890.124 23343.128 -214.38764 -217267.22 -163025.37 8182.8959 2019300 2019300 -1425.7151 97735.508 1.2421794 299.98883 5171.613 2070.5465 0 0 23955.771 23235.961 -214.38764 -217253.64 -162819.75 8137.3084 2019400 2019400 -2257.4754 97735.508 1.2421794 297.97518 5161.9224 2101.9977 0 0 23552.046 23701.079 -214.38764 -217254.69 -162737.65 8082.6875 2019500 2019500 -2010.7745 97735.508 1.2421794 298.26854 5060.3719 2127.6429 0 0 23618.832 23690.876 -214.38764 -217259.14 -162761.42 8090.6449 2019600 2019600 -846.84018 97735.508 1.2421794 298.51735 4986.9004 2085.8502 0 0 23822.521 23482.371 -214.38764 -217254.16 -162876.52 8097.3939 2019700 2019700 -1793.3145 97735.508 1.2421794 295.06673 5154.0172 2109.2794 0 0 23841.378 23213.236 -214.38764 -217255.28 -162937.36 8003.7947 2019800 2019800 -1529.3443 97735.508 1.2421794 293.05364 5106.7237 2038.0703 0 0 23918.4 23343.138 -214.38764 -217272.05 -162865.72 7949.1887 2019900 2019900 -1376.3726 97735.508 1.2421794 297.88467 5125.0972 2183.1581 0 0 23725.106 23363.907 -214.38764 -217261.14 -162863.88 8080.2322 2020000 2020000 -1344.7596 97735.508 1.2421794 302.02061 5058.5661 1996.7612 0 0 23651.152 23634.124 -214.38764 -217245.83 -162905.22 8192.4213 2020100 2020100 -1371.8508 97735.508 1.2421794 297.88752 5061.5372 2157.719 0 0 23678.944 23545.1 -214.38764 -217250.39 -162807.09 8080.3097 2020200 2020200 -2625.8226 97735.508 1.2421794 299.00163 5310.9354 1998.4272 0 0 23760.849 23352.942 -214.38764 -217260.23 -162837.07 8110.5303 2020300 2020300 -1665.5772 97735.508 1.2421794 297.36945 5104.416 1997.5316 0 0 23714.125 23667.015 -214.38764 -217247.21 -162764.13 8066.2568 2020400 2020400 -1582.3857 97735.508 1.2421794 303.3678 5096.6396 2076.3242 0 0 23845.511 23376.262 -214.38764 -217244.86 -162850.13 8228.9643 2020500 2020500 -1978.6908 97735.508 1.2421794 299.13373 5117.2988 2089.2866 0 0 23589.921 23734.058 -214.38764 -217267.74 -162737.17 8114.1136 2020600 2020600 -1731.1392 97735.508 1.2421794 295.35704 5018.5979 2091.3567 0 0 23572.932 23798.369 -214.38764 -217251.79 -162770.53 8011.6695 2020700 2020700 -1753.3356 97735.508 1.2421794 301.43669 4987.905 2063.3388 0 0 23667.712 23548.247 -214.38764 -217261.71 -162994.5 8176.5822 2020800 2020800 -1965.2464 97735.508 1.2421794 294.2035 5020.15 2143.0439 0 0 23515.455 23838.137 -214.38764 -217257.07 -162740.28 7980.3792 2020900 2020900 -1835.974 97735.508 1.2421794 303.62927 5109.3782 2060.0332 0 0 23688.677 23613.241 -214.38764 -217260.39 -162789.06 8236.0568 2021000 2021000 -1366.902 97735.508 1.2421794 297.50737 5082.6927 2099.7704 0 0 23744.614 23680.524 -214.38764 -217267.1 -162659.5 8069.9979 2021100 2021100 -2149.5062 97735.508 1.2421794 298.45319 5196.3392 2066.4282 0 0 23808.708 23386.872 -214.38764 -217254.95 -162796.6 8095.6537 2021200 2021200 -1397.7934 97735.508 1.2421794 295.87119 5022.8171 2115.0868 0 0 23688.705 23622.581 -214.38764 -217254.42 -162805.23 8025.6159 2021300 2021300 -1666.0249 97735.508 1.2421794 298.50099 5076.2996 2102.9319 0 0 23725.943 23489.412 -214.38764 -217263.85 -162869.26 8096.9502 2021400 2021400 -2393.2602 97735.508 1.2421794 295.68191 5174.4653 2108.8621 0 0 23859.54 23324.08 -214.38764 -217250.83 -162783.88 8020.4818 2021500 2021500 -1715.1432 97735.508 1.2421794 301.40021 5119.6006 2140.7823 0 0 23656.242 23527.451 -214.38764 -217254.86 -162810.78 8175.5926 2021600 2021600 -1946.9972 97735.508 1.2421794 302.52863 5056.357 2125.9562 0 0 23608.362 23714.068 -214.38764 -217261.22 -162756.48 8206.2016 2021700 2021700 -2468.9475 97735.508 1.2421794 299.85629 5242.0409 2148.4579 0 0 23653.573 23413.363 -214.38764 -217255.4 -162797.97 8133.7132 2021800 2021800 -1567.7022 97735.508 1.2421794 299.47624 5058.6852 2028.4559 0 0 23678.439 23589.404 -214.38764 -217252.93 -162897.94 8123.4043 2021900 2021900 -1825.0282 97735.508 1.2421794 295.35955 5104.9396 2097.7637 0 0 23572.631 23694.155 -214.38764 -217254.82 -162785.33 8011.7375 2022000 2022000 -2002.7805 97735.508 1.2421794 300.25418 5163.8811 2066.8548 0 0 23743.723 23400.809 -214.38764 -217264.1 -162888.83 8144.5062 2022100 2022100 -1801.082 97735.508 1.2421794 300.69484 5159.692 2111.5131 0 0 23790.397 23347.851 -214.38764 -217259.11 -162849.65 8156.4592 2022200 2022200 -2042.2403 97735.508 1.2421794 300.3187 5125.3247 2080.8877 0 0 23802.055 23478.7 -214.38764 -217247.73 -162760.76 8146.2562 2022300 2022300 -2890.7192 97735.508 1.2421794 297.88393 5193.9987 2147.291 0 0 23646.995 23555.578 -214.38764 -217246.05 -162702.19 8080.2122 2022400 2022400 -1912.829 97735.508 1.2421794 297.85318 5044.8737 2150.0015 0 0 23700.356 23572.742 -214.38764 -217244.77 -162776.79 8079.3783 2022500 2022500 -630.07055 97735.508 1.2421794 294.88677 4983.9418 2067.6236 0 0 23909.602 23483.019 -214.38764 -217238.86 -162794.67 7998.9131 2022600 2022600 -2232.6657 97735.508 1.2421794 296.75035 5069.804 2017.3929 0 0 23634.689 23623.231 -214.38764 -217245.96 -162900.84 8049.4635 2022700 2022700 -1886.5865 97735.508 1.2421794 300.07401 4982.535 2123.831 0 0 23606.224 23607.826 -214.38764 -217258.53 -162938.11 8139.6191 2022800 2022800 -1835.4695 97735.508 1.2421794 298.95407 5080.1759 2182.942 0 0 23537.93 23704.204 -214.38764 -217250.23 -162744.97 8109.2402 2022900 2022900 -1795.5735 97735.508 1.2421794 299.62009 5035.6267 2218.6118 0 0 23538.81 23740.865 -214.38764 -217244.25 -162710.34 8127.3062 2023000 2023000 -1589.3328 97735.508 1.2421794 299.02105 5079.0366 2087.846 0 0 23712.962 23670.505 -214.38764 -217255.1 -162704.75 8111.0572 2023100 2023100 -1203.8909 97735.508 1.2421794 295.10938 4955.0995 2122.4399 0 0 23615.876 23819.78 -214.38764 -217249.77 -162736.57 8004.9517 2023200 2023200 -985.08883 97735.508 1.2421794 295.37539 5094.724 2098.654 0 0 23983.879 23211.787 -214.38764 -217255.02 -162865.98 8012.1672 2023300 2023300 -1506.182 97735.508 1.2421794 296.76887 5107.4894 2038.0514 0 0 23867.606 23352.683 -214.38764 -217248.91 -162883.08 8049.9659 2023400 2023400 -1874.6556 97735.508 1.2421794 301.40327 5118.2403 2124.802 0 0 23872.792 23250.468 -214.38764 -217262.5 -162896.2 8175.6758 2023500 2023500 -1368.6415 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97735.508 1.2421794 299.59432 4953.1819 2154.0129 0 0 23853.474 23235.242 -214.38764 -217249.79 -163053.88 8126.6073 2045900 2045900 -2014.4705 97735.508 1.2421794 296.28933 4985.091 2088.2681 0 0 23475.31 23714.513 -214.38764 -217263.41 -163000.23 8036.9582 2046000 2046000 -1654.3288 97735.508 1.2421794 300.97257 5080.9485 2151.5505 0 0 23699.122 23346.041 -214.38764 -217259.66 -162982 8163.9926 2046100 2046100 -1368.489 97735.508 1.2421794 304.59442 4947.8115 2038.3016 0 0 23700.674 23605.294 -214.38764 -217260.91 -162968.83 8262.2367 2046200 2046200 -2062.2128 97735.508 1.2421794 298.63064 5038.9795 2128.9422 0 0 23599.173 23627.665 -214.38764 -217247.84 -162853.08 8100.467 2046300 2046300 -1563.7951 97735.508 1.2421794 299.99024 5062.3791 2178.3354 0 0 23955.183 23066.068 -214.38764 -217249.18 -162987.22 8137.3466 2046400 2046400 -1010.3876 97735.508 1.2421794 297.38842 4881.8749 1991.0273 0 0 23655.204 23719.639 -214.38764 -217265.25 -163017.51 8066.7714 2046500 2046500 -2276.4959 97735.508 1.2421794 294.11107 5021.2995 2111.1862 0 0 23528.411 23676.672 -214.38764 -217264.92 -162927.35 7977.8719 2046600 2046600 -1804.9443 97735.508 1.2421794 300.99399 5107.7182 2074.618 0 0 23754.261 23443.248 -214.38764 -217265.11 -162885.27 8164.5739 2046700 2046700 -1775.4408 97735.508 1.2421794 301.47334 5010.4691 2178.859 0 0 23627.503 23547.696 -214.38764 -217257.81 -162893.28 8177.5762 2046800 2046800 -2328.7104 97735.508 1.2421794 299.37584 5129.9405 2079.2598 0 0 23559.824 23532.643 -214.38764 -217262.46 -162960.79 8120.681 2046900 2046900 -2386.636 97735.508 1.2421794 295.91662 5076.9989 2101.7273 0 0 23586.783 23557.713 -214.38764 -217247.56 -162924.34 8026.8482 2047000 2047000 -1513.3453 97735.508 1.2421794 300.1419 5003.0771 2174.3542 0 0 23605.222 23485.942 -214.38764 -217259.87 -162991.28 8141.4605 2047100 2047100 -2411.7735 97735.508 1.2421794 300.32235 5126.9707 2132.8359 0 0 23439.13 23694.508 -214.38764 -217255.69 -162862.24 8146.3553 2047200 2047200 -1734.2834 97735.508 1.2421794 301.55841 4959.8594 2108.3759 0 0 23603.546 23804.028 -214.38764 -217258.6 -162782.79 8179.884 2047300 2047300 -1851.7191 97735.508 1.2421794 300.05285 5118.9752 2149.5212 0 0 23671.895 23535.872 -214.38764 -217258.42 -162782.16 8139.0449 2047400 2047400 -1618.592 97735.508 1.2421794 295.07069 4920.4595 2096.4939 0 0 23618.365 23761.785 -214.38764 -217249.04 -162851.93 8003.9021 2047500 2047500 -1929.6212 97735.508 1.2421794 293.6522 5049.4773 2079.5094 0 0 23812.985 23448.616 -214.38764 -217249.83 -162859.24 7965.425 2047600 2047600 -2417.871 97735.508 1.2421794 298.83035 5071.169 2062.42 0 0 23551.454 23641.699 -214.38764 -217257.53 -162930.78 8105.8843 2047700 2047700 -681.96267 97735.508 1.2421794 305.097 4894.6852 2079.4434 0 0 23905.095 23333.837 -214.38764 -217250.28 -163037.22 8275.8694 2047800 2047800 -1462.4755 97735.508 1.2421794 302.27735 5121.6604 2237.4758 0 0 24066.006 22853.746 -214.38764 -217260.05 -162981.16 8199.3854 2047900 2047900 -2333.3158 97735.508 1.2421794 296.15969 5076.4978 2113.8915 0 0 23746.028 23336.351 -214.38764 -217265.26 -162992.49 8033.4417 2048000 2048000 -2055.4126 97735.508 1.2421794 299.44684 5105.4985 2005.2717 0 0 23798.638 23294.353 -214.38764 -217259.94 -163056.18 8122.6067 2048100 2048100 -2333.0179 97735.508 1.2421794 297.26039 5239.1908 2141.801 0 0 23948.732 23033.993 -214.38764 -217249.35 -162885.63 8063.2986 2048200 2048200 -1800.7768 97735.508 1.2421794 298.51264 5111.596 2146.1454 0 0 23678.916 23443.147 -214.38764 -217248.95 -162869.14 8097.2664 2048300 2048300 -2423.68 97735.508 1.2421794 298.00081 5167.7519 2079.7552 0 0 23580.417 23574.104 -214.38764 -217259.27 -162857.25 8083.3826 2048400 2048400 -2019.7109 97735.508 1.2421794 293.06044 5148.8875 2173.4843 0 0 23826.445 23261.13 -214.38764 -217252.88 -162842.94 7949.3733 2048500 2048500 -1895.7764 97735.508 1.2421794 299.157 4998.1081 2095.7553 0 0 23665.879 23337.705 -214.38764 -217260.54 -163163.09 8114.7448 2048600 2048600 -1765.4643 97735.508 1.2421794 294.99342 5054.0894 2092.6399 0 0 23726.597 23384.83 -214.38764 -217261.26 -163003.11 8001.806 2048700 2048700 -2945.2238 97735.508 1.2421794 295.98684 5177.7304 2171.2114 0 0 23453.084 23553.766 -214.38764 -217272.44 -162916.65 8028.7531 2048800 2048800 -1965.8324 97735.508 1.2421794 297.15206 5112.0746 2098.4469 0 0 23770.112 23388.263 -214.38764 -217264.93 -162896.04 8060.36 2048900 2048900 -1611.946 97735.508 1.2421794 297.48664 5143.8523 2093.7202 0 0 23758.734 23411.08 -214.38764 -217257.57 -162850.18 8069.4356 2049000 2049000 -2680.5523 97735.508 1.2421794 297.16772 5170.7936 2115.8461 0 0 23675.715 23446.985 -214.38764 -217253.92 -162844.58 8060.7849 2049100 2049100 -1182.8532 97735.508 1.2421794 300.05942 4972.7371 2152.6029 0 0 23454.191 23681.344 -214.38764 -217238.56 -162977.68 8139.2233 2049200 2049200 -1324.9731 97735.508 1.2421794 299.22982 4898.3251 2165.2622 0 0 23627.094 23536.197 -214.38764 -217263.01 -163036.13 8116.7199 2049300 2049300 -1719.2528 97735.508 1.2421794 296.8824 5029.6941 2126.7253 0 0 23587.791 23563.069 -214.38764 -217255 -162947.72 8053.0455 2049400 2049400 -2514.213 97735.508 1.2421794 297.10313 5229.6291 2104.9157 0 0 23507.29 23632.41 -214.38764 -217260.12 -162785.87 8059.0328 2049500 2049500 -1402.3276 97735.508 1.2421794 299.99485 5161.1521 2116.7707 0 0 23723.162 23483.251 -214.38764 -217253.18 -162768.84 8137.4717 2049600 2049600 -1939.4762 97735.508 1.2421794 300.29091 5141.7053 2173.1269 0 0 23686.975 23420.027 -214.38764 -217246.81 -162824.98 8145.5023 2049700 2049700 -2030.2901 97735.508 1.2421794 299.99065 5046.8848 2142.2508 0 0 23508.035 23643.501 -214.38764 -217252.38 -162911.71 8137.3577 2049800 2049800 -1154.5414 97735.508 1.2421794 299.80206 4982.6318 2194.9914 0 0 23849.229 23265.928 -214.38764 -217254.66 -162961.88 8132.2423 2049900 2049900 -1329.325 97735.508 1.2421794 298.07589 4970.9484 2113.1112 0 0 23839.955 23386.528 -214.38764 -217263.04 -162952.5 8085.4192 2050000 2050000 -1615.3426 97735.508 1.2421794 296.73927 5075.5331 2148.3986 0 0 23815.152 23338.798 -214.38764 -217263.58 -162885.7 8049.163 2050100 2050100 -1847.6322 97735.508 1.2421794 297.66288 5053.7622 2189.325 0 0 23548.505 23577.202 -214.38764 -217250.77 -162881.98 8074.2161 2050200 2050200 -2497.5061 97735.508 1.2421794 296.94025 5144.1384 2116.5947 0 0 23676.408 23513.82 -214.38764 -217258.19 -162807.23 8054.6145 2050300 2050300 -1606.2783 97735.508 1.2421794 298.86899 5186.2418 2118.3008 0 0 23863.547 23377.151 -214.38764 -217263.75 -162718.51 8106.9322 2050400 2050400 -1959.9626 97735.508 1.2421794 301.03958 5190.5445 2152.4974 0 0 23792.799 23448.479 -214.38764 -217252.11 -162667.79 8165.8104 2050500 2050500 -1383.8061 97735.508 1.2421794 301.77542 5016.2447 2102.6792 0 0 23775.134 23556.91 -214.38764 -217256.62 -162805.66 8185.7703 2050600 2050600 -1308.2453 97735.508 1.2421794 294.68163 5095.8771 2098.9149 0 0 23958.094 23345.619 -214.38764 -217265.17 -162766.66 7993.3487 2050700 2050700 -2218.7926 97735.508 1.2421794 294.20412 5164.2455 2086.2212 0 0 23681.293 23579.732 -214.38764 -217254.42 -162742.92 7980.3959 2050800 2050800 -1567.0664 97735.508 1.2421794 301.62804 5015.3551 2091.9463 0 0 23773.723 23468.129 -214.38764 -217267.27 -162918.11 8181.7728 2050900 2050900 -2737.6296 97735.508 1.2421794 297.76278 5152.0436 2059.195 0 0 23535.924 23685.629 -214.38764 -217242.85 -162810.05 8076.9261 2051000 2051000 -819.72245 97735.508 1.2421794 298.78534 5082.2381 2079.3133 0 0 23830.408 23428.156 -214.38764 -217240.53 -162820.41 8104.6634 2051100 2051100 -2474.5359 97735.508 1.2421794 298.07046 5223.1764 2108.5237 0 0 23764.603 23448.507 -214.38764 -217260.16 -162715.35 8085.2719 2051200 2051200 -2653.9464 97735.508 1.2421794 300.86294 5240.2036 2077.6184 0 0 23635.065 23611.516 -214.38764 -217254.05 -162689.64 8161.0189 2051300 2051300 -1594.333 97735.508 1.2421794 297.98129 5154.5716 2189.6268 0 0 23765.247 23484.608 -214.38764 -217246.71 -162652.66 8082.8533 2051400 2051400 -1259.9553 97735.508 1.2421794 296.90534 5000.7972 2128.1875 0 0 23811.013 23505.303 -214.38764 -217247.07 -162801.77 8053.6677 2051500 2051500 -1548.8972 97735.508 1.2421794 296.01828 5092.561 2122.718 0 0 23748.95 23498.786 -214.38764 -217260.82 -162797.8 8029.6057 2051600 2051600 -2563.658 97735.508 1.2421794 293.71285 5183.0725 2095.5385 0 0 23583.497 23670.921 -214.38764 -217246.2 -162713.17 7967.0701 2051700 2051700 -1931.5644 97735.508 1.2421794 299.54732 5166.8317 2095.3251 0 0 23705.581 23522.526 -214.38764 -217263.7 -162773.44 8125.3322 2051800 2051800 -2014.863 97735.508 1.2421794 297.87069 5226.3358 2097.6024 0 0 23817.539 23573.663 -214.38764 -217251.06 -162535.92 8079.8532 2051900 2051900 -1533.0093 97735.508 1.2421794 302.06386 5050.6445 2148.3861 0 0 23531.206 23890.714 -214.38764 -217259.92 -162638.97 8193.5943 2052000 2052000 -1991.0021 97735.508 1.2421794 300.19791 5079.7118 2062.5238 0 0 23502.102 23912.488 -214.38764 -217249.66 -162692.83 8142.9798 2052100 2052100 -1437.0003 97735.508 1.2421794 296.99845 5097.0381 2096.783 0 0 23750.944 23644.385 -214.38764 -217259 -162669.85 8056.1932 2052200 2052200 -1347.7859 97735.508 1.2421794 297.26847 5073.2107 2109.3734 0 0 23742.474 23615.092 -214.38764 -217247.05 -162706.9 8063.5177 2052300 2052300 -2010.144 97735.508 1.2421794 298.15328 5086.5443 2033.3361 0 0 23749.463 23552.797 -214.38764 -217255.97 -162833.83 8087.5185 2052400 2052400 -2630.8396 97735.508 1.2421794 297.68507 5159.0629 2047.4455 0 0 23703.102 23392.233 -214.38764 -217265.54 -162963.7 8074.8181 2052500 2052500 -2315.5273 97735.508 1.2421794 295.65104 5055.7669 2207.2818 0 0 23437.825 23674.72 -214.38764 -217271.13 -162895.54 8019.6442 2052600 2052600 -1623.6693 97735.508 1.2421794 298.43616 5065.6302 2101.8276 0 0 23693.61 23560.777 -214.38764 -217252.53 -162830.68 8095.1918 2052700 2052700 -1524.882 97735.508 1.2421794 296.39881 5195.3138 2210.1846 0 0 23899.347 23200.703 -214.38764 -217252.35 -162746.81 8039.9278 2052800 2052800 -2198.7276 97735.508 1.2421794 301.28122 5177.9715 2025.7908 0 0 23796.153 23397.118 -214.38764 -217264.69 -162867.65 8172.3651 2052900 2052900 -1662.9705 97735.508 1.2421794 296.69391 5070.0078 2058.835 0 0 23728.727 23612.847 -214.38764 -217261.54 -162791.12 8047.9325 2053000 2053000 -1592.2801 97735.508 1.2421794 297.09895 5105.7445 2161.7677 0 0 23767.785 23387.425 -214.38764 -217262.44 -162839.71 8058.9194 2053100 2053100 -2112.5064 97735.508 1.2421794 298.22356 5170.2327 2155.0449 0 0 23740.089 23369.379 -214.38764 -217246.93 -162812.18 8089.4247 2053200 2053200 -1233.4175 97735.508 1.2421794 301.25168 5011.3157 2155.9803 0 0 23652.305 23680.739 -214.38764 -217251.68 -162751.34 8171.5636 2053300 2053300 -2121.0437 97735.508 1.2421794 302.85521 5149.2552 2071.7156 0 0 23607.595 23653.635 -214.38764 -217254.67 -162772.47 8215.0601 2053400 2053400 -1781.3098 97735.508 1.2421794 300.08644 5165.9237 2056.7903 0 0 23852.279 23332.93 -214.38764 -217259.35 -162851.43 8139.956 2053500 2053500 -2219.4661 97735.508 1.2421794 295.77548 5080.5198 2128.2721 0 0 23292.798 23942.293 -214.38764 -217268.43 -162824.55 8023.0196 2053600 2053600 -1179.5241 97735.508 1.2421794 300.094 5021.7667 2059.9113 0 0 23653.167 23589.408 -214.38764 -217262.08 -162937.83 8140.1613 2053700 2053700 -934.15038 97735.508 1.2421794 296.51584 5118.6445 2109.6791 0 0 23799.767 23475.193 -214.38764 -217254.25 -162750.97 8043.1022 2053800 2053800 -2032.7725 97735.508 1.2421794 301.61603 5149.2487 2179.0258 0 0 23771.203 23381.446 -214.38764 -217253.8 -162772.88 8181.4469 2053900 2053900 -1253.1201 97735.508 1.2421794 297.75443 5171.1529 2143.2778 0 0 23928.629 23361.259 -214.38764 -217255.22 -162650.9 8076.6996 2054000 2054000 -1217.4527 97735.508 1.2421794 297.9879 5066.1096 2161.4216 0 0 23666.567 23611.364 -214.38764 -217249.91 -162744.44 8083.0324 2054100 2054100 -1425.4625 97735.508 1.2421794 293.927 5040.846 2059.1272 0 0 23830.028 23503.097 -214.38764 -217268.26 -162835.16 7972.879 2054200 2054200 -2707.0789 97735.508 1.2421794 295.17497 5123.6575 2144.9781 0 0 23452.177 23732.554 -214.38764 -217262.28 -162808.92 8006.7308 2054300 2054300 -2137.7117 97735.508 1.2421794 299.08443 5017.9689 2085.9501 0 0 23389.379 24008.214 -214.38764 -217263.35 -162761.84 8112.7762 2054400 2054400 -1480.2608 97735.508 1.2421794 299.44253 5027.59 2115.3426 0 0 23752.283 23679.097 -214.38764 -217258.36 -162684.04 8122.4899 2054500 2054500 -1184.1713 97735.508 1.2421794 296.82759 5092.3762 2153.6346 0 0 23793.534 23631.736 -214.38764 -217255.4 -162584.12 8051.5588 2054600 2054600 -1502.8037 97735.508 1.2421794 299.10993 5086.1749 2088.4971 0 0 23791.942 23620.17 -214.38764 -217247.36 -162660.57 8113.4679 2054700 2054700 -1810.9757 97735.508 1.2421794 293.98309 5108.0248 2134.4012 0 0 23648.143 23718.31 -214.38764 -217261.5 -162652.63 7974.4005 2054800 2054800 -2409.2892 97735.508 1.2421794 296.66673 5084.7092 2021.9016 0 0 23598.163 23775.609 -214.38764 -217258.61 -162778.23 8047.1953 2054900 2054900 -1732.7547 97735.508 1.2421794 300.34152 5041.1392 2091.5587 0 0 23548.595 23841.183 -214.38764 -217239.07 -162716.59 8146.8752 2055000 2055000 -2404.7136 97735.508 1.2421794 302.63136 5139.0888 2147.4932 0 0 23565.707 23654.929 -214.38764 -217260.6 -162753.38 8208.9881 2055100 2055100 -2697.2638 97735.508 1.2421794 298.00938 5159.9799 2109.2692 0 0 23468.175 23812.298 -214.38764 -217230.95 -162681.23 8083.6152 2055200 2055200 -1652.689 97735.508 1.2421794 295.931 5087.7785 2015.0788 0 0 23627.924 23800.087 -214.38764 -217244.25 -162713.38 8027.2383 2055300 2055300 -1502.7235 97735.508 1.2421794 297.21913 4995.5736 2097.5787 0 0 23695.264 23622.318 -214.38764 -217252.66 -162841.93 8062.1793 2055400 2055400 -594.13394 97735.508 1.2421794 297.62646 4958.5305 2118.054 0 0 23821.495 23425.798 -214.38764 -217243.94 -162920.06 8073.2282 2055500 2055500 -2522.4981 97735.508 1.2421794 297.01068 5159.9173 2117.9491 0 0 23450.717 23745.531 -214.38764 -217247.32 -162773.2 8056.525 2055600 2055600 -2040.0498 97735.508 1.2421794 302.96995 5134.2418 2061.0672 0 0 23601.393 23677.331 -214.38764 -217258.35 -162784.32 8218.1725 ERROR on proc 5: Angle atoms 3374 3372 3373 missing on proc 5 at step 2055639 (../ntopo_angle_all.cpp:64) Last command: run 200000 ***** Error running LAMMPS parallel with Intel MPI #!/bin/bash cd "/home/medea/MD/TaskServer/Tasks/localhost-32000-task00675" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64:/home/medea/MD/Linux-x86_64:$LD_LIBRARY_PATH" export PLUMED_KERNEL="/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/libplumedKernel.so" "/home/medea/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -np 8 "/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/LAMMPS" -in input.dat application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 *****