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 9.5 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 (49.10328 49.10328 55.645058) 4 by 2 by 4 MPI processor grid reading atoms ... 13126 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 8212 bonds reading angles ... 4282 angles reading impropers ... 176 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 = 0.057 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 13126 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 13 14 15 16 17 18 19 20 10 atoms in group subset_Na group subset_Na id 21 22 23 24 25 26 27 28 29 30 20 atoms in group subset_Na group subset_Na id 31 32 33 34 35 36 37 38 39 40 30 atoms in group subset_Na group subset_Na id 41 42 43 44 45 46 47 48 49 50 40 atoms in group subset_Na group subset_Na id 51 52 53 54 55 56 57 58 59 60 50 atoms in group subset_Na group subset_Na id 61 62 63 64 65 66 67 68 69 70 60 atoms in group subset_Na group subset_Na id 71 72 73 74 75 76 77 78 79 80 70 atoms in group subset_Na group subset_Na id 81 82 83 84 85 86 87 88 89 90 80 atoms in group subset_Na group subset_K id 91 92 93 94 95 96 97 98 99 100 10 atoms in group subset_K group subset_K id 101 102 103 104 105 106 107 108 109 110 20 atoms in group subset_K group subset_K id 111 112 113 114 115 116 117 118 119 120 30 atoms in group subset_K group subset_K id 121 122 123 124 125 126 127 128 129 130 40 atoms in group subset_K group subset_K id 131 132 133 134 135 136 137 138 139 140 50 atoms in group subset_K group subset_K id 141 142 143 144 145 146 56 atoms in group subset_K group subset_Mg id 147 148 149 150 151 152 153 154 155 156 10 atoms in group subset_Mg group subset_Mg id 157 158 159 160 161 162 163 164 165 166 20 atoms in group subset_Mg group subset_Mg id 167 168 169 170 171 172 173 174 175 176 30 atoms in group subset_Mg group subset_Mg id 177 178 179 180 181 182 183 184 185 186 40 atoms in group subset_Mg group subset_Mg id 187 188 189 190 191 192 193 194 195 196 50 atoms in group subset_Mg group subset_Mg id 197 198 199 200 201 202 203 204 205 206 60 atoms in group subset_Mg group subset_Mg id 207 208 209 210 211 212 213 214 215 216 70 atoms in group subset_Mg group subset_Mg id 217 218 219 220 221 222 223 224 225 226 80 atoms in group subset_Mg group subset_Mg id 227 228 229 230 231 232 233 234 235 236 90 atoms in group subset_Mg group subset_Mg id 237 238 239 240 241 242 243 244 245 246 100 atoms in group subset_Mg group subset_Mg id 247 248 249 250 251 252 253 254 255 256 110 atoms in group subset_Mg group subset_Mg id 257 258 259 260 261 262 263 264 265 266 120 atoms in group subset_Mg group subset_Mg id 267 268 269 270 271 272 273 274 275 276 130 atoms in group subset_Mg group subset_Mg id 277 278 279 280 281 282 283 284 285 286 140 atoms in group subset_Mg group subset_Mg id 287 288 289 290 291 292 293 294 295 296 150 atoms in group subset_Mg group subset_Mg id 297 298 299 300 301 302 303 304 305 306 160 atoms in group subset_Mg group subset_Mg id 307 308 309 310 311 312 313 314 315 316 170 atoms in group subset_Mg group subset_Mg id 317 318 319 320 321 322 323 324 325 326 180 atoms in group subset_Mg group subset_Mg id 327 328 329 330 331 332 333 334 335 336 190 atoms in group subset_Mg group subset_Mg id 337 338 339 340 341 342 343 344 345 346 200 atoms in group subset_Mg group subset_Mg id 347 348 349 350 351 352 353 354 355 356 210 atoms in group subset_Mg group subset_Mg id 357 358 359 360 361 362 216 atoms in group subset_Mg group subset_Cl id 363 364 365 366 367 368 369 370 371 372 10 atoms in group subset_Cl group subset_Cl id 373 374 375 376 377 378 379 380 381 382 20 atoms in group subset_Cl group subset_Cl id 383 384 385 386 387 388 389 390 391 392 30 atoms in group subset_Cl group subset_Cl id 393 394 395 396 397 398 399 400 401 402 40 atoms in group subset_Cl group subset_Cl id 403 404 405 406 407 408 409 410 411 412 50 atoms in group subset_Cl group subset_Cl id 413 414 415 416 417 418 419 420 421 422 60 atoms in group subset_Cl group subset_Cl id 423 424 425 426 427 428 429 430 431 432 70 atoms in group subset_Cl group subset_Cl id 433 434 435 436 437 438 439 440 441 442 80 atoms in group subset_Cl group subset_Cl id 443 444 445 446 447 448 449 450 451 452 90 atoms in group subset_Cl group subset_Cl id 453 454 455 456 457 458 459 460 461 462 100 atoms in group subset_Cl group subset_Cl id 463 464 465 466 467 468 469 470 471 472 110 atoms in group subset_Cl group subset_Cl id 473 474 475 476 477 478 479 480 481 482 120 atoms in group subset_Cl group subset_Cl id 483 484 485 486 487 488 489 490 491 492 130 atoms in group subset_Cl group subset_Cl id 493 494 495 496 497 498 499 500 501 502 140 atoms in group subset_Cl group subset_Cl id 503 504 505 506 507 508 509 510 511 512 150 atoms in group subset_Cl group subset_Cl id 513 514 515 516 517 518 519 520 521 522 160 atoms in group subset_Cl group subset_Cl id 523 524 525 526 527 528 529 530 531 532 170 atoms in group subset_Cl group subset_Cl id 533 534 535 536 537 538 539 540 541 542 180 atoms in group subset_Cl group subset_Cl id 543 544 545 546 547 548 549 550 551 552 190 atoms in group subset_Cl group subset_Cl id 553 554 555 556 557 558 559 560 561 562 200 atoms in group subset_Cl group subset_Cl id 563 564 565 566 567 568 569 570 571 572 210 atoms in group subset_Cl group subset_Cl id 573 574 575 576 577 578 579 580 581 582 220 atoms in group subset_Cl group subset_Cl id 583 584 585 586 587 588 589 590 591 592 230 atoms in group subset_Cl group subset_Cl id 593 594 595 596 597 598 599 600 601 602 240 atoms in group subset_Cl group subset_Cl id 603 604 605 606 607 608 609 610 611 612 250 atoms in group subset_Cl group subset_Cl id 613 614 615 616 617 618 619 620 621 622 260 atoms in group subset_Cl group subset_Cl id 623 624 625 626 627 628 629 630 631 632 270 atoms in group subset_Cl group subset_Cl id 633 634 635 636 637 638 639 640 641 642 280 atoms in group subset_Cl group subset_Cl id 643 644 645 646 647 648 649 650 651 652 290 atoms in group subset_Cl group subset_Cl id 653 654 655 656 657 658 659 660 661 662 300 atoms in group subset_Cl group subset_Cl id 663 664 665 666 667 668 669 670 671 672 310 atoms in group subset_Cl group subset_Cl id 673 674 675 676 677 678 679 680 681 682 320 atoms in group subset_Cl group subset_Cl id 683 684 685 686 687 688 689 690 691 692 330 atoms in group subset_Cl group subset_Cl id 693 694 695 696 697 698 699 700 701 702 340 atoms in group subset_Cl group subset_Cl id 703 704 705 706 707 708 709 710 711 712 350 atoms in group subset_Cl group subset_Cl id 713 714 715 716 717 718 719 720 721 722 360 atoms in group subset_Cl group subset_Cl id 723 724 725 726 727 728 729 730 731 732 370 atoms in group subset_Cl group subset_Cl id 733 734 735 736 737 738 739 740 741 742 380 atoms in group subset_Cl group subset_Cl id 743 744 745 746 747 748 749 750 751 752 390 atoms in group subset_Cl group subset_Cl id 753 754 755 756 757 758 759 760 761 762 400 atoms in group subset_Cl group subset_Cl id 763 764 765 766 767 768 769 770 771 772 410 atoms in group subset_Cl group subset_Cl id 773 774 775 776 777 778 779 780 781 782 420 atoms in group subset_Cl group subset_Cl id 783 784 785 786 787 788 789 790 791 792 430 atoms in group subset_Cl group subset_Cl id 793 794 795 796 797 798 799 800 801 802 440 atoms in group subset_Cl group subset_Cl id 803 804 805 806 807 808 809 810 811 812 450 atoms in group subset_Cl group subset_Cl id 813 814 815 816 817 818 819 820 821 822 460 atoms in group subset_Cl group subset_Cl id 823 824 825 826 827 828 829 830 831 832 470 atoms in group subset_Cl group subset_Cl id 833 834 835 836 837 838 839 840 841 842 480 atoms in group subset_Cl group subset_Cl id 843 844 845 846 847 848 849 850 851 852 490 atoms in group subset_Cl group subset_O(SO4) id 854 855 856 857 859 860 861 862 864 865 10 atoms in group subset_O(SO4) group subset_O(SO4) id 866 867 869 870 871 872 874 875 876 877 20 atoms in group subset_O(SO4) group subset_O(SO4) id 879 880 881 882 884 885 886 887 889 890 30 atoms in group subset_O(SO4) group subset_O(SO4) id 891 892 894 895 896 897 899 900 901 902 40 atoms in group subset_O(SO4) group subset_O(SO4) id 904 905 906 907 909 910 911 912 914 915 50 atoms in group subset_O(SO4) group subset_O(SO4) id 916 917 919 920 921 922 924 925 926 927 60 atoms in group subset_O(SO4) group subset_O(SO4) id 929 930 931 932 934 935 936 937 939 940 70 atoms in group subset_O(SO4) group subset_O(SO4) id 941 942 944 945 946 947 949 950 951 952 80 atoms in group subset_O(SO4) group subset_O(SO4) id 954 955 956 957 959 960 961 962 964 965 90 atoms in group subset_O(SO4) group subset_O(SO4) id 966 967 969 970 971 972 974 975 976 977 100 atoms in group subset_O(SO4) group subset_O(SO4) id 979 980 981 982 984 985 986 987 989 990 110 atoms in group subset_O(SO4) group subset_O(SO4) id 991 992 994 995 996 997 999 1000 1001 1002 120 atoms in group subset_O(SO4) group subset_O(SO4) id 1004 1005 1006 1007 1009 1010 1011 1012 1014 1015 130 atoms in group subset_O(SO4) group subset_O(SO4) id 1016 1017 1019 1020 1021 1022 1024 1025 1026 1027 140 atoms in group subset_O(SO4) group subset_O(SO4) id 1029 1030 1031 1032 1034 1035 1036 1037 1039 1040 150 atoms in group subset_O(SO4) group subset_O(SO4) id 1041 1042 1044 1045 1046 1047 1049 1050 1051 1052 160 atoms in group subset_O(SO4) group subset_O(SO4) id 1054 1055 1056 1057 1059 1060 1061 1062 1064 1065 170 atoms in group subset_O(SO4) group subset_O(SO4) id 1066 1067 1069 1070 1071 1072 176 atoms in group subset_O(SO4) group subset_S(SO4) id 853 858 863 868 873 878 883 888 893 898 10 atoms in group subset_S(SO4) group subset_S(SO4) id 903 908 913 918 923 928 933 938 943 948 20 atoms in group subset_S(SO4) group subset_S(SO4) id 953 958 963 968 973 978 983 988 993 998 30 atoms in group subset_S(SO4) group subset_S(SO4) id 1003 1008 1013 1018 1023 1028 1033 1038 1043 1048 40 atoms in group subset_S(SO4) group subset_S(SO4) id 1053 1058 1063 1068 44 atoms in group subset_S(SO4) group subset_O(H2O) id 1073 1076 1079 1082 1085 1088 1091 1094 1097 1100 10 atoms in group subset_O(H2O) group subset_O(H2O) id 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 20 atoms in group subset_O(H2O) group subset_O(H2O) id 1133 1136 1139 1142 1145 1148 1151 1154 1157 1160 30 atoms in group subset_O(H2O) group subset_O(H2O) id 1163 1166 1169 1172 1175 1178 1181 1184 1187 1190 40 atoms in group subset_O(H2O) group subset_O(H2O) id 1193 1196 1199 1202 1205 1208 1211 1214 1217 1220 50 atoms in group subset_O(H2O) group subset_O(H2O) id 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 60 atoms in group subset_O(H2O) group subset_O(H2O) id 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 70 atoms in group subset_O(H2O) group subset_O(H2O) id 1283 1286 1289 1292 1295 1298 1301 1304 1307 1310 80 atoms in group subset_O(H2O) group subset_O(H2O) id 1313 1316 1319 1322 1325 1328 1331 1334 1337 1340 90 atoms in group subset_O(H2O) group subset_O(H2O) id 1343 1346 1349 1352 1355 1358 1361 1364 1367 1370 100 atoms in group subset_O(H2O) group subset_O(H2O) id 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 110 atoms in group subset_O(H2O) group subset_O(H2O) id 1403 1406 1409 1412 1415 1418 1421 1424 1427 1430 120 atoms in group subset_O(H2O) group subset_O(H2O) id 1433 1436 1439 1442 1445 1448 1451 1454 1457 1460 130 atoms in group subset_O(H2O) group subset_O(H2O) id 1463 1466 1469 1472 1475 1478 1481 1484 1487 1490 140 atoms in group subset_O(H2O) group subset_O(H2O) id 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 150 atoms in group subset_O(H2O) group subset_O(H2O) id 1523 1526 1529 1532 1535 1538 1541 1544 1547 1550 160 atoms in group subset_O(H2O) group subset_O(H2O) id 1553 1556 1559 1562 1565 1568 1571 1574 1577 1580 170 atoms in group subset_O(H2O) group subset_O(H2O) id 1583 1586 1589 1592 1595 1598 1601 1604 1607 1610 180 atoms in group subset_O(H2O) group subset_O(H2O) id 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 190 atoms in group subset_O(H2O) group subset_O(H2O) id 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 200 atoms in group subset_O(H2O) group subset_O(H2O) id 1673 1676 1679 1682 1685 1688 1691 1694 1697 1700 210 atoms in group subset_O(H2O) group subset_O(H2O) id 1703 1706 1709 1712 1715 1718 1721 1724 1727 1730 220 atoms in group subset_O(H2O) group subset_O(H2O) id 1733 1736 1739 1742 1745 1748 1751 1754 1757 1760 230 atoms in group subset_O(H2O) group subset_O(H2O) id 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 240 atoms in group subset_O(H2O) group subset_O(H2O) id 1793 1796 1799 1802 1805 1808 1811 1814 1817 1820 250 atoms in group subset_O(H2O) group subset_O(H2O) id 1823 1826 1829 1832 1835 1838 1841 1844 1847 1850 260 atoms in group subset_O(H2O) group subset_O(H2O) id 1853 1856 1859 1862 1865 1868 1871 1874 1877 1880 270 atoms in group subset_O(H2O) group subset_O(H2O) id 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 280 atoms in group subset_O(H2O) group subset_O(H2O) id 1913 1916 1919 1922 1925 1928 1931 1934 1937 1940 290 atoms in group subset_O(H2O) group subset_O(H2O) id 1943 1946 1949 1952 1955 1958 1961 1964 1967 1970 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1973 1976 1979 1982 1985 1988 1991 1994 1997 2000 310 atoms in group subset_O(H2O) group subset_O(H2O) id 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 320 atoms in group subset_O(H2O) group subset_O(H2O) id 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 330 atoms in group subset_O(H2O) group subset_O(H2O) id 2063 2066 2069 2072 2075 2078 2081 2084 2087 2090 340 atoms in group subset_O(H2O) group subset_O(H2O) id 2093 2096 2099 2102 2105 2108 2111 2114 2117 2120 350 atoms in group subset_O(H2O) group subset_O(H2O) id 2123 2126 2129 2132 2135 2138 2141 2144 2147 2150 360 atoms in group subset_O(H2O) group subset_O(H2O) id 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 370 atoms in group subset_O(H2O) group subset_O(H2O) id 2183 2186 2189 2192 2195 2198 2201 2204 2207 2210 380 atoms in group subset_O(H2O) group subset_O(H2O) id 2213 2216 2219 2222 2225 2228 2231 2234 2237 2240 390 atoms in group subset_O(H2O) group subset_O(H2O) id 2243 2246 2249 2252 2255 2258 2261 2264 2267 2270 400 atoms in group subset_O(H2O) group subset_O(H2O) id 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 410 atoms in group subset_O(H2O) group subset_O(H2O) id 2303 2306 2309 2312 2315 2318 2321 2324 2327 2330 420 atoms in group subset_O(H2O) group subset_O(H2O) id 2333 2336 2339 2342 2345 2348 2351 2354 2357 2360 430 atoms in group subset_O(H2O) group subset_O(H2O) id 2363 2366 2369 2372 2375 2378 2381 2384 2387 2390 440 atoms in group subset_O(H2O) group subset_O(H2O) id 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 450 atoms in group subset_O(H2O) group subset_O(H2O) id 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 460 atoms in group subset_O(H2O) group subset_O(H2O) id 2453 2456 2459 2462 2465 2468 2471 2474 2477 2480 470 atoms in group subset_O(H2O) group subset_O(H2O) id 2483 2486 2489 2492 2495 2498 2501 2504 2507 2510 480 atoms in group subset_O(H2O) group subset_O(H2O) id 2513 2516 2519 2522 2525 2528 2531 2534 2537 2540 490 atoms in group subset_O(H2O) group subset_O(H2O) id 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 500 atoms in group subset_O(H2O) group subset_O(H2O) id 2573 2576 2579 2582 2585 2588 2591 2594 2597 2600 510 atoms in group subset_O(H2O) group subset_O(H2O) id 2603 2606 2609 2612 2615 2618 2621 2624 2627 2630 520 atoms in group subset_O(H2O) group subset_O(H2O) id 2633 2636 2639 2642 2645 2648 2651 2654 2657 2660 530 atoms in group subset_O(H2O) group subset_O(H2O) id 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 540 atoms in group subset_O(H2O) group subset_O(H2O) id 2693 2696 2699 2702 2705 2708 2711 2714 2717 2720 550 atoms in group subset_O(H2O) group subset_O(H2O) id 2723 2726 2729 2732 2735 2738 2741 2744 2747 2750 560 atoms in group subset_O(H2O) group subset_O(H2O) id 2753 2756 2759 2762 2765 2768 2771 2774 2777 2780 570 atoms in group subset_O(H2O) group subset_O(H2O) id 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 580 atoms in group subset_O(H2O) group subset_O(H2O) id 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 590 atoms in group subset_O(H2O) group subset_O(H2O) id 2843 2846 2849 2852 2855 2858 2861 2864 2867 2870 600 atoms in group subset_O(H2O) group subset_O(H2O) id 2873 2876 2879 2882 2885 2888 2891 2894 2897 2900 610 atoms in group subset_O(H2O) group subset_O(H2O) id 2903 2906 2909 2912 2915 2918 2921 2924 2927 2930 620 atoms in group subset_O(H2O) group subset_O(H2O) id 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2963 2966 2969 2972 2975 2978 2981 2984 2987 2990 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2993 2996 2999 3002 3005 3008 3011 3014 3017 3020 650 atoms in group subset_O(H2O) group subset_O(H2O) id 3023 3026 3029 3032 3035 3038 3041 3044 3047 3050 660 atoms in group subset_O(H2O) group subset_O(H2O) id 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 670 atoms in group subset_O(H2O) group subset_O(H2O) id 3083 3086 3089 3092 3095 3098 3101 3104 3107 3110 680 atoms in group subset_O(H2O) group subset_O(H2O) id 3113 3116 3119 3122 3125 3128 3131 3134 3137 3140 690 atoms in group subset_O(H2O) group subset_O(H2O) id 3143 3146 3149 3152 3155 3158 3161 3164 3167 3170 700 atoms in group subset_O(H2O) group subset_O(H2O) id 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 710 atoms in group subset_O(H2O) group subset_O(H2O) id 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 720 atoms in group subset_O(H2O) group subset_O(H2O) id 3233 3236 3239 3242 3245 3248 3251 3254 3257 3260 730 atoms in group subset_O(H2O) group subset_O(H2O) id 3263 3266 3269 3272 3275 3278 3281 3284 3287 3290 740 atoms in group subset_O(H2O) group subset_O(H2O) id 3293 3296 3299 3302 3305 3308 3311 3314 3317 3320 750 atoms in group subset_O(H2O) group subset_O(H2O) id 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 760 atoms in group subset_O(H2O) group subset_O(H2O) id 3353 3356 3359 3362 3365 3368 3371 3374 3377 3380 770 atoms in group subset_O(H2O) group subset_O(H2O) id 3383 3386 3389 3392 3395 3398 3401 3404 3407 3410 780 atoms in group subset_O(H2O) group subset_O(H2O) id 3413 3416 3419 3422 3425 3428 3431 3434 3437 3440 790 atoms in group subset_O(H2O) group subset_O(H2O) id 3443 3446 3449 3452 3455 3458 3461 3464 3467 3470 800 atoms in group subset_O(H2O) group subset_O(H2O) id 3473 3476 3479 3482 3485 3488 3491 3494 3497 3500 810 atoms in group subset_O(H2O) group subset_O(H2O) id 3503 3506 3509 3512 3515 3518 3521 3524 3527 3530 820 atoms in group subset_O(H2O) group subset_O(H2O) id 3533 3536 3539 3542 3545 3548 3551 3554 3557 3560 830 atoms in group subset_O(H2O) group subset_O(H2O) id 3563 3566 3569 3572 3575 3578 3581 3584 3587 3590 840 atoms in group subset_O(H2O) group subset_O(H2O) id 3593 3596 3599 3602 3605 3608 3611 3614 3617 3620 850 atoms in group subset_O(H2O) group subset_O(H2O) id 3623 3626 3629 3632 3635 3638 3641 3644 3647 3650 860 atoms in group subset_O(H2O) group subset_O(H2O) id 3653 3656 3659 3662 3665 3668 3671 3674 3677 3680 870 atoms in group subset_O(H2O) group subset_O(H2O) id 3683 3686 3689 3692 3695 3698 3701 3704 3707 3710 880 atoms in group subset_O(H2O) group subset_O(H2O) id 3713 3716 3719 3722 3725 3728 3731 3734 3737 3740 890 atoms in group subset_O(H2O) group subset_O(H2O) id 3743 3746 3749 3752 3755 3758 3761 3764 3767 3770 900 atoms in group subset_O(H2O) group subset_O(H2O) id 3773 3776 3779 3782 3785 3788 3791 3794 3797 3800 910 atoms in group subset_O(H2O) group subset_O(H2O) id 3803 3806 3809 3812 3815 3818 3821 3824 3827 3830 920 atoms in group subset_O(H2O) group subset_O(H2O) id 3833 3836 3839 3842 3845 3848 3851 3854 3857 3860 930 atoms in group subset_O(H2O) group subset_O(H2O) id 3863 3866 3869 3872 3875 3878 3881 3884 3887 3890 940 atoms in group subset_O(H2O) group subset_O(H2O) id 3893 3896 3899 3902 3905 3908 3911 3914 3917 3920 950 atoms in group subset_O(H2O) group subset_O(H2O) id 3923 3926 3929 3932 3935 3938 3941 3944 3947 3950 960 atoms in group subset_O(H2O) group subset_O(H2O) id 3953 3956 3959 3962 3965 3968 3971 3974 3977 3980 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3983 3986 3989 3992 3995 3998 4001 4004 4007 4010 980 atoms in group subset_O(H2O) group subset_O(H2O) id 4013 4016 4019 4022 4025 4028 4031 4034 4037 4040 990 atoms in group subset_O(H2O) group subset_O(H2O) id 4043 4046 4049 4052 4055 4058 4061 4064 4067 4070 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 4073 4076 4079 4082 4085 4088 4091 4094 4097 4100 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 4103 4106 4109 4112 4115 4118 4121 4124 4127 4130 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 4133 4136 4139 4142 4145 4148 4151 4154 4157 4160 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 4163 4166 4169 4172 4175 4178 4181 4184 4187 4190 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 4193 4196 4199 4202 4205 4208 4211 4214 4217 4220 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 4223 4226 4229 4232 4235 4238 4241 4244 4247 4250 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 4253 4256 4259 4262 4265 4268 4271 4274 4277 4280 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 4283 4286 4289 4292 4295 4298 4301 4304 4307 4310 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 4313 4316 4319 4322 4325 4328 4331 4334 4337 4340 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 4343 4346 4349 4352 4355 4358 4361 4364 4367 4370 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 4373 4376 4379 4382 4385 4388 4391 4394 4397 4400 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 4403 4406 4409 4412 4415 4418 4421 4424 4427 4430 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 4433 4436 4439 4442 4445 4448 4451 4454 4457 4460 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 4463 4466 4469 4472 4475 4478 4481 4484 4487 4490 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 4493 4496 4499 4502 4505 4508 4511 4514 4517 4520 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 4523 4526 4529 4532 4535 4538 4541 4544 4547 4550 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 4553 4556 4559 4562 4565 4568 4571 4574 4577 4580 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 4583 4586 4589 4592 4595 4598 4601 4604 4607 4610 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 4613 4616 4619 4622 4625 4628 4631 4634 4637 4640 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 4643 4646 4649 4652 4655 4658 4661 4664 4667 4670 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 4673 4676 4679 4682 4685 4688 4691 4694 4697 4700 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 4703 4706 4709 4712 4715 4718 4721 4724 4727 4730 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 4733 4736 4739 4742 4745 4748 4751 4754 4757 4760 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 4763 4766 4769 4772 4775 4778 4781 4784 4787 4790 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 4793 4796 4799 4802 4805 4808 4811 4814 4817 4820 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 4823 4826 4829 4832 4835 4838 4841 4844 4847 4850 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 4853 4856 4859 4862 4865 4868 4871 4874 4877 4880 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 4883 4886 4889 4892 4895 4898 4901 4904 4907 4910 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 4913 4916 4919 4922 4925 4928 4931 4934 4937 4940 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 4943 4946 4949 4952 4955 4958 4961 4964 4967 4970 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4973 4976 4979 4982 4985 4988 4991 4994 4997 5000 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 5003 5006 5009 5012 5015 5018 5021 5024 5027 5030 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 5033 5036 5039 5042 5045 5048 5051 5054 5057 5060 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 5063 5066 5069 5072 5075 5078 5081 5084 5087 5090 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 5093 5096 5099 5102 5105 5108 5111 5114 5117 5120 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 5123 5126 5129 5132 5135 5138 5141 5144 5147 5150 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 5153 5156 5159 5162 5165 5168 5171 5174 5177 5180 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 5183 5186 5189 5192 5195 5198 5201 5204 5207 5210 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 5213 5216 5219 5222 5225 5228 5231 5234 5237 5240 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 5243 5246 5249 5252 5255 5258 5261 5264 5267 5270 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 5273 5276 5279 5282 5285 5288 5291 5294 5297 5300 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 5303 5306 5309 5312 5315 5318 5321 5324 5327 5330 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 5333 5336 5339 5342 5345 5348 5351 5354 5357 5360 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 5363 5366 5369 5372 5375 5378 5381 5384 5387 5390 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 5393 5396 5399 5402 5405 5408 5411 5414 5417 5420 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 5423 5426 5429 5432 5435 5438 5441 5444 5447 5450 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 5453 5456 5459 5462 5465 5468 5471 5474 5477 5480 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 5483 5486 5489 5492 5495 5498 5501 5504 5507 5510 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 5513 5516 5519 5522 5525 5528 5531 5534 5537 5540 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 5543 5546 5549 5552 5555 5558 5561 5564 5567 5570 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 5573 5576 5579 5582 5585 5588 5591 5594 5597 5600 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 5603 5606 5609 5612 5615 5618 5621 5624 5627 5630 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 5633 5636 5639 5642 5645 5648 5651 5654 5657 5660 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 5663 5666 5669 5672 5675 5678 5681 5684 5687 5690 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 5693 5696 5699 5702 5705 5708 5711 5714 5717 5720 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 5723 5726 5729 5732 5735 5738 5741 5744 5747 5750 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 5753 5756 5759 5762 5765 5768 5771 5774 5777 5780 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 5783 5786 5789 5792 5795 5798 5801 5804 5807 5810 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 5813 5816 5819 5822 5825 5828 5831 5834 5837 5840 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 5843 5846 5849 5852 5855 5858 5861 5864 5867 5870 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 5873 5876 5879 5882 5885 5888 5891 5894 5897 5900 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 5903 5906 5909 5912 5915 5918 5921 5924 5927 5930 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 5933 5936 5939 5942 5945 5948 5951 5954 5957 5960 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5963 5966 5969 5972 5975 5978 5981 5984 5987 5990 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5993 5996 5999 6002 6005 6008 6011 6014 6017 6020 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 6023 6026 6029 6032 6035 6038 6041 6044 6047 6050 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 6053 6056 6059 6062 6065 6068 6071 6074 6077 6080 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 6083 6086 6089 6092 6095 6098 6101 6104 6107 6110 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 6113 6116 6119 6122 6125 6128 6131 6134 6137 6140 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 6143 6146 6149 6152 6155 6158 6161 6164 6167 6170 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 6173 6176 6179 6182 6185 6188 6191 6194 6197 6200 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 6203 6206 6209 6212 6215 6218 6221 6224 6227 6230 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 6233 6236 6239 6242 6245 6248 6251 6254 6257 6260 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 6263 6266 6269 6272 6275 6278 6281 6284 6287 6290 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 6293 6296 6299 6302 6305 6308 6311 6314 6317 6320 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 6323 6326 6329 6332 6335 6338 6341 6344 6347 6350 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 6353 6356 6359 6362 6365 6368 6371 6374 6377 6380 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 6383 6386 6389 6392 6395 6398 6401 6404 6407 6410 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 6413 6416 6419 6422 6425 6428 6431 6434 6437 6440 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 6443 6446 6449 6452 6455 6458 6461 6464 6467 6470 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 6473 6476 6479 6482 6485 6488 6491 6494 6497 6500 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 6503 6506 6509 6512 6515 6518 6521 6524 6527 6530 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 6533 6536 6539 6542 6545 6548 6551 6554 6557 6560 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 6563 6566 6569 6572 6575 6578 6581 6584 6587 6590 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 6593 6596 6599 6602 6605 6608 6611 6614 6617 6620 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 6623 6626 6629 6632 6635 6638 6641 6644 6647 6650 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 6653 6656 6659 6662 6665 6668 6671 6674 6677 6680 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 6683 6686 6689 6692 6695 6698 6701 6704 6707 6710 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 6713 6716 6719 6722 6725 6728 6731 6734 6737 6740 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 6743 6746 6749 6752 6755 6758 6761 6764 6767 6770 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 6773 6776 6779 6782 6785 6788 6791 6794 6797 6800 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 6803 6806 6809 6812 6815 6818 6821 6824 6827 6830 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 6833 6836 6839 6842 6845 6848 6851 6854 6857 6860 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 6863 6866 6869 6872 6875 6878 6881 6884 6887 6890 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 6893 6896 6899 6902 6905 6908 6911 6914 6917 6920 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 6923 6926 6929 6932 6935 6938 6941 6944 6947 6950 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 6953 6956 6959 6962 6965 6968 6971 6974 6977 6980 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 6983 6986 6989 6992 6995 6998 7001 7004 7007 7010 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 7013 7016 7019 7022 7025 7028 7031 7034 7037 7040 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 7043 7046 7049 7052 7055 7058 7061 7064 7067 7070 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 7073 7076 7079 7082 7085 7088 7091 7094 7097 7100 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 7103 7106 7109 7112 7115 7118 7121 7124 7127 7130 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 7133 7136 7139 7142 7145 7148 7151 7154 7157 7160 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 7163 7166 7169 7172 7175 7178 7181 7184 7187 7190 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 7193 7196 7199 7202 7205 7208 7211 7214 7217 7220 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 7223 7226 7229 7232 7235 7238 7241 7244 7247 7250 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 7253 7256 7259 7262 7265 7268 7271 7274 7277 7280 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 7283 7286 7289 7292 7295 7298 7301 7304 7307 7310 2080 atoms in group subset_O(H2O) group subset_O(H2O) id 7313 7316 7319 7322 7325 7328 7331 7334 7337 7340 2090 atoms in group subset_O(H2O) group subset_O(H2O) id 7343 7346 7349 7352 7355 7358 7361 7364 7367 7370 2100 atoms in group subset_O(H2O) group subset_O(H2O) id 7373 7376 7379 7382 7385 7388 7391 7394 7397 7400 2110 atoms in group subset_O(H2O) group subset_O(H2O) id 7403 7406 7409 7412 7415 7418 7421 7424 7427 7430 2120 atoms in group subset_O(H2O) group subset_O(H2O) id 7433 7436 7439 7442 7445 7448 7451 7454 7457 7460 2130 atoms in group subset_O(H2O) group subset_O(H2O) id 7463 7466 7469 7472 7475 7478 7481 7484 7487 7490 2140 atoms in group subset_O(H2O) group subset_O(H2O) id 7493 7496 7499 7502 7505 7508 7511 7514 7517 7520 2150 atoms in group subset_O(H2O) group subset_O(H2O) id 7523 7526 7529 7532 7535 7538 7541 7544 7547 7550 2160 atoms in group subset_O(H2O) group subset_O(H2O) id 7553 7556 7559 7562 7565 7568 7571 7574 7577 7580 2170 atoms in group subset_O(H2O) group subset_O(H2O) id 7583 7586 7589 7592 7595 7598 7601 7604 7607 7610 2180 atoms in group subset_O(H2O) group subset_O(H2O) id 7613 7616 7619 7622 7625 7628 7631 7634 7637 7640 2190 atoms in group subset_O(H2O) group subset_O(H2O) id 7643 7646 7649 7652 7655 7658 7661 7664 7667 7670 2200 atoms in group subset_O(H2O) group subset_O(H2O) id 7673 7676 7679 7682 7685 7688 7691 7694 7697 7700 2210 atoms in group subset_O(H2O) group subset_O(H2O) id 7703 7706 7709 7712 7715 7718 7721 7724 7727 7730 2220 atoms in group subset_O(H2O) group subset_O(H2O) id 7733 7736 7739 7742 7745 7748 7751 7754 7757 7760 2230 atoms in group subset_O(H2O) group subset_O(H2O) id 7763 7766 7769 7772 7775 7778 7781 7784 7787 7790 2240 atoms in group subset_O(H2O) group subset_O(H2O) id 7793 7796 7799 7802 7805 7808 7811 7814 7817 7820 2250 atoms in group subset_O(H2O) group subset_O(H2O) id 7823 7826 7829 7832 7835 7838 7841 7844 7847 7850 2260 atoms in group subset_O(H2O) group subset_O(H2O) id 7853 7856 7859 7862 7865 7868 7871 7874 7877 7880 2270 atoms in group subset_O(H2O) group subset_O(H2O) id 7883 7886 7889 7892 7895 7898 7901 7904 7907 7910 2280 atoms in group subset_O(H2O) group subset_O(H2O) id 7913 7916 7919 7922 7925 7928 7931 7934 7937 7940 2290 atoms in group subset_O(H2O) group subset_O(H2O) id 7943 7946 7949 7952 7955 7958 7961 7964 7967 7970 2300 atoms in group subset_O(H2O) group subset_O(H2O) id 7973 7976 7979 7982 7985 7988 7991 7994 7997 8000 2310 atoms in group subset_O(H2O) group subset_O(H2O) id 8003 8006 8009 8012 8015 8018 8021 8024 8027 8030 2320 atoms in group subset_O(H2O) group subset_O(H2O) id 8033 8036 8039 8042 8045 8048 8051 8054 8057 8060 2330 atoms in group subset_O(H2O) group subset_O(H2O) id 8063 8066 8069 8072 8075 8078 8081 8084 8087 8090 2340 atoms in group subset_O(H2O) group subset_O(H2O) id 8093 8096 8099 8102 8105 8108 8111 8114 8117 8120 2350 atoms in group subset_O(H2O) group subset_O(H2O) id 8123 8126 8129 8132 8135 8138 8141 8144 8147 8150 2360 atoms in group subset_O(H2O) group subset_O(H2O) id 8153 8156 8159 8162 8165 8168 8171 8174 8177 8180 2370 atoms in group subset_O(H2O) group subset_O(H2O) id 8183 8186 8189 8192 8195 8198 8201 8204 8207 8210 2380 atoms in group subset_O(H2O) group subset_O(H2O) id 8213 8216 8219 8222 8225 8228 8231 8234 8237 8240 2390 atoms in group subset_O(H2O) group subset_O(H2O) id 8243 8246 8249 8252 8255 8258 8261 8264 8267 8270 2400 atoms in group subset_O(H2O) group subset_O(H2O) id 8273 8276 8279 8282 8285 8288 8291 8294 8297 8300 2410 atoms in group subset_O(H2O) group subset_O(H2O) id 8303 8306 8309 8312 8315 8318 8321 8324 8327 8330 2420 atoms in group subset_O(H2O) group subset_O(H2O) id 8333 8336 8339 8342 8345 8348 8351 8354 8357 8360 2430 atoms in group subset_O(H2O) group subset_O(H2O) id 8363 8366 8369 8372 8375 8378 8381 8384 8387 8390 2440 atoms in group subset_O(H2O) group subset_O(H2O) id 8393 8396 8399 8402 8405 8408 8411 8414 8417 8420 2450 atoms in group subset_O(H2O) group subset_O(H2O) id 8423 8426 8429 8432 8435 8438 8441 8444 8447 8450 2460 atoms in group subset_O(H2O) group subset_O(H2O) id 8453 8456 8459 8462 8465 8468 8471 8474 8477 8480 2470 atoms in group subset_O(H2O) group subset_O(H2O) id 8483 8486 8489 8492 8495 8498 8501 8504 8507 8510 2480 atoms in group subset_O(H2O) group subset_O(H2O) id 8513 8516 8519 8522 8525 8528 8531 8534 8537 8540 2490 atoms in group subset_O(H2O) group subset_O(H2O) id 8543 8546 8549 8552 8555 8558 8561 8564 8567 8570 2500 atoms in group subset_O(H2O) group subset_O(H2O) id 8573 8576 8579 8582 8585 8588 8591 8594 8597 8600 2510 atoms in group subset_O(H2O) group subset_O(H2O) id 8603 8606 8609 8612 8615 8618 8621 8624 8627 8630 2520 atoms in group subset_O(H2O) group subset_O(H2O) id 8633 8636 8639 8642 8645 8648 8651 8654 8657 8660 2530 atoms in group subset_O(H2O) group subset_O(H2O) id 8663 8666 8669 8672 8675 8678 8681 8684 8687 8690 2540 atoms in group subset_O(H2O) group subset_O(H2O) id 8693 8696 8699 8702 8705 8708 8711 8714 8717 8720 2550 atoms in group subset_O(H2O) group subset_O(H2O) id 8723 8726 8729 8732 8735 8738 8741 8744 8747 8750 2560 atoms in group subset_O(H2O) group subset_O(H2O) id 8753 8756 8759 8762 8765 8768 8771 8774 8777 8780 2570 atoms in group subset_O(H2O) group subset_O(H2O) id 8783 8786 8789 8792 8795 8798 8801 8804 8807 8810 2580 atoms in group subset_O(H2O) group subset_O(H2O) id 8813 8816 8819 8822 8825 8828 8831 8834 8837 8840 2590 atoms in group subset_O(H2O) group subset_O(H2O) id 8843 8846 8849 8852 8855 8858 8861 8864 8867 8870 2600 atoms in group subset_O(H2O) group subset_O(H2O) id 8873 8876 8879 8882 8885 8888 8891 8894 8897 8900 2610 atoms in group subset_O(H2O) group subset_O(H2O) id 8903 8906 8909 8912 8915 8918 8921 8924 8927 8930 2620 atoms in group subset_O(H2O) group subset_O(H2O) id 8933 8936 8939 8942 8945 8948 8951 8954 8957 8960 2630 atoms in group subset_O(H2O) group subset_O(H2O) id 8963 8966 8969 8972 8975 8978 8981 8984 8987 8990 2640 atoms in group subset_O(H2O) group subset_O(H2O) id 8993 8996 8999 9002 9005 9008 9011 9014 9017 9020 2650 atoms in group subset_O(H2O) group subset_O(H2O) id 9023 9026 9029 9032 9035 9038 9041 9044 9047 9050 2660 atoms in group subset_O(H2O) group subset_O(H2O) id 9053 9056 9059 9062 9065 9068 9071 9074 9077 9080 2670 atoms in group subset_O(H2O) group subset_O(H2O) id 9083 9086 9089 9092 9095 9098 9101 9104 9107 9110 2680 atoms in group subset_O(H2O) group subset_O(H2O) id 9113 9116 9119 9122 9125 9128 9131 9134 9137 9140 2690 atoms in group subset_O(H2O) group subset_O(H2O) id 9143 9146 9149 9152 9155 9158 9161 9164 9167 9170 2700 atoms in group subset_O(H2O) group subset_O(H2O) id 9173 9176 9179 9182 9185 9188 9191 9194 9197 9200 2710 atoms in group subset_O(H2O) group subset_O(H2O) id 9203 9206 9209 9212 9215 9218 9221 9224 9227 9230 2720 atoms in group subset_O(H2O) group subset_O(H2O) id 9233 9236 9239 9242 9245 9248 9251 9254 9257 9260 2730 atoms in group subset_O(H2O) group subset_O(H2O) id 9263 9266 9269 9272 9275 9278 9281 9284 9287 9290 2740 atoms in group subset_O(H2O) group subset_O(H2O) id 9293 9296 9299 9302 9305 9308 9311 9314 9317 9320 2750 atoms in group subset_O(H2O) group subset_O(H2O) id 9323 9326 9329 9332 9335 9338 9341 9344 9347 9350 2760 atoms in group subset_O(H2O) group subset_O(H2O) id 9353 9356 9359 9362 9365 9368 9371 9374 9377 9380 2770 atoms in group subset_O(H2O) group subset_O(H2O) id 9383 9386 9389 9392 9395 9398 9401 9404 9407 9410 2780 atoms in group subset_O(H2O) group subset_O(H2O) id 9413 9416 9419 9422 9425 9428 9431 9434 9437 9440 2790 atoms in group subset_O(H2O) group subset_O(H2O) id 9443 9446 9449 9452 9455 9458 9461 9464 9467 9470 2800 atoms in group subset_O(H2O) group subset_O(H2O) id 9473 9476 9479 9482 9485 9488 9491 9494 9497 9500 2810 atoms in group subset_O(H2O) group subset_O(H2O) id 9503 9506 9509 9512 9515 9518 9521 9524 9527 9530 2820 atoms in group subset_O(H2O) group subset_O(H2O) id 9533 9536 9539 9542 9545 9548 9551 9554 9557 9560 2830 atoms in group subset_O(H2O) group subset_O(H2O) id 9563 9566 9569 9572 9575 9578 9581 9584 9587 9590 2840 atoms in group subset_O(H2O) group subset_O(H2O) id 9593 9596 9599 9602 9605 9608 9611 9614 9617 9620 2850 atoms in group subset_O(H2O) group subset_O(H2O) id 9623 9626 9629 9632 9635 9638 9641 9644 9647 9650 2860 atoms in group subset_O(H2O) group subset_O(H2O) id 9653 9656 9659 9662 9665 9668 9671 9674 9677 9680 2870 atoms in group subset_O(H2O) group subset_O(H2O) id 9683 9686 9689 9692 9695 9698 9701 9704 9707 9710 2880 atoms in group subset_O(H2O) group subset_O(H2O) id 9713 9716 9719 9722 9725 9728 9731 9734 9737 9740 2890 atoms in group subset_O(H2O) group subset_O(H2O) id 9743 9746 9749 9752 9755 9758 9761 9764 9767 9770 2900 atoms in group subset_O(H2O) group subset_O(H2O) id 9773 9776 9779 9782 9785 9788 9791 9794 9797 9800 2910 atoms in group subset_O(H2O) group subset_O(H2O) id 9803 9806 9809 9812 9815 9818 9821 9824 9827 9830 2920 atoms in group subset_O(H2O) group subset_O(H2O) id 9833 9836 9839 9842 9845 9848 9851 9854 9857 9860 2930 atoms in group subset_O(H2O) group subset_O(H2O) id 9863 9866 9869 9872 9875 9878 9881 9884 9887 9890 2940 atoms in group subset_O(H2O) group subset_O(H2O) id 9893 9896 9899 9902 9905 9908 9911 9914 9917 9920 2950 atoms in group subset_O(H2O) group subset_O(H2O) id 9923 9926 9929 9932 9935 9938 9941 9944 9947 9950 2960 atoms in group subset_O(H2O) group subset_O(H2O) id 9953 9956 9959 9962 9965 9968 9971 9974 9977 9980 2970 atoms in group subset_O(H2O) group subset_O(H2O) id 9983 9986 9989 9992 9995 9998 10001 10004 10007 10010 2980 atoms in group subset_O(H2O) group subset_O(H2O) id 10013 10016 10019 10022 10025 10028 10031 10034 10037 10040 2990 atoms in group subset_O(H2O) group subset_O(H2O) id 10043 10046 10049 10052 10055 10058 10061 10064 10067 10070 3000 atoms in group subset_O(H2O) group subset_O(H2O) id 10073 10076 10079 10082 10085 10088 10091 10094 10097 10100 3010 atoms in group subset_O(H2O) group subset_O(H2O) id 10103 10106 10109 10112 10115 10118 10121 10124 10127 10130 3020 atoms in group subset_O(H2O) group subset_O(H2O) id 10133 10136 10139 10142 10145 10148 10151 10154 10157 10160 3030 atoms in group subset_O(H2O) group subset_O(H2O) id 10163 10166 10169 10172 10175 10178 10181 10184 10187 10190 3040 atoms in group subset_O(H2O) group subset_O(H2O) id 10193 10196 10199 10202 10205 10208 10211 10214 10217 10220 3050 atoms in group subset_O(H2O) group subset_O(H2O) id 10223 10226 10229 10232 10235 10238 10241 10244 10247 10250 3060 atoms in group subset_O(H2O) group subset_O(H2O) id 10253 10256 10259 10262 10265 10268 10271 10274 10277 10280 3070 atoms in group subset_O(H2O) group subset_O(H2O) id 10283 10286 10289 10292 10295 10298 10301 10304 10307 10310 3080 atoms in group subset_O(H2O) group subset_O(H2O) id 10313 10316 10319 10322 10325 10328 10331 10334 10337 10340 3090 atoms in group subset_O(H2O) group subset_O(H2O) id 10343 10346 10349 10352 10355 10358 10361 10364 10367 10370 3100 atoms in group subset_O(H2O) group subset_O(H2O) id 10373 10376 10379 10382 10385 10388 10391 10394 10397 10400 3110 atoms in group subset_O(H2O) group subset_O(H2O) id 10403 10406 10409 10412 10415 10418 10421 10424 10427 10430 3120 atoms in group subset_O(H2O) group subset_O(H2O) id 10433 10436 10439 10442 10445 10448 10451 10454 10457 10460 3130 atoms in group subset_O(H2O) group subset_O(H2O) id 10463 10466 10469 10472 10475 10478 10481 10484 10487 10490 3140 atoms in group subset_O(H2O) group subset_O(H2O) id 10493 10496 10499 10502 10505 10508 10511 10514 10517 10520 3150 atoms in group subset_O(H2O) group subset_O(H2O) id 10523 10526 10529 10532 10535 10538 10541 10544 10547 10550 3160 atoms in group subset_O(H2O) group subset_O(H2O) id 10553 10556 10559 10562 10565 10568 10571 10574 10577 10580 3170 atoms in group subset_O(H2O) group subset_O(H2O) id 10583 10586 10589 10592 10595 10598 10601 10604 10607 10610 3180 atoms in group subset_O(H2O) group subset_O(H2O) id 10613 10616 10619 10622 10625 10628 10631 10634 10637 10640 3190 atoms in group subset_O(H2O) group subset_O(H2O) id 10643 10646 10649 10652 10655 10658 10661 10664 10667 10670 3200 atoms in group subset_O(H2O) group subset_O(H2O) id 10673 10676 10679 10682 10685 10688 10691 10694 10697 10700 3210 atoms in group subset_O(H2O) group subset_O(H2O) id 10703 10706 10709 10712 10715 10718 10721 10724 10727 10730 3220 atoms in group subset_O(H2O) group subset_O(H2O) id 10733 10736 10739 10742 10745 10748 10751 10754 10757 10760 3230 atoms in group subset_O(H2O) group subset_O(H2O) id 10763 10766 10769 10772 10775 10778 10781 10784 10787 10790 3240 atoms in group subset_O(H2O) group subset_O(H2O) id 10793 10796 10799 10802 10805 10808 10811 10814 10817 10820 3250 atoms in group subset_O(H2O) group subset_O(H2O) id 10823 10826 10829 10832 10835 10838 10841 10844 10847 10850 3260 atoms in group subset_O(H2O) group subset_O(H2O) id 10853 10856 10859 10862 10865 10868 10871 10874 10877 10880 3270 atoms in group subset_O(H2O) group subset_O(H2O) id 10883 10886 10889 10892 10895 10898 10901 10904 10907 10910 3280 atoms in group subset_O(H2O) group subset_O(H2O) id 10913 10916 10919 10922 10925 10928 10931 10934 10937 10940 3290 atoms in group subset_O(H2O) group subset_O(H2O) id 10943 10946 10949 10952 10955 10958 10961 10964 10967 10970 3300 atoms in group subset_O(H2O) group subset_O(H2O) id 10973 10976 10979 10982 10985 10988 10991 10994 10997 11000 3310 atoms in group subset_O(H2O) group subset_O(H2O) id 11003 11006 11009 11012 11015 11018 11021 11024 11027 11030 3320 atoms in group subset_O(H2O) group subset_O(H2O) id 11033 11036 11039 11042 11045 11048 11051 11054 11057 11060 3330 atoms in group subset_O(H2O) group subset_O(H2O) id 11063 11066 11069 11072 11075 11078 11081 11084 11087 11090 3340 atoms in group subset_O(H2O) group subset_O(H2O) id 11093 11096 11099 11102 11105 11108 11111 11114 11117 11120 3350 atoms in group subset_O(H2O) group subset_O(H2O) id 11123 11126 11129 11132 11135 11138 11141 11144 11147 11150 3360 atoms in group subset_O(H2O) group subset_O(H2O) id 11153 11156 11159 11162 11165 11168 11171 11174 11177 11180 3370 atoms in group subset_O(H2O) group subset_O(H2O) id 11183 11186 11189 11192 11195 11198 11201 11204 11207 11210 3380 atoms in group subset_O(H2O) group subset_O(H2O) id 11213 11216 11219 11222 11225 11228 11231 11234 11237 11240 3390 atoms in group subset_O(H2O) group subset_O(H2O) id 11243 11246 11249 11252 11255 11258 11261 11264 11267 11270 3400 atoms in group subset_O(H2O) group subset_O(H2O) id 11273 11276 11279 11282 11285 11288 11291 11294 11297 11300 3410 atoms in group subset_O(H2O) group subset_O(H2O) id 11303 11306 11309 11312 11315 11318 11321 11324 11327 11330 3420 atoms in group subset_O(H2O) group subset_O(H2O) id 11333 11336 11339 11342 11345 11348 11351 11354 11357 11360 3430 atoms in group subset_O(H2O) group subset_O(H2O) id 11363 11366 11369 11372 11375 11378 11381 11384 11387 11390 3440 atoms in group subset_O(H2O) group subset_O(H2O) id 11393 11396 11399 11402 11405 11408 11411 11414 11417 11420 3450 atoms in group subset_O(H2O) group subset_O(H2O) id 11423 11426 11429 11432 11435 11438 11441 11444 11447 11450 3460 atoms in group subset_O(H2O) group subset_O(H2O) id 11453 11456 11459 11462 11465 11468 11471 11474 11477 11480 3470 atoms in group subset_O(H2O) group subset_O(H2O) id 11483 11486 11489 11492 11495 11498 11501 11504 11507 11510 3480 atoms in group subset_O(H2O) group subset_O(H2O) id 11513 11516 11519 11522 11525 11528 11531 11534 11537 11540 3490 atoms in group subset_O(H2O) group subset_O(H2O) id 11543 11546 11549 11552 11555 11558 11561 11564 11567 11570 3500 atoms in group subset_O(H2O) group subset_O(H2O) id 11573 11576 11579 11582 11585 11588 11591 11594 11597 11600 3510 atoms in group subset_O(H2O) group subset_O(H2O) id 11603 11606 11609 11612 11615 11618 11621 11624 11627 11630 3520 atoms in group subset_O(H2O) group subset_O(H2O) id 11633 11636 11639 11642 11645 11648 11651 11654 11657 11660 3530 atoms in group subset_O(H2O) group subset_O(H2O) id 11663 11666 11669 11672 11675 11678 11681 11684 11687 11690 3540 atoms in group subset_O(H2O) group subset_O(H2O) id 11693 11696 11699 11702 11705 11708 11711 11714 11717 11720 3550 atoms in group subset_O(H2O) group subset_O(H2O) id 11723 11726 11729 11732 11735 11738 11741 11744 11747 11750 3560 atoms in group subset_O(H2O) group subset_O(H2O) id 11753 11756 11759 11762 11765 11768 11771 11774 11777 11780 3570 atoms in group subset_O(H2O) group subset_O(H2O) id 11783 11786 11789 11792 11795 11798 11801 11804 11807 11810 3580 atoms in group subset_O(H2O) group subset_O(H2O) id 11813 11816 11819 11822 11825 11828 11831 11834 11837 11840 3590 atoms in group subset_O(H2O) group subset_O(H2O) id 11843 11846 11849 11852 11855 11858 11861 11864 11867 11870 3600 atoms in group subset_O(H2O) group subset_O(H2O) id 11873 11876 11879 11882 11885 11888 11891 11894 11897 11900 3610 atoms in group subset_O(H2O) group subset_O(H2O) id 11903 11906 11909 11912 11915 11918 11921 11924 11927 11930 3620 atoms in group subset_O(H2O) group subset_O(H2O) id 11933 11936 11939 11942 11945 11948 11951 11954 11957 11960 3630 atoms in group subset_O(H2O) group subset_O(H2O) id 11963 11966 11969 11972 11975 11978 11981 11984 11987 11990 3640 atoms in group subset_O(H2O) group subset_O(H2O) id 11993 11996 11999 12002 12005 12008 12011 12014 12017 12020 3650 atoms in group subset_O(H2O) group subset_O(H2O) id 12023 12026 12029 12032 12035 12038 12041 12044 12047 12050 3660 atoms in group subset_O(H2O) group subset_O(H2O) id 12053 12056 12059 12062 12065 12068 12071 12074 12077 12080 3670 atoms in group subset_O(H2O) group subset_O(H2O) id 12083 12086 12089 12092 12095 12098 12101 12104 12107 12110 3680 atoms in group subset_O(H2O) group subset_O(H2O) id 12113 12116 12119 12122 12125 12128 12131 12134 12137 12140 3690 atoms in group subset_O(H2O) group subset_O(H2O) id 12143 12146 12149 12152 12155 12158 12161 12164 12167 12170 3700 atoms in group subset_O(H2O) group subset_O(H2O) id 12173 12176 12179 12182 12185 12188 12191 12194 12197 12200 3710 atoms in group subset_O(H2O) group subset_O(H2O) id 12203 12206 12209 12212 12215 12218 12221 12224 12227 12230 3720 atoms in group subset_O(H2O) group subset_O(H2O) id 12233 12236 12239 12242 12245 12248 12251 12254 12257 12260 3730 atoms in group subset_O(H2O) group subset_O(H2O) id 12263 12266 12269 12272 12275 12278 12281 12284 12287 12290 3740 atoms in group subset_O(H2O) group subset_O(H2O) id 12293 12296 12299 12302 12305 12308 12311 12314 12317 12320 3750 atoms in group subset_O(H2O) group subset_O(H2O) id 12323 12326 12329 12332 12335 12338 12341 12344 12347 12350 3760 atoms in group subset_O(H2O) group subset_O(H2O) id 12353 12356 12359 12362 12365 12368 12371 12374 12377 12380 3770 atoms in group subset_O(H2O) group subset_O(H2O) id 12383 12386 12389 12392 12395 12398 12401 12404 12407 12410 3780 atoms in group subset_O(H2O) group subset_O(H2O) id 12413 12416 12419 12422 12425 12428 12431 12434 12437 12440 3790 atoms in group subset_O(H2O) group subset_O(H2O) id 12443 12446 12449 12452 12455 12458 12461 12464 12467 12470 3800 atoms in group subset_O(H2O) group subset_O(H2O) id 12473 12476 12479 12482 12485 12488 12491 12494 12497 12500 3810 atoms in group subset_O(H2O) group subset_O(H2O) id 12503 12506 12509 12512 12515 12518 12521 12524 12527 12530 3820 atoms in group subset_O(H2O) group subset_O(H2O) id 12533 12536 12539 12542 12545 12548 12551 12554 12557 12560 3830 atoms in group subset_O(H2O) group subset_O(H2O) id 12563 12566 12569 12572 12575 12578 12581 12584 12587 12590 3840 atoms in group subset_O(H2O) group subset_O(H2O) id 12593 12596 12599 12602 12605 12608 12611 12614 12617 12620 3850 atoms in group subset_O(H2O) group subset_O(H2O) id 12623 12626 12629 12632 12635 12638 12641 12644 12647 12650 3860 atoms in group subset_O(H2O) group subset_O(H2O) id 12653 12656 12659 12662 12665 12668 12671 12674 12677 12680 3870 atoms in group subset_O(H2O) group subset_O(H2O) id 12683 12686 12689 12692 12695 12698 12701 12704 12707 12710 3880 atoms in group subset_O(H2O) group subset_O(H2O) id 12713 12716 12719 12722 12725 12728 12731 12734 12737 12740 3890 atoms in group subset_O(H2O) group subset_O(H2O) id 12743 12746 12749 12752 12755 12758 12761 12764 12767 12770 3900 atoms in group subset_O(H2O) group subset_O(H2O) id 12773 12776 12779 12782 12785 12788 12791 12794 12797 12800 3910 atoms in group subset_O(H2O) group subset_O(H2O) id 12803 12806 12809 12812 12815 12818 12821 12824 12827 12830 3920 atoms in group subset_O(H2O) group subset_O(H2O) id 12833 12836 12839 12842 12845 12848 12851 12854 12857 12860 3930 atoms in group subset_O(H2O) group subset_O(H2O) id 12863 12866 12869 12872 12875 12878 12881 12884 12887 12890 3940 atoms in group subset_O(H2O) group subset_O(H2O) id 12893 12896 12899 12902 12905 12908 12911 12914 12917 12920 3950 atoms in group subset_O(H2O) group subset_O(H2O) id 12923 12926 12929 12932 12935 12938 12941 12944 12947 12950 3960 atoms in group subset_O(H2O) group subset_O(H2O) id 12953 12956 12959 12962 12965 12968 12971 12974 12977 12980 3970 atoms in group subset_O(H2O) group subset_O(H2O) id 12983 12986 12989 12992 12995 12998 13001 13004 13007 13010 3980 atoms in group subset_O(H2O) group subset_O(H2O) id 13013 13016 13019 13022 13025 13028 13031 13034 13037 13040 3990 atoms in group subset_O(H2O) group subset_O(H2O) id 13043 13046 13049 13052 13055 13058 13061 13064 13067 13070 4000 atoms in group subset_O(H2O) group subset_O(H2O) id 13073 13076 13079 13082 13085 13088 13091 13094 13097 13100 4010 atoms in group subset_O(H2O) group subset_O(H2O) id 13103 13106 13109 13112 13115 13118 13121 13124 4018 atoms in group subset_O(H2O) group subset_H(H2O) id 1074 1075 1077 1078 1080 1081 1083 1084 1086 1087 10 atoms in group subset_H(H2O) group subset_H(H2O) id 1089 1090 1092 1093 1095 1096 1098 1099 1101 1102 20 atoms in group subset_H(H2O) group subset_H(H2O) id 1104 1105 1107 1108 1110 1111 1113 1114 1116 1117 30 atoms in group subset_H(H2O) group subset_H(H2O) id 1119 1120 1122 1123 1125 1126 1128 1129 1131 1132 40 atoms in group subset_H(H2O) group subset_H(H2O) id 1134 1135 1137 1138 1140 1141 1143 1144 1146 1147 50 atoms in group subset_H(H2O) group subset_H(H2O) id 1149 1150 1152 1153 1155 1156 1158 1159 1161 1162 60 atoms in group subset_H(H2O) group subset_H(H2O) id 1164 1165 1167 1168 1170 1171 1173 1174 1176 1177 70 atoms in group subset_H(H2O) group subset_H(H2O) id 1179 1180 1182 1183 1185 1186 1188 1189 1191 1192 80 atoms in group subset_H(H2O) group subset_H(H2O) id 1194 1195 1197 1198 1200 1201 1203 1204 1206 1207 90 atoms in group subset_H(H2O) group subset_H(H2O) id 1209 1210 1212 1213 1215 1216 1218 1219 1221 1222 100 atoms in group subset_H(H2O) group subset_H(H2O) id 1224 1225 1227 1228 1230 1231 1233 1234 1236 1237 110 atoms in group subset_H(H2O) group subset_H(H2O) id 1239 1240 1242 1243 1245 1246 1248 1249 1251 1252 120 atoms in group subset_H(H2O) group subset_H(H2O) id 1254 1255 1257 1258 1260 1261 1263 1264 1266 1267 130 atoms in group subset_H(H2O) group subset_H(H2O) id 1269 1270 1272 1273 1275 1276 1278 1279 1281 1282 140 atoms in group subset_H(H2O) group subset_H(H2O) id 1284 1285 1287 1288 1290 1291 1293 1294 1296 1297 150 atoms in group subset_H(H2O) group subset_H(H2O) id 1299 1300 1302 1303 1305 1306 1308 1309 1311 1312 160 atoms in group subset_H(H2O) group subset_H(H2O) id 1314 1315 1317 1318 1320 1321 1323 1324 1326 1327 170 atoms in group subset_H(H2O) group subset_H(H2O) id 1329 1330 1332 1333 1335 1336 1338 1339 1341 1342 180 atoms in group subset_H(H2O) group subset_H(H2O) id 1344 1345 1347 1348 1350 1351 1353 1354 1356 1357 190 atoms in group subset_H(H2O) group subset_H(H2O) id 1359 1360 1362 1363 1365 1366 1368 1369 1371 1372 200 atoms in group subset_H(H2O) group subset_H(H2O) id 1374 1375 1377 1378 1380 1381 1383 1384 1386 1387 210 atoms in group subset_H(H2O) group subset_H(H2O) id 1389 1390 1392 1393 1395 1396 1398 1399 1401 1402 220 atoms in group subset_H(H2O) group subset_H(H2O) id 1404 1405 1407 1408 1410 1411 1413 1414 1416 1417 230 atoms in group subset_H(H2O) group subset_H(H2O) id 1419 1420 1422 1423 1425 1426 1428 1429 1431 1432 240 atoms in group subset_H(H2O) group subset_H(H2O) id 1434 1435 1437 1438 1440 1441 1443 1444 1446 1447 250 atoms in group subset_H(H2O) group subset_H(H2O) id 1449 1450 1452 1453 1455 1456 1458 1459 1461 1462 260 atoms in group subset_H(H2O) group subset_H(H2O) id 1464 1465 1467 1468 1470 1471 1473 1474 1476 1477 270 atoms in group subset_H(H2O) group subset_H(H2O) id 1479 1480 1482 1483 1485 1486 1488 1489 1491 1492 280 atoms in group subset_H(H2O) group subset_H(H2O) id 1494 1495 1497 1498 1500 1501 1503 1504 1506 1507 290 atoms in group subset_H(H2O) group subset_H(H2O) id 1509 1510 1512 1513 1515 1516 1518 1519 1521 1522 300 atoms in group subset_H(H2O) group subset_H(H2O) id 1524 1525 1527 1528 1530 1531 1533 1534 1536 1537 310 atoms in group subset_H(H2O) group subset_H(H2O) id 1539 1540 1542 1543 1545 1546 1548 1549 1551 1552 320 atoms in group subset_H(H2O) group subset_H(H2O) id 1554 1555 1557 1558 1560 1561 1563 1564 1566 1567 330 atoms in group subset_H(H2O) group subset_H(H2O) id 1569 1570 1572 1573 1575 1576 1578 1579 1581 1582 340 atoms in group subset_H(H2O) group subset_H(H2O) id 1584 1585 1587 1588 1590 1591 1593 1594 1596 1597 350 atoms in group subset_H(H2O) group subset_H(H2O) id 1599 1600 1602 1603 1605 1606 1608 1609 1611 1612 360 atoms in group subset_H(H2O) group subset_H(H2O) id 1614 1615 1617 1618 1620 1621 1623 1624 1626 1627 370 atoms in group subset_H(H2O) group subset_H(H2O) id 1629 1630 1632 1633 1635 1636 1638 1639 1641 1642 380 atoms in group subset_H(H2O) group subset_H(H2O) id 1644 1645 1647 1648 1650 1651 1653 1654 1656 1657 390 atoms in group subset_H(H2O) group subset_H(H2O) id 1659 1660 1662 1663 1665 1666 1668 1669 1671 1672 400 atoms in group subset_H(H2O) group subset_H(H2O) id 1674 1675 1677 1678 1680 1681 1683 1684 1686 1687 410 atoms in group subset_H(H2O) group subset_H(H2O) id 1689 1690 1692 1693 1695 1696 1698 1699 1701 1702 420 atoms in group subset_H(H2O) group subset_H(H2O) id 1704 1705 1707 1708 1710 1711 1713 1714 1716 1717 430 atoms in group subset_H(H2O) group subset_H(H2O) id 1719 1720 1722 1723 1725 1726 1728 1729 1731 1732 440 atoms in group subset_H(H2O) group subset_H(H2O) id 1734 1735 1737 1738 1740 1741 1743 1744 1746 1747 450 atoms in group subset_H(H2O) group subset_H(H2O) id 1749 1750 1752 1753 1755 1756 1758 1759 1761 1762 460 atoms in group subset_H(H2O) group subset_H(H2O) id 1764 1765 1767 1768 1770 1771 1773 1774 1776 1777 470 atoms in group subset_H(H2O) group subset_H(H2O) id 1779 1780 1782 1783 1785 1786 1788 1789 1791 1792 480 atoms in group subset_H(H2O) group subset_H(H2O) id 1794 1795 1797 1798 1800 1801 1803 1804 1806 1807 490 atoms in group subset_H(H2O) group subset_H(H2O) id 1809 1810 1812 1813 1815 1816 1818 1819 1821 1822 500 atoms in group subset_H(H2O) group subset_H(H2O) id 1824 1825 1827 1828 1830 1831 1833 1834 1836 1837 510 atoms in group subset_H(H2O) group subset_H(H2O) id 1839 1840 1842 1843 1845 1846 1848 1849 1851 1852 520 atoms in group subset_H(H2O) group subset_H(H2O) id 1854 1855 1857 1858 1860 1861 1863 1864 1866 1867 530 atoms in group subset_H(H2O) group subset_H(H2O) id 1869 1870 1872 1873 1875 1876 1878 1879 1881 1882 540 atoms in group subset_H(H2O) group subset_H(H2O) id 1884 1885 1887 1888 1890 1891 1893 1894 1896 1897 550 atoms in group subset_H(H2O) group subset_H(H2O) id 1899 1900 1902 1903 1905 1906 1908 1909 1911 1912 560 atoms in group subset_H(H2O) group subset_H(H2O) id 1914 1915 1917 1918 1920 1921 1923 1924 1926 1927 570 atoms in group subset_H(H2O) group subset_H(H2O) id 1929 1930 1932 1933 1935 1936 1938 1939 1941 1942 580 atoms in group subset_H(H2O) group subset_H(H2O) id 1944 1945 1947 1948 1950 1951 1953 1954 1956 1957 590 atoms in group subset_H(H2O) group subset_H(H2O) id 1959 1960 1962 1963 1965 1966 1968 1969 1971 1972 600 atoms in group subset_H(H2O) group subset_H(H2O) id 1974 1975 1977 1978 1980 1981 1983 1984 1986 1987 610 atoms in group subset_H(H2O) group subset_H(H2O) id 1989 1990 1992 1993 1995 1996 1998 1999 2001 2002 620 atoms in group subset_H(H2O) group subset_H(H2O) id 2004 2005 2007 2008 2010 2011 2013 2014 2016 2017 630 atoms in group subset_H(H2O) group subset_H(H2O) id 2019 2020 2022 2023 2025 2026 2028 2029 2031 2032 640 atoms in group subset_H(H2O) group subset_H(H2O) id 2034 2035 2037 2038 2040 2041 2043 2044 2046 2047 650 atoms in group subset_H(H2O) group subset_H(H2O) id 2049 2050 2052 2053 2055 2056 2058 2059 2061 2062 660 atoms in group subset_H(H2O) group subset_H(H2O) id 2064 2065 2067 2068 2070 2071 2073 2074 2076 2077 670 atoms in group subset_H(H2O) group subset_H(H2O) id 2079 2080 2082 2083 2085 2086 2088 2089 2091 2092 680 atoms in group subset_H(H2O) group subset_H(H2O) id 2094 2095 2097 2098 2100 2101 2103 2104 2106 2107 690 atoms in group subset_H(H2O) group subset_H(H2O) id 2109 2110 2112 2113 2115 2116 2118 2119 2121 2122 700 atoms in group subset_H(H2O) group subset_H(H2O) id 2124 2125 2127 2128 2130 2131 2133 2134 2136 2137 710 atoms in group subset_H(H2O) group subset_H(H2O) id 2139 2140 2142 2143 2145 2146 2148 2149 2151 2152 720 atoms in group subset_H(H2O) group subset_H(H2O) id 2154 2155 2157 2158 2160 2161 2163 2164 2166 2167 730 atoms in group subset_H(H2O) group subset_H(H2O) id 2169 2170 2172 2173 2175 2176 2178 2179 2181 2182 740 atoms in group subset_H(H2O) group subset_H(H2O) id 2184 2185 2187 2188 2190 2191 2193 2194 2196 2197 750 atoms in group subset_H(H2O) group subset_H(H2O) id 2199 2200 2202 2203 2205 2206 2208 2209 2211 2212 760 atoms in group subset_H(H2O) group subset_H(H2O) id 2214 2215 2217 2218 2220 2221 2223 2224 2226 2227 770 atoms in group subset_H(H2O) group subset_H(H2O) id 2229 2230 2232 2233 2235 2236 2238 2239 2241 2242 780 atoms in group subset_H(H2O) group subset_H(H2O) id 2244 2245 2247 2248 2250 2251 2253 2254 2256 2257 790 atoms in group subset_H(H2O) group subset_H(H2O) id 2259 2260 2262 2263 2265 2266 2268 2269 2271 2272 800 atoms in group subset_H(H2O) group subset_H(H2O) id 2274 2275 2277 2278 2280 2281 2283 2284 2286 2287 810 atoms in group subset_H(H2O) group subset_H(H2O) id 2289 2290 2292 2293 2295 2296 2298 2299 2301 2302 820 atoms in group subset_H(H2O) group subset_H(H2O) id 2304 2305 2307 2308 2310 2311 2313 2314 2316 2317 830 atoms in group subset_H(H2O) group subset_H(H2O) id 2319 2320 2322 2323 2325 2326 2328 2329 2331 2332 840 atoms in group subset_H(H2O) group subset_H(H2O) id 2334 2335 2337 2338 2340 2341 2343 2344 2346 2347 850 atoms in group subset_H(H2O) group subset_H(H2O) id 2349 2350 2352 2353 2355 2356 2358 2359 2361 2362 860 atoms in group subset_H(H2O) group subset_H(H2O) id 2364 2365 2367 2368 2370 2371 2373 2374 2376 2377 870 atoms in group subset_H(H2O) group subset_H(H2O) id 2379 2380 2382 2383 2385 2386 2388 2389 2391 2392 880 atoms in group subset_H(H2O) group subset_H(H2O) id 2394 2395 2397 2398 2400 2401 2403 2404 2406 2407 890 atoms in group subset_H(H2O) group subset_H(H2O) id 2409 2410 2412 2413 2415 2416 2418 2419 2421 2422 900 atoms in group subset_H(H2O) group subset_H(H2O) id 2424 2425 2427 2428 2430 2431 2433 2434 2436 2437 910 atoms in group subset_H(H2O) group subset_H(H2O) id 2439 2440 2442 2443 2445 2446 2448 2449 2451 2452 920 atoms in group subset_H(H2O) group subset_H(H2O) id 2454 2455 2457 2458 2460 2461 2463 2464 2466 2467 930 atoms in group subset_H(H2O) group subset_H(H2O) id 2469 2470 2472 2473 2475 2476 2478 2479 2481 2482 940 atoms in group subset_H(H2O) group subset_H(H2O) id 2484 2485 2487 2488 2490 2491 2493 2494 2496 2497 950 atoms in group subset_H(H2O) group subset_H(H2O) id 2499 2500 2502 2503 2505 2506 2508 2509 2511 2512 960 atoms in group subset_H(H2O) group subset_H(H2O) id 2514 2515 2517 2518 2520 2521 2523 2524 2526 2527 970 atoms in group subset_H(H2O) group subset_H(H2O) id 2529 2530 2532 2533 2535 2536 2538 2539 2541 2542 980 atoms in group subset_H(H2O) group subset_H(H2O) id 2544 2545 2547 2548 2550 2551 2553 2554 2556 2557 990 atoms in group subset_H(H2O) group subset_H(H2O) id 2559 2560 2562 2563 2565 2566 2568 2569 2571 2572 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 2574 2575 2577 2578 2580 2581 2583 2584 2586 2587 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 2589 2590 2592 2593 2595 2596 2598 2599 2601 2602 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 2604 2605 2607 2608 2610 2611 2613 2614 2616 2617 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 2619 2620 2622 2623 2625 2626 2628 2629 2631 2632 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 2634 2635 2637 2638 2640 2641 2643 2644 2646 2647 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 2649 2650 2652 2653 2655 2656 2658 2659 2661 2662 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 2664 2665 2667 2668 2670 2671 2673 2674 2676 2677 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 2679 2680 2682 2683 2685 2686 2688 2689 2691 2692 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 2694 2695 2697 2698 2700 2701 2703 2704 2706 2707 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 2709 2710 2712 2713 2715 2716 2718 2719 2721 2722 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 2724 2725 2727 2728 2730 2731 2733 2734 2736 2737 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 2739 2740 2742 2743 2745 2746 2748 2749 2751 2752 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 2754 2755 2757 2758 2760 2761 2763 2764 2766 2767 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 2769 2770 2772 2773 2775 2776 2778 2779 2781 2782 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 2784 2785 2787 2788 2790 2791 2793 2794 2796 2797 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 2799 2800 2802 2803 2805 2806 2808 2809 2811 2812 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 2814 2815 2817 2818 2820 2821 2823 2824 2826 2827 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 2829 2830 2832 2833 2835 2836 2838 2839 2841 2842 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 2844 2845 2847 2848 2850 2851 2853 2854 2856 2857 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 2859 2860 2862 2863 2865 2866 2868 2869 2871 2872 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 2874 2875 2877 2878 2880 2881 2883 2884 2886 2887 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 2889 2890 2892 2893 2895 2896 2898 2899 2901 2902 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 2904 2905 2907 2908 2910 2911 2913 2914 2916 2917 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 2919 2920 2922 2923 2925 2926 2928 2929 2931 2932 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 2934 2935 2937 2938 2940 2941 2943 2944 2946 2947 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 2949 2950 2952 2953 2955 2956 2958 2959 2961 2962 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 2964 2965 2967 2968 2970 2971 2973 2974 2976 2977 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 2979 2980 2982 2983 2985 2986 2988 2989 2991 2992 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 2994 2995 2997 2998 3000 3001 3003 3004 3006 3007 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 3009 3010 3012 3013 3015 3016 3018 3019 3021 3022 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 3024 3025 3027 3028 3030 3031 3033 3034 3036 3037 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 3039 3040 3042 3043 3045 3046 3048 3049 3051 3052 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 3054 3055 3057 3058 3060 3061 3063 3064 3066 3067 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 3069 3070 3072 3073 3075 3076 3078 3079 3081 3082 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 3084 3085 3087 3088 3090 3091 3093 3094 3096 3097 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 3099 3100 3102 3103 3105 3106 3108 3109 3111 3112 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 3114 3115 3117 3118 3120 3121 3123 3124 3126 3127 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 3129 3130 3132 3133 3135 3136 3138 3139 3141 3142 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 3144 3145 3147 3148 3150 3151 3153 3154 3156 3157 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 3159 3160 3162 3163 3165 3166 3168 3169 3171 3172 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 3174 3175 3177 3178 3180 3181 3183 3184 3186 3187 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 3189 3190 3192 3193 3195 3196 3198 3199 3201 3202 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 3204 3205 3207 3208 3210 3211 3213 3214 3216 3217 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 3219 3220 3222 3223 3225 3226 3228 3229 3231 3232 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 3234 3235 3237 3238 3240 3241 3243 3244 3246 3247 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 3249 3250 3252 3253 3255 3256 3258 3259 3261 3262 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 3264 3265 3267 3268 3270 3271 3273 3274 3276 3277 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 3279 3280 3282 3283 3285 3286 3288 3289 3291 3292 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 3294 3295 3297 3298 3300 3301 3303 3304 3306 3307 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 3309 3310 3312 3313 3315 3316 3318 3319 3321 3322 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 3324 3325 3327 3328 3330 3331 3333 3334 3336 3337 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 3339 3340 3342 3343 3345 3346 3348 3349 3351 3352 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 3354 3355 3357 3358 3360 3361 3363 3364 3366 3367 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 3369 3370 3372 3373 3375 3376 3378 3379 3381 3382 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 3384 3385 3387 3388 3390 3391 3393 3394 3396 3397 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 3399 3400 3402 3403 3405 3406 3408 3409 3411 3412 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 3414 3415 3417 3418 3420 3421 3423 3424 3426 3427 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 3429 3430 3432 3433 3435 3436 3438 3439 3441 3442 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 3444 3445 3447 3448 3450 3451 3453 3454 3456 3457 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 3459 3460 3462 3463 3465 3466 3468 3469 3471 3472 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 3474 3475 3477 3478 3480 3481 3483 3484 3486 3487 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 3489 3490 3492 3493 3495 3496 3498 3499 3501 3502 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 3504 3505 3507 3508 3510 3511 3513 3514 3516 3517 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 3519 3520 3522 3523 3525 3526 3528 3529 3531 3532 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 3534 3535 3537 3538 3540 3541 3543 3544 3546 3547 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 3549 3550 3552 3553 3555 3556 3558 3559 3561 3562 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 3564 3565 3567 3568 3570 3571 3573 3574 3576 3577 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 3579 3580 3582 3583 3585 3586 3588 3589 3591 3592 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 3594 3595 3597 3598 3600 3601 3603 3604 3606 3607 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 3609 3610 3612 3613 3615 3616 3618 3619 3621 3622 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 3624 3625 3627 3628 3630 3631 3633 3634 3636 3637 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 3639 3640 3642 3643 3645 3646 3648 3649 3651 3652 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 3654 3655 3657 3658 3660 3661 3663 3664 3666 3667 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 3669 3670 3672 3673 3675 3676 3678 3679 3681 3682 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 3684 3685 3687 3688 3690 3691 3693 3694 3696 3697 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 3699 3700 3702 3703 3705 3706 3708 3709 3711 3712 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 3714 3715 3717 3718 3720 3721 3723 3724 3726 3727 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 3729 3730 3732 3733 3735 3736 3738 3739 3741 3742 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 3744 3745 3747 3748 3750 3751 3753 3754 3756 3757 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 3759 3760 3762 3763 3765 3766 3768 3769 3771 3772 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 3774 3775 3777 3778 3780 3781 3783 3784 3786 3787 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 3789 3790 3792 3793 3795 3796 3798 3799 3801 3802 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 3804 3805 3807 3808 3810 3811 3813 3814 3816 3817 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 3819 3820 3822 3823 3825 3826 3828 3829 3831 3832 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 3834 3835 3837 3838 3840 3841 3843 3844 3846 3847 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 3849 3850 3852 3853 3855 3856 3858 3859 3861 3862 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 3864 3865 3867 3868 3870 3871 3873 3874 3876 3877 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 3879 3880 3882 3883 3885 3886 3888 3889 3891 3892 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 3894 3895 3897 3898 3900 3901 3903 3904 3906 3907 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 3909 3910 3912 3913 3915 3916 3918 3919 3921 3922 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 3924 3925 3927 3928 3930 3931 3933 3934 3936 3937 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 3939 3940 3942 3943 3945 3946 3948 3949 3951 3952 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 3954 3955 3957 3958 3960 3961 3963 3964 3966 3967 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 3969 3970 3972 3973 3975 3976 3978 3979 3981 3982 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 3984 3985 3987 3988 3990 3991 3993 3994 3996 3997 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 3999 4000 4002 4003 4005 4006 4008 4009 4011 4012 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 4014 4015 4017 4018 4020 4021 4023 4024 4026 4027 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 4029 4030 4032 4033 4035 4036 4038 4039 4041 4042 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 4044 4045 4047 4048 4050 4051 4053 4054 4056 4057 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 4059 4060 4062 4063 4065 4066 4068 4069 4071 4072 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 4074 4075 4077 4078 4080 4081 4083 4084 4086 4087 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 4089 4090 4092 4093 4095 4096 4098 4099 4101 4102 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 4104 4105 4107 4108 4110 4111 4113 4114 4116 4117 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 4119 4120 4122 4123 4125 4126 4128 4129 4131 4132 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 4134 4135 4137 4138 4140 4141 4143 4144 4146 4147 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 4149 4150 4152 4153 4155 4156 4158 4159 4161 4162 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 4164 4165 4167 4168 4170 4171 4173 4174 4176 4177 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 4179 4180 4182 4183 4185 4186 4188 4189 4191 4192 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 4194 4195 4197 4198 4200 4201 4203 4204 4206 4207 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 4209 4210 4212 4213 4215 4216 4218 4219 4221 4222 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 4224 4225 4227 4228 4230 4231 4233 4234 4236 4237 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 4239 4240 4242 4243 4245 4246 4248 4249 4251 4252 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 4254 4255 4257 4258 4260 4261 4263 4264 4266 4267 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 4269 4270 4272 4273 4275 4276 4278 4279 4281 4282 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 4284 4285 4287 4288 4290 4291 4293 4294 4296 4297 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 4299 4300 4302 4303 4305 4306 4308 4309 4311 4312 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 4314 4315 4317 4318 4320 4321 4323 4324 4326 4327 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 4329 4330 4332 4333 4335 4336 4338 4339 4341 4342 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 4344 4345 4347 4348 4350 4351 4353 4354 4356 4357 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 4359 4360 4362 4363 4365 4366 4368 4369 4371 4372 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 4374 4375 4377 4378 4380 4381 4383 4384 4386 4387 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 4389 4390 4392 4393 4395 4396 4398 4399 4401 4402 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 4404 4405 4407 4408 4410 4411 4413 4414 4416 4417 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 4419 4420 4422 4423 4425 4426 4428 4429 4431 4432 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 4434 4435 4437 4438 4440 4441 4443 4444 4446 4447 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 4449 4450 4452 4453 4455 4456 4458 4459 4461 4462 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 4464 4465 4467 4468 4470 4471 4473 4474 4476 4477 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 4479 4480 4482 4483 4485 4486 4488 4489 4491 4492 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 4494 4495 4497 4498 4500 4501 4503 4504 4506 4507 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 4509 4510 4512 4513 4515 4516 4518 4519 4521 4522 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 4524 4525 4527 4528 4530 4531 4533 4534 4536 4537 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 4539 4540 4542 4543 4545 4546 4548 4549 4551 4552 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 4554 4555 4557 4558 4560 4561 4563 4564 4566 4567 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 4569 4570 4572 4573 4575 4576 4578 4579 4581 4582 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 4584 4585 4587 4588 4590 4591 4593 4594 4596 4597 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 4599 4600 4602 4603 4605 4606 4608 4609 4611 4612 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 4614 4615 4617 4618 4620 4621 4623 4624 4626 4627 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 4629 4630 4632 4633 4635 4636 4638 4639 4641 4642 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 4644 4645 4647 4648 4650 4651 4653 4654 4656 4657 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 4659 4660 4662 4663 4665 4666 4668 4669 4671 4672 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 4674 4675 4677 4678 4680 4681 4683 4684 4686 4687 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 4689 4690 4692 4693 4695 4696 4698 4699 4701 4702 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 4704 4705 4707 4708 4710 4711 4713 4714 4716 4717 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 4719 4720 4722 4723 4725 4726 4728 4729 4731 4732 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 4734 4735 4737 4738 4740 4741 4743 4744 4746 4747 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 4749 4750 4752 4753 4755 4756 4758 4759 4761 4762 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 4764 4765 4767 4768 4770 4771 4773 4774 4776 4777 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 4779 4780 4782 4783 4785 4786 4788 4789 4791 4792 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 4794 4795 4797 4798 4800 4801 4803 4804 4806 4807 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 4809 4810 4812 4813 4815 4816 4818 4819 4821 4822 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 4824 4825 4827 4828 4830 4831 4833 4834 4836 4837 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 4839 4840 4842 4843 4845 4846 4848 4849 4851 4852 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 4854 4855 4857 4858 4860 4861 4863 4864 4866 4867 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 4869 4870 4872 4873 4875 4876 4878 4879 4881 4882 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 4884 4885 4887 4888 4890 4891 4893 4894 4896 4897 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 4899 4900 4902 4903 4905 4906 4908 4909 4911 4912 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 4914 4915 4917 4918 4920 4921 4923 4924 4926 4927 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 4929 4930 4932 4933 4935 4936 4938 4939 4941 4942 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 4944 4945 4947 4948 4950 4951 4953 4954 4956 4957 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 4959 4960 4962 4963 4965 4966 4968 4969 4971 4972 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 4974 4975 4977 4978 4980 4981 4983 4984 4986 4987 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 4989 4990 4992 4993 4995 4996 4998 4999 5001 5002 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 5004 5005 5007 5008 5010 5011 5013 5014 5016 5017 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 5019 5020 5022 5023 5025 5026 5028 5029 5031 5032 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 5034 5035 5037 5038 5040 5041 5043 5044 5046 5047 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 5049 5050 5052 5053 5055 5056 5058 5059 5061 5062 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 5064 5065 5067 5068 5070 5071 5073 5074 5076 5077 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 5079 5080 5082 5083 5085 5086 5088 5089 5091 5092 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 5094 5095 5097 5098 5100 5101 5103 5104 5106 5107 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 5109 5110 5112 5113 5115 5116 5118 5119 5121 5122 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 5124 5125 5127 5128 5130 5131 5133 5134 5136 5137 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 5139 5140 5142 5143 5145 5146 5148 5149 5151 5152 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 5154 5155 5157 5158 5160 5161 5163 5164 5166 5167 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 5169 5170 5172 5173 5175 5176 5178 5179 5181 5182 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 5184 5185 5187 5188 5190 5191 5193 5194 5196 5197 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 5199 5200 5202 5203 5205 5206 5208 5209 5211 5212 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 5214 5215 5217 5218 5220 5221 5223 5224 5226 5227 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 5229 5230 5232 5233 5235 5236 5238 5239 5241 5242 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 5244 5245 5247 5248 5250 5251 5253 5254 5256 5257 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 5259 5260 5262 5263 5265 5266 5268 5269 5271 5272 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 5274 5275 5277 5278 5280 5281 5283 5284 5286 5287 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 5289 5290 5292 5293 5295 5296 5298 5299 5301 5302 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 5304 5305 5307 5308 5310 5311 5313 5314 5316 5317 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 5319 5320 5322 5323 5325 5326 5328 5329 5331 5332 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 5334 5335 5337 5338 5340 5341 5343 5344 5346 5347 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 5349 5350 5352 5353 5355 5356 5358 5359 5361 5362 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 5364 5365 5367 5368 5370 5371 5373 5374 5376 5377 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 5379 5380 5382 5383 5385 5386 5388 5389 5391 5392 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 5394 5395 5397 5398 5400 5401 5403 5404 5406 5407 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 5409 5410 5412 5413 5415 5416 5418 5419 5421 5422 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 5424 5425 5427 5428 5430 5431 5433 5434 5436 5437 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 5439 5440 5442 5443 5445 5446 5448 5449 5451 5452 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 5454 5455 5457 5458 5460 5461 5463 5464 5466 5467 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 5469 5470 5472 5473 5475 5476 5478 5479 5481 5482 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 5484 5485 5487 5488 5490 5491 5493 5494 5496 5497 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 5499 5500 5502 5503 5505 5506 5508 5509 5511 5512 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 5514 5515 5517 5518 5520 5521 5523 5524 5526 5527 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 5529 5530 5532 5533 5535 5536 5538 5539 5541 5542 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 5544 5545 5547 5548 5550 5551 5553 5554 5556 5557 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 5559 5560 5562 5563 5565 5566 5568 5569 5571 5572 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 5574 5575 5577 5578 5580 5581 5583 5584 5586 5587 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 5589 5590 5592 5593 5595 5596 5598 5599 5601 5602 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 5604 5605 5607 5608 5610 5611 5613 5614 5616 5617 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 5619 5620 5622 5623 5625 5626 5628 5629 5631 5632 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 5634 5635 5637 5638 5640 5641 5643 5644 5646 5647 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 5649 5650 5652 5653 5655 5656 5658 5659 5661 5662 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 5664 5665 5667 5668 5670 5671 5673 5674 5676 5677 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 5679 5680 5682 5683 5685 5686 5688 5689 5691 5692 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 5694 5695 5697 5698 5700 5701 5703 5704 5706 5707 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 5709 5710 5712 5713 5715 5716 5718 5719 5721 5722 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 5724 5725 5727 5728 5730 5731 5733 5734 5736 5737 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 5739 5740 5742 5743 5745 5746 5748 5749 5751 5752 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 5754 5755 5757 5758 5760 5761 5763 5764 5766 5767 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 5769 5770 5772 5773 5775 5776 5778 5779 5781 5782 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 5784 5785 5787 5788 5790 5791 5793 5794 5796 5797 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 5799 5800 5802 5803 5805 5806 5808 5809 5811 5812 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 5814 5815 5817 5818 5820 5821 5823 5824 5826 5827 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 5829 5830 5832 5833 5835 5836 5838 5839 5841 5842 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 5844 5845 5847 5848 5850 5851 5853 5854 5856 5857 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 5859 5860 5862 5863 5865 5866 5868 5869 5871 5872 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 5874 5875 5877 5878 5880 5881 5883 5884 5886 5887 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 5889 5890 5892 5893 5895 5896 5898 5899 5901 5902 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 5904 5905 5907 5908 5910 5911 5913 5914 5916 5917 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 5919 5920 5922 5923 5925 5926 5928 5929 5931 5932 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 5934 5935 5937 5938 5940 5941 5943 5944 5946 5947 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 5949 5950 5952 5953 5955 5956 5958 5959 5961 5962 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 5964 5965 5967 5968 5970 5971 5973 5974 5976 5977 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 5979 5980 5982 5983 5985 5986 5988 5989 5991 5992 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 5994 5995 5997 5998 6000 6001 6003 6004 6006 6007 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 6009 6010 6012 6013 6015 6016 6018 6019 6021 6022 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 6024 6025 6027 6028 6030 6031 6033 6034 6036 6037 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 6039 6040 6042 6043 6045 6046 6048 6049 6051 6052 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 6054 6055 6057 6058 6060 6061 6063 6064 6066 6067 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 6069 6070 6072 6073 6075 6076 6078 6079 6081 6082 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 6084 6085 6087 6088 6090 6091 6093 6094 6096 6097 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 6099 6100 6102 6103 6105 6106 6108 6109 6111 6112 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 6114 6115 6117 6118 6120 6121 6123 6124 6126 6127 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 6129 6130 6132 6133 6135 6136 6138 6139 6141 6142 3380 atoms in group subset_H(H2O) group subset_H(H2O) id 6144 6145 6147 6148 6150 6151 6153 6154 6156 6157 3390 atoms in group subset_H(H2O) group subset_H(H2O) id 6159 6160 6162 6163 6165 6166 6168 6169 6171 6172 3400 atoms in group subset_H(H2O) group subset_H(H2O) id 6174 6175 6177 6178 6180 6181 6183 6184 6186 6187 3410 atoms in group subset_H(H2O) group subset_H(H2O) id 6189 6190 6192 6193 6195 6196 6198 6199 6201 6202 3420 atoms in group subset_H(H2O) group subset_H(H2O) id 6204 6205 6207 6208 6210 6211 6213 6214 6216 6217 3430 atoms in group subset_H(H2O) group subset_H(H2O) id 6219 6220 6222 6223 6225 6226 6228 6229 6231 6232 3440 atoms in group subset_H(H2O) group subset_H(H2O) id 6234 6235 6237 6238 6240 6241 6243 6244 6246 6247 3450 atoms in group subset_H(H2O) group subset_H(H2O) id 6249 6250 6252 6253 6255 6256 6258 6259 6261 6262 3460 atoms in group subset_H(H2O) group subset_H(H2O) id 6264 6265 6267 6268 6270 6271 6273 6274 6276 6277 3470 atoms in group subset_H(H2O) group subset_H(H2O) id 6279 6280 6282 6283 6285 6286 6288 6289 6291 6292 3480 atoms in group subset_H(H2O) group subset_H(H2O) id 6294 6295 6297 6298 6300 6301 6303 6304 6306 6307 3490 atoms in group subset_H(H2O) group subset_H(H2O) id 6309 6310 6312 6313 6315 6316 6318 6319 6321 6322 3500 atoms in group subset_H(H2O) group subset_H(H2O) id 6324 6325 6327 6328 6330 6331 6333 6334 6336 6337 3510 atoms in group subset_H(H2O) group subset_H(H2O) id 6339 6340 6342 6343 6345 6346 6348 6349 6351 6352 3520 atoms in group subset_H(H2O) group subset_H(H2O) id 6354 6355 6357 6358 6360 6361 6363 6364 6366 6367 3530 atoms in group subset_H(H2O) group subset_H(H2O) id 6369 6370 6372 6373 6375 6376 6378 6379 6381 6382 3540 atoms in group subset_H(H2O) group subset_H(H2O) id 6384 6385 6387 6388 6390 6391 6393 6394 6396 6397 3550 atoms in group subset_H(H2O) group subset_H(H2O) id 6399 6400 6402 6403 6405 6406 6408 6409 6411 6412 3560 atoms in group subset_H(H2O) group subset_H(H2O) id 6414 6415 6417 6418 6420 6421 6423 6424 6426 6427 3570 atoms in group subset_H(H2O) group subset_H(H2O) id 6429 6430 6432 6433 6435 6436 6438 6439 6441 6442 3580 atoms in group subset_H(H2O) group subset_H(H2O) id 6444 6445 6447 6448 6450 6451 6453 6454 6456 6457 3590 atoms in group subset_H(H2O) group subset_H(H2O) id 6459 6460 6462 6463 6465 6466 6468 6469 6471 6472 3600 atoms in group subset_H(H2O) group subset_H(H2O) id 6474 6475 6477 6478 6480 6481 6483 6484 6486 6487 3610 atoms in group subset_H(H2O) group subset_H(H2O) id 6489 6490 6492 6493 6495 6496 6498 6499 6501 6502 3620 atoms in group subset_H(H2O) group subset_H(H2O) id 6504 6505 6507 6508 6510 6511 6513 6514 6516 6517 3630 atoms in group subset_H(H2O) group subset_H(H2O) id 6519 6520 6522 6523 6525 6526 6528 6529 6531 6532 3640 atoms in group subset_H(H2O) group subset_H(H2O) id 6534 6535 6537 6538 6540 6541 6543 6544 6546 6547 3650 atoms in group subset_H(H2O) group subset_H(H2O) id 6549 6550 6552 6553 6555 6556 6558 6559 6561 6562 3660 atoms in group subset_H(H2O) group subset_H(H2O) id 6564 6565 6567 6568 6570 6571 6573 6574 6576 6577 3670 atoms in group subset_H(H2O) group subset_H(H2O) id 6579 6580 6582 6583 6585 6586 6588 6589 6591 6592 3680 atoms in group subset_H(H2O) group subset_H(H2O) id 6594 6595 6597 6598 6600 6601 6603 6604 6606 6607 3690 atoms in group subset_H(H2O) group subset_H(H2O) id 6609 6610 6612 6613 6615 6616 6618 6619 6621 6622 3700 atoms in group subset_H(H2O) group subset_H(H2O) id 6624 6625 6627 6628 6630 6631 6633 6634 6636 6637 3710 atoms in group subset_H(H2O) group subset_H(H2O) id 6639 6640 6642 6643 6645 6646 6648 6649 6651 6652 3720 atoms in group subset_H(H2O) group subset_H(H2O) id 6654 6655 6657 6658 6660 6661 6663 6664 6666 6667 3730 atoms in group subset_H(H2O) group subset_H(H2O) id 6669 6670 6672 6673 6675 6676 6678 6679 6681 6682 3740 atoms in group subset_H(H2O) group subset_H(H2O) id 6684 6685 6687 6688 6690 6691 6693 6694 6696 6697 3750 atoms in group subset_H(H2O) group subset_H(H2O) id 6699 6700 6702 6703 6705 6706 6708 6709 6711 6712 3760 atoms in group subset_H(H2O) group subset_H(H2O) id 6714 6715 6717 6718 6720 6721 6723 6724 6726 6727 3770 atoms in group subset_H(H2O) group subset_H(H2O) id 6729 6730 6732 6733 6735 6736 6738 6739 6741 6742 3780 atoms in group subset_H(H2O) group subset_H(H2O) id 6744 6745 6747 6748 6750 6751 6753 6754 6756 6757 3790 atoms in group subset_H(H2O) group subset_H(H2O) id 6759 6760 6762 6763 6765 6766 6768 6769 6771 6772 3800 atoms in group subset_H(H2O) group subset_H(H2O) id 6774 6775 6777 6778 6780 6781 6783 6784 6786 6787 3810 atoms in group subset_H(H2O) group subset_H(H2O) id 6789 6790 6792 6793 6795 6796 6798 6799 6801 6802 3820 atoms in group subset_H(H2O) group subset_H(H2O) id 6804 6805 6807 6808 6810 6811 6813 6814 6816 6817 3830 atoms in group subset_H(H2O) group subset_H(H2O) id 6819 6820 6822 6823 6825 6826 6828 6829 6831 6832 3840 atoms in group subset_H(H2O) group subset_H(H2O) id 6834 6835 6837 6838 6840 6841 6843 6844 6846 6847 3850 atoms in group subset_H(H2O) group subset_H(H2O) id 6849 6850 6852 6853 6855 6856 6858 6859 6861 6862 3860 atoms in group subset_H(H2O) group subset_H(H2O) id 6864 6865 6867 6868 6870 6871 6873 6874 6876 6877 3870 atoms in group subset_H(H2O) group subset_H(H2O) id 6879 6880 6882 6883 6885 6886 6888 6889 6891 6892 3880 atoms in group subset_H(H2O) group subset_H(H2O) id 6894 6895 6897 6898 6900 6901 6903 6904 6906 6907 3890 atoms in group subset_H(H2O) group subset_H(H2O) id 6909 6910 6912 6913 6915 6916 6918 6919 6921 6922 3900 atoms in group subset_H(H2O) group subset_H(H2O) id 6924 6925 6927 6928 6930 6931 6933 6934 6936 6937 3910 atoms in group subset_H(H2O) group subset_H(H2O) id 6939 6940 6942 6943 6945 6946 6948 6949 6951 6952 3920 atoms in group subset_H(H2O) group subset_H(H2O) id 6954 6955 6957 6958 6960 6961 6963 6964 6966 6967 3930 atoms in group subset_H(H2O) group subset_H(H2O) id 6969 6970 6972 6973 6975 6976 6978 6979 6981 6982 3940 atoms in group subset_H(H2O) group subset_H(H2O) id 6984 6985 6987 6988 6990 6991 6993 6994 6996 6997 3950 atoms in group subset_H(H2O) group subset_H(H2O) id 6999 7000 7002 7003 7005 7006 7008 7009 7011 7012 3960 atoms in group subset_H(H2O) group subset_H(H2O) id 7014 7015 7017 7018 7020 7021 7023 7024 7026 7027 3970 atoms in group subset_H(H2O) group subset_H(H2O) id 7029 7030 7032 7033 7035 7036 7038 7039 7041 7042 3980 atoms in group subset_H(H2O) group subset_H(H2O) id 7044 7045 7047 7048 7050 7051 7053 7054 7056 7057 3990 atoms in group subset_H(H2O) group subset_H(H2O) id 7059 7060 7062 7063 7065 7066 7068 7069 7071 7072 4000 atoms in group subset_H(H2O) group subset_H(H2O) id 7074 7075 7077 7078 7080 7081 7083 7084 7086 7087 4010 atoms in group subset_H(H2O) group subset_H(H2O) id 7089 7090 7092 7093 7095 7096 7098 7099 7101 7102 4020 atoms in group subset_H(H2O) group subset_H(H2O) id 7104 7105 7107 7108 7110 7111 7113 7114 7116 7117 4030 atoms in group subset_H(H2O) group subset_H(H2O) id 7119 7120 7122 7123 7125 7126 7128 7129 7131 7132 4040 atoms in group subset_H(H2O) group subset_H(H2O) id 7134 7135 7137 7138 7140 7141 7143 7144 7146 7147 4050 atoms in group subset_H(H2O) group subset_H(H2O) id 7149 7150 7152 7153 7155 7156 7158 7159 7161 7162 4060 atoms in group subset_H(H2O) group subset_H(H2O) id 7164 7165 7167 7168 7170 7171 7173 7174 7176 7177 4070 atoms in group subset_H(H2O) group subset_H(H2O) id 7179 7180 7182 7183 7185 7186 7188 7189 7191 7192 4080 atoms in group subset_H(H2O) group subset_H(H2O) id 7194 7195 7197 7198 7200 7201 7203 7204 7206 7207 4090 atoms in group subset_H(H2O) group subset_H(H2O) id 7209 7210 7212 7213 7215 7216 7218 7219 7221 7222 4100 atoms in group subset_H(H2O) group subset_H(H2O) id 7224 7225 7227 7228 7230 7231 7233 7234 7236 7237 4110 atoms in group subset_H(H2O) group subset_H(H2O) id 7239 7240 7242 7243 7245 7246 7248 7249 7251 7252 4120 atoms in group subset_H(H2O) group subset_H(H2O) id 7254 7255 7257 7258 7260 7261 7263 7264 7266 7267 4130 atoms in group subset_H(H2O) group subset_H(H2O) id 7269 7270 7272 7273 7275 7276 7278 7279 7281 7282 4140 atoms in group subset_H(H2O) group subset_H(H2O) id 7284 7285 7287 7288 7290 7291 7293 7294 7296 7297 4150 atoms in group subset_H(H2O) group subset_H(H2O) id 7299 7300 7302 7303 7305 7306 7308 7309 7311 7312 4160 atoms in group subset_H(H2O) group subset_H(H2O) id 7314 7315 7317 7318 7320 7321 7323 7324 7326 7327 4170 atoms in group subset_H(H2O) group subset_H(H2O) id 7329 7330 7332 7333 7335 7336 7338 7339 7341 7342 4180 atoms in group subset_H(H2O) group subset_H(H2O) id 7344 7345 7347 7348 7350 7351 7353 7354 7356 7357 4190 atoms in group subset_H(H2O) group subset_H(H2O) id 7359 7360 7362 7363 7365 7366 7368 7369 7371 7372 4200 atoms in group subset_H(H2O) group subset_H(H2O) id 7374 7375 7377 7378 7380 7381 7383 7384 7386 7387 4210 atoms in group subset_H(H2O) group subset_H(H2O) id 7389 7390 7392 7393 7395 7396 7398 7399 7401 7402 4220 atoms in group subset_H(H2O) group subset_H(H2O) id 7404 7405 7407 7408 7410 7411 7413 7414 7416 7417 4230 atoms in group subset_H(H2O) group subset_H(H2O) id 7419 7420 7422 7423 7425 7426 7428 7429 7431 7432 4240 atoms in group subset_H(H2O) group subset_H(H2O) id 7434 7435 7437 7438 7440 7441 7443 7444 7446 7447 4250 atoms in group subset_H(H2O) group subset_H(H2O) id 7449 7450 7452 7453 7455 7456 7458 7459 7461 7462 4260 atoms in group subset_H(H2O) group subset_H(H2O) id 7464 7465 7467 7468 7470 7471 7473 7474 7476 7477 4270 atoms in group subset_H(H2O) group subset_H(H2O) id 7479 7480 7482 7483 7485 7486 7488 7489 7491 7492 4280 atoms in group subset_H(H2O) group subset_H(H2O) id 7494 7495 7497 7498 7500 7501 7503 7504 7506 7507 4290 atoms in group subset_H(H2O) group subset_H(H2O) id 7509 7510 7512 7513 7515 7516 7518 7519 7521 7522 4300 atoms in group subset_H(H2O) group subset_H(H2O) id 7524 7525 7527 7528 7530 7531 7533 7534 7536 7537 4310 atoms in group subset_H(H2O) group subset_H(H2O) id 7539 7540 7542 7543 7545 7546 7548 7549 7551 7552 4320 atoms in group subset_H(H2O) group subset_H(H2O) id 7554 7555 7557 7558 7560 7561 7563 7564 7566 7567 4330 atoms in group subset_H(H2O) group subset_H(H2O) id 7569 7570 7572 7573 7575 7576 7578 7579 7581 7582 4340 atoms in group subset_H(H2O) group subset_H(H2O) id 7584 7585 7587 7588 7590 7591 7593 7594 7596 7597 4350 atoms in group subset_H(H2O) group subset_H(H2O) id 7599 7600 7602 7603 7605 7606 7608 7609 7611 7612 4360 atoms in group subset_H(H2O) group subset_H(H2O) id 7614 7615 7617 7618 7620 7621 7623 7624 7626 7627 4370 atoms in group subset_H(H2O) group subset_H(H2O) id 7629 7630 7632 7633 7635 7636 7638 7639 7641 7642 4380 atoms in group subset_H(H2O) group subset_H(H2O) id 7644 7645 7647 7648 7650 7651 7653 7654 7656 7657 4390 atoms in group subset_H(H2O) group subset_H(H2O) id 7659 7660 7662 7663 7665 7666 7668 7669 7671 7672 4400 atoms in group subset_H(H2O) group subset_H(H2O) id 7674 7675 7677 7678 7680 7681 7683 7684 7686 7687 4410 atoms in group subset_H(H2O) group subset_H(H2O) id 7689 7690 7692 7693 7695 7696 7698 7699 7701 7702 4420 atoms in group subset_H(H2O) group subset_H(H2O) id 7704 7705 7707 7708 7710 7711 7713 7714 7716 7717 4430 atoms in group subset_H(H2O) group subset_H(H2O) id 7719 7720 7722 7723 7725 7726 7728 7729 7731 7732 4440 atoms in group subset_H(H2O) group subset_H(H2O) id 7734 7735 7737 7738 7740 7741 7743 7744 7746 7747 4450 atoms in group subset_H(H2O) group subset_H(H2O) id 7749 7750 7752 7753 7755 7756 7758 7759 7761 7762 4460 atoms in group subset_H(H2O) group subset_H(H2O) id 7764 7765 7767 7768 7770 7771 7773 7774 7776 7777 4470 atoms in group subset_H(H2O) group subset_H(H2O) id 7779 7780 7782 7783 7785 7786 7788 7789 7791 7792 4480 atoms in group subset_H(H2O) group subset_H(H2O) id 7794 7795 7797 7798 7800 7801 7803 7804 7806 7807 4490 atoms in group subset_H(H2O) group subset_H(H2O) id 7809 7810 7812 7813 7815 7816 7818 7819 7821 7822 4500 atoms in group subset_H(H2O) group subset_H(H2O) id 7824 7825 7827 7828 7830 7831 7833 7834 7836 7837 4510 atoms in group subset_H(H2O) group subset_H(H2O) id 7839 7840 7842 7843 7845 7846 7848 7849 7851 7852 4520 atoms in group subset_H(H2O) group subset_H(H2O) id 7854 7855 7857 7858 7860 7861 7863 7864 7866 7867 4530 atoms in group subset_H(H2O) group subset_H(H2O) id 7869 7870 7872 7873 7875 7876 7878 7879 7881 7882 4540 atoms in group subset_H(H2O) group subset_H(H2O) id 7884 7885 7887 7888 7890 7891 7893 7894 7896 7897 4550 atoms in group subset_H(H2O) group subset_H(H2O) id 7899 7900 7902 7903 7905 7906 7908 7909 7911 7912 4560 atoms in group subset_H(H2O) group subset_H(H2O) id 7914 7915 7917 7918 7920 7921 7923 7924 7926 7927 4570 atoms in group subset_H(H2O) group subset_H(H2O) id 7929 7930 7932 7933 7935 7936 7938 7939 7941 7942 4580 atoms in group subset_H(H2O) group subset_H(H2O) id 7944 7945 7947 7948 7950 7951 7953 7954 7956 7957 4590 atoms in group subset_H(H2O) group subset_H(H2O) id 7959 7960 7962 7963 7965 7966 7968 7969 7971 7972 4600 atoms in group subset_H(H2O) group subset_H(H2O) id 7974 7975 7977 7978 7980 7981 7983 7984 7986 7987 4610 atoms in group subset_H(H2O) group subset_H(H2O) id 7989 7990 7992 7993 7995 7996 7998 7999 8001 8002 4620 atoms in group subset_H(H2O) group subset_H(H2O) id 8004 8005 8007 8008 8010 8011 8013 8014 8016 8017 4630 atoms in group subset_H(H2O) group subset_H(H2O) id 8019 8020 8022 8023 8025 8026 8028 8029 8031 8032 4640 atoms in group subset_H(H2O) group subset_H(H2O) id 8034 8035 8037 8038 8040 8041 8043 8044 8046 8047 4650 atoms in group subset_H(H2O) group subset_H(H2O) id 8049 8050 8052 8053 8055 8056 8058 8059 8061 8062 4660 atoms in group subset_H(H2O) group subset_H(H2O) id 8064 8065 8067 8068 8070 8071 8073 8074 8076 8077 4670 atoms in group subset_H(H2O) group subset_H(H2O) id 8079 8080 8082 8083 8085 8086 8088 8089 8091 8092 4680 atoms in group subset_H(H2O) group subset_H(H2O) id 8094 8095 8097 8098 8100 8101 8103 8104 8106 8107 4690 atoms in group subset_H(H2O) group subset_H(H2O) id 8109 8110 8112 8113 8115 8116 8118 8119 8121 8122 4700 atoms in group subset_H(H2O) group subset_H(H2O) id 8124 8125 8127 8128 8130 8131 8133 8134 8136 8137 4710 atoms in group subset_H(H2O) group subset_H(H2O) id 8139 8140 8142 8143 8145 8146 8148 8149 8151 8152 4720 atoms in group subset_H(H2O) group subset_H(H2O) id 8154 8155 8157 8158 8160 8161 8163 8164 8166 8167 4730 atoms in group subset_H(H2O) group subset_H(H2O) id 8169 8170 8172 8173 8175 8176 8178 8179 8181 8182 4740 atoms in group subset_H(H2O) group subset_H(H2O) id 8184 8185 8187 8188 8190 8191 8193 8194 8196 8197 4750 atoms in group subset_H(H2O) group subset_H(H2O) id 8199 8200 8202 8203 8205 8206 8208 8209 8211 8212 4760 atoms in group subset_H(H2O) group subset_H(H2O) id 8214 8215 8217 8218 8220 8221 8223 8224 8226 8227 4770 atoms in group subset_H(H2O) group subset_H(H2O) id 8229 8230 8232 8233 8235 8236 8238 8239 8241 8242 4780 atoms in group subset_H(H2O) group subset_H(H2O) id 8244 8245 8247 8248 8250 8251 8253 8254 8256 8257 4790 atoms in group subset_H(H2O) group subset_H(H2O) id 8259 8260 8262 8263 8265 8266 8268 8269 8271 8272 4800 atoms in group subset_H(H2O) group subset_H(H2O) id 8274 8275 8277 8278 8280 8281 8283 8284 8286 8287 4810 atoms in group subset_H(H2O) group subset_H(H2O) id 8289 8290 8292 8293 8295 8296 8298 8299 8301 8302 4820 atoms in group subset_H(H2O) group subset_H(H2O) id 8304 8305 8307 8308 8310 8311 8313 8314 8316 8317 4830 atoms in group subset_H(H2O) group subset_H(H2O) id 8319 8320 8322 8323 8325 8326 8328 8329 8331 8332 4840 atoms in group subset_H(H2O) group subset_H(H2O) id 8334 8335 8337 8338 8340 8341 8343 8344 8346 8347 4850 atoms in group subset_H(H2O) group subset_H(H2O) id 8349 8350 8352 8353 8355 8356 8358 8359 8361 8362 4860 atoms in group subset_H(H2O) group subset_H(H2O) id 8364 8365 8367 8368 8370 8371 8373 8374 8376 8377 4870 atoms in group subset_H(H2O) group subset_H(H2O) id 8379 8380 8382 8383 8385 8386 8388 8389 8391 8392 4880 atoms in group subset_H(H2O) group subset_H(H2O) id 8394 8395 8397 8398 8400 8401 8403 8404 8406 8407 4890 atoms in group subset_H(H2O) group subset_H(H2O) id 8409 8410 8412 8413 8415 8416 8418 8419 8421 8422 4900 atoms in group subset_H(H2O) group subset_H(H2O) id 8424 8425 8427 8428 8430 8431 8433 8434 8436 8437 4910 atoms in group subset_H(H2O) group subset_H(H2O) id 8439 8440 8442 8443 8445 8446 8448 8449 8451 8452 4920 atoms in group subset_H(H2O) group subset_H(H2O) id 8454 8455 8457 8458 8460 8461 8463 8464 8466 8467 4930 atoms in group subset_H(H2O) group subset_H(H2O) id 8469 8470 8472 8473 8475 8476 8478 8479 8481 8482 4940 atoms in group subset_H(H2O) group subset_H(H2O) id 8484 8485 8487 8488 8490 8491 8493 8494 8496 8497 4950 atoms in group subset_H(H2O) group subset_H(H2O) id 8499 8500 8502 8503 8505 8506 8508 8509 8511 8512 4960 atoms in group subset_H(H2O) group subset_H(H2O) id 8514 8515 8517 8518 8520 8521 8523 8524 8526 8527 4970 atoms in group subset_H(H2O) group subset_H(H2O) id 8529 8530 8532 8533 8535 8536 8538 8539 8541 8542 4980 atoms in group subset_H(H2O) group subset_H(H2O) id 8544 8545 8547 8548 8550 8551 8553 8554 8556 8557 4990 atoms in group subset_H(H2O) group subset_H(H2O) id 8559 8560 8562 8563 8565 8566 8568 8569 8571 8572 5000 atoms in group subset_H(H2O) group subset_H(H2O) id 8574 8575 8577 8578 8580 8581 8583 8584 8586 8587 5010 atoms in group subset_H(H2O) group subset_H(H2O) id 8589 8590 8592 8593 8595 8596 8598 8599 8601 8602 5020 atoms in group subset_H(H2O) group subset_H(H2O) id 8604 8605 8607 8608 8610 8611 8613 8614 8616 8617 5030 atoms in group subset_H(H2O) group subset_H(H2O) id 8619 8620 8622 8623 8625 8626 8628 8629 8631 8632 5040 atoms in group subset_H(H2O) group subset_H(H2O) id 8634 8635 8637 8638 8640 8641 8643 8644 8646 8647 5050 atoms in group subset_H(H2O) group subset_H(H2O) id 8649 8650 8652 8653 8655 8656 8658 8659 8661 8662 5060 atoms in group subset_H(H2O) group subset_H(H2O) id 8664 8665 8667 8668 8670 8671 8673 8674 8676 8677 5070 atoms in group subset_H(H2O) group subset_H(H2O) id 8679 8680 8682 8683 8685 8686 8688 8689 8691 8692 5080 atoms in group subset_H(H2O) group subset_H(H2O) id 8694 8695 8697 8698 8700 8701 8703 8704 8706 8707 5090 atoms in group subset_H(H2O) group subset_H(H2O) id 8709 8710 8712 8713 8715 8716 8718 8719 8721 8722 5100 atoms in group subset_H(H2O) group subset_H(H2O) id 8724 8725 8727 8728 8730 8731 8733 8734 8736 8737 5110 atoms in group subset_H(H2O) group subset_H(H2O) id 8739 8740 8742 8743 8745 8746 8748 8749 8751 8752 5120 atoms in group subset_H(H2O) group subset_H(H2O) id 8754 8755 8757 8758 8760 8761 8763 8764 8766 8767 5130 atoms in group subset_H(H2O) group subset_H(H2O) id 8769 8770 8772 8773 8775 8776 8778 8779 8781 8782 5140 atoms in group subset_H(H2O) group subset_H(H2O) id 8784 8785 8787 8788 8790 8791 8793 8794 8796 8797 5150 atoms in group subset_H(H2O) group subset_H(H2O) id 8799 8800 8802 8803 8805 8806 8808 8809 8811 8812 5160 atoms in group subset_H(H2O) group subset_H(H2O) id 8814 8815 8817 8818 8820 8821 8823 8824 8826 8827 5170 atoms in group subset_H(H2O) group subset_H(H2O) id 8829 8830 8832 8833 8835 8836 8838 8839 8841 8842 5180 atoms in group subset_H(H2O) group subset_H(H2O) id 8844 8845 8847 8848 8850 8851 8853 8854 8856 8857 5190 atoms in group subset_H(H2O) group subset_H(H2O) id 8859 8860 8862 8863 8865 8866 8868 8869 8871 8872 5200 atoms in group subset_H(H2O) group subset_H(H2O) id 8874 8875 8877 8878 8880 8881 8883 8884 8886 8887 5210 atoms in group subset_H(H2O) group subset_H(H2O) id 8889 8890 8892 8893 8895 8896 8898 8899 8901 8902 5220 atoms in group subset_H(H2O) group subset_H(H2O) id 8904 8905 8907 8908 8910 8911 8913 8914 8916 8917 5230 atoms in group subset_H(H2O) group subset_H(H2O) id 8919 8920 8922 8923 8925 8926 8928 8929 8931 8932 5240 atoms in group subset_H(H2O) group subset_H(H2O) id 8934 8935 8937 8938 8940 8941 8943 8944 8946 8947 5250 atoms in group subset_H(H2O) group subset_H(H2O) id 8949 8950 8952 8953 8955 8956 8958 8959 8961 8962 5260 atoms in group subset_H(H2O) group subset_H(H2O) id 8964 8965 8967 8968 8970 8971 8973 8974 8976 8977 5270 atoms in group subset_H(H2O) group subset_H(H2O) id 8979 8980 8982 8983 8985 8986 8988 8989 8991 8992 5280 atoms in group subset_H(H2O) group subset_H(H2O) id 8994 8995 8997 8998 9000 9001 9003 9004 9006 9007 5290 atoms in group subset_H(H2O) group subset_H(H2O) id 9009 9010 9012 9013 9015 9016 9018 9019 9021 9022 5300 atoms in group subset_H(H2O) group subset_H(H2O) id 9024 9025 9027 9028 9030 9031 9033 9034 9036 9037 5310 atoms in group subset_H(H2O) group subset_H(H2O) id 9039 9040 9042 9043 9045 9046 9048 9049 9051 9052 5320 atoms in group subset_H(H2O) group subset_H(H2O) id 9054 9055 9057 9058 9060 9061 9063 9064 9066 9067 5330 atoms in group subset_H(H2O) group subset_H(H2O) id 9069 9070 9072 9073 9075 9076 9078 9079 9081 9082 5340 atoms in group subset_H(H2O) group subset_H(H2O) id 9084 9085 9087 9088 9090 9091 9093 9094 9096 9097 5350 atoms in group subset_H(H2O) group subset_H(H2O) id 9099 9100 9102 9103 9105 9106 9108 9109 9111 9112 5360 atoms in group subset_H(H2O) group subset_H(H2O) id 9114 9115 9117 9118 9120 9121 9123 9124 9126 9127 5370 atoms in group subset_H(H2O) group subset_H(H2O) id 9129 9130 9132 9133 9135 9136 9138 9139 9141 9142 5380 atoms in group subset_H(H2O) group subset_H(H2O) id 9144 9145 9147 9148 9150 9151 9153 9154 9156 9157 5390 atoms in group subset_H(H2O) group subset_H(H2O) id 9159 9160 9162 9163 9165 9166 9168 9169 9171 9172 5400 atoms in group subset_H(H2O) group subset_H(H2O) id 9174 9175 9177 9178 9180 9181 9183 9184 9186 9187 5410 atoms in group subset_H(H2O) group subset_H(H2O) id 9189 9190 9192 9193 9195 9196 9198 9199 9201 9202 5420 atoms in group subset_H(H2O) group subset_H(H2O) id 9204 9205 9207 9208 9210 9211 9213 9214 9216 9217 5430 atoms in group subset_H(H2O) group subset_H(H2O) id 9219 9220 9222 9223 9225 9226 9228 9229 9231 9232 5440 atoms in group subset_H(H2O) group subset_H(H2O) id 9234 9235 9237 9238 9240 9241 9243 9244 9246 9247 5450 atoms in group subset_H(H2O) group subset_H(H2O) id 9249 9250 9252 9253 9255 9256 9258 9259 9261 9262 5460 atoms in group subset_H(H2O) group subset_H(H2O) id 9264 9265 9267 9268 9270 9271 9273 9274 9276 9277 5470 atoms in group subset_H(H2O) group subset_H(H2O) id 9279 9280 9282 9283 9285 9286 9288 9289 9291 9292 5480 atoms in group subset_H(H2O) group subset_H(H2O) id 9294 9295 9297 9298 9300 9301 9303 9304 9306 9307 5490 atoms in group subset_H(H2O) group subset_H(H2O) id 9309 9310 9312 9313 9315 9316 9318 9319 9321 9322 5500 atoms in group subset_H(H2O) group subset_H(H2O) id 9324 9325 9327 9328 9330 9331 9333 9334 9336 9337 5510 atoms in group subset_H(H2O) group subset_H(H2O) id 9339 9340 9342 9343 9345 9346 9348 9349 9351 9352 5520 atoms in group subset_H(H2O) group subset_H(H2O) id 9354 9355 9357 9358 9360 9361 9363 9364 9366 9367 5530 atoms in group subset_H(H2O) group subset_H(H2O) id 9369 9370 9372 9373 9375 9376 9378 9379 9381 9382 5540 atoms in group subset_H(H2O) group subset_H(H2O) id 9384 9385 9387 9388 9390 9391 9393 9394 9396 9397 5550 atoms in group subset_H(H2O) group subset_H(H2O) id 9399 9400 9402 9403 9405 9406 9408 9409 9411 9412 5560 atoms in group subset_H(H2O) group subset_H(H2O) id 9414 9415 9417 9418 9420 9421 9423 9424 9426 9427 5570 atoms in group subset_H(H2O) group subset_H(H2O) id 9429 9430 9432 9433 9435 9436 9438 9439 9441 9442 5580 atoms in group subset_H(H2O) group subset_H(H2O) id 9444 9445 9447 9448 9450 9451 9453 9454 9456 9457 5590 atoms in group subset_H(H2O) group subset_H(H2O) id 9459 9460 9462 9463 9465 9466 9468 9469 9471 9472 5600 atoms in group subset_H(H2O) group subset_H(H2O) id 9474 9475 9477 9478 9480 9481 9483 9484 9486 9487 5610 atoms in group subset_H(H2O) group subset_H(H2O) id 9489 9490 9492 9493 9495 9496 9498 9499 9501 9502 5620 atoms in group subset_H(H2O) group subset_H(H2O) id 9504 9505 9507 9508 9510 9511 9513 9514 9516 9517 5630 atoms in group subset_H(H2O) group subset_H(H2O) id 9519 9520 9522 9523 9525 9526 9528 9529 9531 9532 5640 atoms in group subset_H(H2O) group subset_H(H2O) id 9534 9535 9537 9538 9540 9541 9543 9544 9546 9547 5650 atoms in group subset_H(H2O) group subset_H(H2O) id 9549 9550 9552 9553 9555 9556 9558 9559 9561 9562 5660 atoms in group subset_H(H2O) group subset_H(H2O) id 9564 9565 9567 9568 9570 9571 9573 9574 9576 9577 5670 atoms in group subset_H(H2O) group subset_H(H2O) id 9579 9580 9582 9583 9585 9586 9588 9589 9591 9592 5680 atoms in group subset_H(H2O) group subset_H(H2O) id 9594 9595 9597 9598 9600 9601 9603 9604 9606 9607 5690 atoms in group subset_H(H2O) group subset_H(H2O) id 9609 9610 9612 9613 9615 9616 9618 9619 9621 9622 5700 atoms in group subset_H(H2O) group subset_H(H2O) id 9624 9625 9627 9628 9630 9631 9633 9634 9636 9637 5710 atoms in group subset_H(H2O) group subset_H(H2O) id 9639 9640 9642 9643 9645 9646 9648 9649 9651 9652 5720 atoms in group subset_H(H2O) group subset_H(H2O) id 9654 9655 9657 9658 9660 9661 9663 9664 9666 9667 5730 atoms in group subset_H(H2O) group subset_H(H2O) id 9669 9670 9672 9673 9675 9676 9678 9679 9681 9682 5740 atoms in group subset_H(H2O) group subset_H(H2O) id 9684 9685 9687 9688 9690 9691 9693 9694 9696 9697 5750 atoms in group subset_H(H2O) group subset_H(H2O) id 9699 9700 9702 9703 9705 9706 9708 9709 9711 9712 5760 atoms in group subset_H(H2O) group subset_H(H2O) id 9714 9715 9717 9718 9720 9721 9723 9724 9726 9727 5770 atoms in group subset_H(H2O) group subset_H(H2O) id 9729 9730 9732 9733 9735 9736 9738 9739 9741 9742 5780 atoms in group subset_H(H2O) group subset_H(H2O) id 9744 9745 9747 9748 9750 9751 9753 9754 9756 9757 5790 atoms in group subset_H(H2O) group subset_H(H2O) id 9759 9760 9762 9763 9765 9766 9768 9769 9771 9772 5800 atoms in group subset_H(H2O) group subset_H(H2O) id 9774 9775 9777 9778 9780 9781 9783 9784 9786 9787 5810 atoms in group subset_H(H2O) group subset_H(H2O) id 9789 9790 9792 9793 9795 9796 9798 9799 9801 9802 5820 atoms in group subset_H(H2O) group subset_H(H2O) id 9804 9805 9807 9808 9810 9811 9813 9814 9816 9817 5830 atoms in group subset_H(H2O) group subset_H(H2O) id 9819 9820 9822 9823 9825 9826 9828 9829 9831 9832 5840 atoms in group subset_H(H2O) group subset_H(H2O) id 9834 9835 9837 9838 9840 9841 9843 9844 9846 9847 5850 atoms in group subset_H(H2O) group subset_H(H2O) id 9849 9850 9852 9853 9855 9856 9858 9859 9861 9862 5860 atoms in group subset_H(H2O) group subset_H(H2O) id 9864 9865 9867 9868 9870 9871 9873 9874 9876 9877 5870 atoms in group subset_H(H2O) group subset_H(H2O) id 9879 9880 9882 9883 9885 9886 9888 9889 9891 9892 5880 atoms in group subset_H(H2O) group subset_H(H2O) id 9894 9895 9897 9898 9900 9901 9903 9904 9906 9907 5890 atoms in group subset_H(H2O) group subset_H(H2O) id 9909 9910 9912 9913 9915 9916 9918 9919 9921 9922 5900 atoms in group subset_H(H2O) group subset_H(H2O) id 9924 9925 9927 9928 9930 9931 9933 9934 9936 9937 5910 atoms in group subset_H(H2O) group subset_H(H2O) id 9939 9940 9942 9943 9945 9946 9948 9949 9951 9952 5920 atoms in group subset_H(H2O) group subset_H(H2O) id 9954 9955 9957 9958 9960 9961 9963 9964 9966 9967 5930 atoms in group subset_H(H2O) group subset_H(H2O) id 9969 9970 9972 9973 9975 9976 9978 9979 9981 9982 5940 atoms in group subset_H(H2O) group subset_H(H2O) id 9984 9985 9987 9988 9990 9991 9993 9994 9996 9997 5950 atoms in group subset_H(H2O) group subset_H(H2O) id 9999 10000 10002 10003 10005 10006 10008 10009 10011 10012 5960 atoms in group subset_H(H2O) group subset_H(H2O) id 10014 10015 10017 10018 10020 10021 10023 10024 10026 10027 5970 atoms in group subset_H(H2O) group subset_H(H2O) id 10029 10030 10032 10033 10035 10036 10038 10039 10041 10042 5980 atoms in group subset_H(H2O) group subset_H(H2O) id 10044 10045 10047 10048 10050 10051 10053 10054 10056 10057 5990 atoms in group subset_H(H2O) group subset_H(H2O) id 10059 10060 10062 10063 10065 10066 10068 10069 10071 10072 6000 atoms in group subset_H(H2O) group subset_H(H2O) id 10074 10075 10077 10078 10080 10081 10083 10084 10086 10087 6010 atoms in group subset_H(H2O) group subset_H(H2O) id 10089 10090 10092 10093 10095 10096 10098 10099 10101 10102 6020 atoms in group subset_H(H2O) group subset_H(H2O) id 10104 10105 10107 10108 10110 10111 10113 10114 10116 10117 6030 atoms in group subset_H(H2O) group subset_H(H2O) id 10119 10120 10122 10123 10125 10126 10128 10129 10131 10132 6040 atoms in group subset_H(H2O) group subset_H(H2O) id 10134 10135 10137 10138 10140 10141 10143 10144 10146 10147 6050 atoms in group subset_H(H2O) group subset_H(H2O) id 10149 10150 10152 10153 10155 10156 10158 10159 10161 10162 6060 atoms in group subset_H(H2O) group subset_H(H2O) id 10164 10165 10167 10168 10170 10171 10173 10174 10176 10177 6070 atoms in group subset_H(H2O) group subset_H(H2O) id 10179 10180 10182 10183 10185 10186 10188 10189 10191 10192 6080 atoms in group subset_H(H2O) group subset_H(H2O) id 10194 10195 10197 10198 10200 10201 10203 10204 10206 10207 6090 atoms in group subset_H(H2O) group subset_H(H2O) id 10209 10210 10212 10213 10215 10216 10218 10219 10221 10222 6100 atoms in group subset_H(H2O) group subset_H(H2O) id 10224 10225 10227 10228 10230 10231 10233 10234 10236 10237 6110 atoms in group subset_H(H2O) group subset_H(H2O) id 10239 10240 10242 10243 10245 10246 10248 10249 10251 10252 6120 atoms in group subset_H(H2O) group subset_H(H2O) id 10254 10255 10257 10258 10260 10261 10263 10264 10266 10267 6130 atoms in group subset_H(H2O) group subset_H(H2O) id 10269 10270 10272 10273 10275 10276 10278 10279 10281 10282 6140 atoms in group subset_H(H2O) group subset_H(H2O) id 10284 10285 10287 10288 10290 10291 10293 10294 10296 10297 6150 atoms in group subset_H(H2O) group subset_H(H2O) id 10299 10300 10302 10303 10305 10306 10308 10309 10311 10312 6160 atoms in group subset_H(H2O) group subset_H(H2O) id 10314 10315 10317 10318 10320 10321 10323 10324 10326 10327 6170 atoms in group subset_H(H2O) group subset_H(H2O) id 10329 10330 10332 10333 10335 10336 10338 10339 10341 10342 6180 atoms in group subset_H(H2O) group subset_H(H2O) id 10344 10345 10347 10348 10350 10351 10353 10354 10356 10357 6190 atoms in group subset_H(H2O) group subset_H(H2O) id 10359 10360 10362 10363 10365 10366 10368 10369 10371 10372 6200 atoms in group subset_H(H2O) group subset_H(H2O) id 10374 10375 10377 10378 10380 10381 10383 10384 10386 10387 6210 atoms in group subset_H(H2O) group subset_H(H2O) id 10389 10390 10392 10393 10395 10396 10398 10399 10401 10402 6220 atoms in group subset_H(H2O) group subset_H(H2O) id 10404 10405 10407 10408 10410 10411 10413 10414 10416 10417 6230 atoms in group subset_H(H2O) group subset_H(H2O) id 10419 10420 10422 10423 10425 10426 10428 10429 10431 10432 6240 atoms in group subset_H(H2O) group subset_H(H2O) id 10434 10435 10437 10438 10440 10441 10443 10444 10446 10447 6250 atoms in group subset_H(H2O) group subset_H(H2O) id 10449 10450 10452 10453 10455 10456 10458 10459 10461 10462 6260 atoms in group subset_H(H2O) group subset_H(H2O) id 10464 10465 10467 10468 10470 10471 10473 10474 10476 10477 6270 atoms in group subset_H(H2O) group subset_H(H2O) id 10479 10480 10482 10483 10485 10486 10488 10489 10491 10492 6280 atoms in group subset_H(H2O) group subset_H(H2O) id 10494 10495 10497 10498 10500 10501 10503 10504 10506 10507 6290 atoms in group subset_H(H2O) group subset_H(H2O) id 10509 10510 10512 10513 10515 10516 10518 10519 10521 10522 6300 atoms in group subset_H(H2O) group subset_H(H2O) id 10524 10525 10527 10528 10530 10531 10533 10534 10536 10537 6310 atoms in group subset_H(H2O) group subset_H(H2O) id 10539 10540 10542 10543 10545 10546 10548 10549 10551 10552 6320 atoms in group subset_H(H2O) group subset_H(H2O) id 10554 10555 10557 10558 10560 10561 10563 10564 10566 10567 6330 atoms in group subset_H(H2O) group subset_H(H2O) id 10569 10570 10572 10573 10575 10576 10578 10579 10581 10582 6340 atoms in group subset_H(H2O) group subset_H(H2O) id 10584 10585 10587 10588 10590 10591 10593 10594 10596 10597 6350 atoms in group subset_H(H2O) group subset_H(H2O) id 10599 10600 10602 10603 10605 10606 10608 10609 10611 10612 6360 atoms in group subset_H(H2O) group subset_H(H2O) id 10614 10615 10617 10618 10620 10621 10623 10624 10626 10627 6370 atoms in group subset_H(H2O) group subset_H(H2O) id 10629 10630 10632 10633 10635 10636 10638 10639 10641 10642 6380 atoms in group subset_H(H2O) group subset_H(H2O) id 10644 10645 10647 10648 10650 10651 10653 10654 10656 10657 6390 atoms in group subset_H(H2O) group subset_H(H2O) id 10659 10660 10662 10663 10665 10666 10668 10669 10671 10672 6400 atoms in group subset_H(H2O) group subset_H(H2O) id 10674 10675 10677 10678 10680 10681 10683 10684 10686 10687 6410 atoms in group subset_H(H2O) group subset_H(H2O) id 10689 10690 10692 10693 10695 10696 10698 10699 10701 10702 6420 atoms in group subset_H(H2O) group subset_H(H2O) id 10704 10705 10707 10708 10710 10711 10713 10714 10716 10717 6430 atoms in group subset_H(H2O) group subset_H(H2O) id 10719 10720 10722 10723 10725 10726 10728 10729 10731 10732 6440 atoms in group subset_H(H2O) group subset_H(H2O) id 10734 10735 10737 10738 10740 10741 10743 10744 10746 10747 6450 atoms in group subset_H(H2O) group subset_H(H2O) id 10749 10750 10752 10753 10755 10756 10758 10759 10761 10762 6460 atoms in group subset_H(H2O) group subset_H(H2O) id 10764 10765 10767 10768 10770 10771 10773 10774 10776 10777 6470 atoms in group subset_H(H2O) group subset_H(H2O) id 10779 10780 10782 10783 10785 10786 10788 10789 10791 10792 6480 atoms in group subset_H(H2O) group subset_H(H2O) id 10794 10795 10797 10798 10800 10801 10803 10804 10806 10807 6490 atoms in group subset_H(H2O) group subset_H(H2O) id 10809 10810 10812 10813 10815 10816 10818 10819 10821 10822 6500 atoms in group subset_H(H2O) group subset_H(H2O) id 10824 10825 10827 10828 10830 10831 10833 10834 10836 10837 6510 atoms in group subset_H(H2O) group subset_H(H2O) id 10839 10840 10842 10843 10845 10846 10848 10849 10851 10852 6520 atoms in group subset_H(H2O) group subset_H(H2O) id 10854 10855 10857 10858 10860 10861 10863 10864 10866 10867 6530 atoms in group subset_H(H2O) group subset_H(H2O) id 10869 10870 10872 10873 10875 10876 10878 10879 10881 10882 6540 atoms in group subset_H(H2O) group subset_H(H2O) id 10884 10885 10887 10888 10890 10891 10893 10894 10896 10897 6550 atoms in group subset_H(H2O) group subset_H(H2O) id 10899 10900 10902 10903 10905 10906 10908 10909 10911 10912 6560 atoms in group subset_H(H2O) group subset_H(H2O) id 10914 10915 10917 10918 10920 10921 10923 10924 10926 10927 6570 atoms in group subset_H(H2O) group subset_H(H2O) id 10929 10930 10932 10933 10935 10936 10938 10939 10941 10942 6580 atoms in group subset_H(H2O) group subset_H(H2O) id 10944 10945 10947 10948 10950 10951 10953 10954 10956 10957 6590 atoms in group subset_H(H2O) group subset_H(H2O) id 10959 10960 10962 10963 10965 10966 10968 10969 10971 10972 6600 atoms in group subset_H(H2O) group subset_H(H2O) id 10974 10975 10977 10978 10980 10981 10983 10984 10986 10987 6610 atoms in group subset_H(H2O) group subset_H(H2O) id 10989 10990 10992 10993 10995 10996 10998 10999 11001 11002 6620 atoms in group subset_H(H2O) group subset_H(H2O) id 11004 11005 11007 11008 11010 11011 11013 11014 11016 11017 6630 atoms in group subset_H(H2O) group subset_H(H2O) id 11019 11020 11022 11023 11025 11026 11028 11029 11031 11032 6640 atoms in group subset_H(H2O) group subset_H(H2O) id 11034 11035 11037 11038 11040 11041 11043 11044 11046 11047 6650 atoms in group subset_H(H2O) group subset_H(H2O) id 11049 11050 11052 11053 11055 11056 11058 11059 11061 11062 6660 atoms in group subset_H(H2O) group subset_H(H2O) id 11064 11065 11067 11068 11070 11071 11073 11074 11076 11077 6670 atoms in group subset_H(H2O) group subset_H(H2O) id 11079 11080 11082 11083 11085 11086 11088 11089 11091 11092 6680 atoms in group subset_H(H2O) group subset_H(H2O) id 11094 11095 11097 11098 11100 11101 11103 11104 11106 11107 6690 atoms in group subset_H(H2O) group subset_H(H2O) id 11109 11110 11112 11113 11115 11116 11118 11119 11121 11122 6700 atoms in group subset_H(H2O) group subset_H(H2O) id 11124 11125 11127 11128 11130 11131 11133 11134 11136 11137 6710 atoms in group subset_H(H2O) group subset_H(H2O) id 11139 11140 11142 11143 11145 11146 11148 11149 11151 11152 6720 atoms in group subset_H(H2O) group subset_H(H2O) id 11154 11155 11157 11158 11160 11161 11163 11164 11166 11167 6730 atoms in group subset_H(H2O) group subset_H(H2O) id 11169 11170 11172 11173 11175 11176 11178 11179 11181 11182 6740 atoms in group subset_H(H2O) group subset_H(H2O) id 11184 11185 11187 11188 11190 11191 11193 11194 11196 11197 6750 atoms in group subset_H(H2O) group subset_H(H2O) id 11199 11200 11202 11203 11205 11206 11208 11209 11211 11212 6760 atoms in group subset_H(H2O) group subset_H(H2O) id 11214 11215 11217 11218 11220 11221 11223 11224 11226 11227 6770 atoms in group subset_H(H2O) group subset_H(H2O) id 11229 11230 11232 11233 11235 11236 11238 11239 11241 11242 6780 atoms in group subset_H(H2O) group subset_H(H2O) id 11244 11245 11247 11248 11250 11251 11253 11254 11256 11257 6790 atoms in group subset_H(H2O) group subset_H(H2O) id 11259 11260 11262 11263 11265 11266 11268 11269 11271 11272 6800 atoms in group subset_H(H2O) group subset_H(H2O) id 11274 11275 11277 11278 11280 11281 11283 11284 11286 11287 6810 atoms in group subset_H(H2O) group subset_H(H2O) id 11289 11290 11292 11293 11295 11296 11298 11299 11301 11302 6820 atoms in group subset_H(H2O) group subset_H(H2O) id 11304 11305 11307 11308 11310 11311 11313 11314 11316 11317 6830 atoms in group subset_H(H2O) group subset_H(H2O) id 11319 11320 11322 11323 11325 11326 11328 11329 11331 11332 6840 atoms in group subset_H(H2O) group subset_H(H2O) id 11334 11335 11337 11338 11340 11341 11343 11344 11346 11347 6850 atoms in group subset_H(H2O) group subset_H(H2O) id 11349 11350 11352 11353 11355 11356 11358 11359 11361 11362 6860 atoms in group subset_H(H2O) group subset_H(H2O) id 11364 11365 11367 11368 11370 11371 11373 11374 11376 11377 6870 atoms in group subset_H(H2O) group subset_H(H2O) id 11379 11380 11382 11383 11385 11386 11388 11389 11391 11392 6880 atoms in group subset_H(H2O) group subset_H(H2O) id 11394 11395 11397 11398 11400 11401 11403 11404 11406 11407 6890 atoms in group subset_H(H2O) group subset_H(H2O) id 11409 11410 11412 11413 11415 11416 11418 11419 11421 11422 6900 atoms in group subset_H(H2O) group subset_H(H2O) id 11424 11425 11427 11428 11430 11431 11433 11434 11436 11437 6910 atoms in group subset_H(H2O) group subset_H(H2O) id 11439 11440 11442 11443 11445 11446 11448 11449 11451 11452 6920 atoms in group subset_H(H2O) group subset_H(H2O) id 11454 11455 11457 11458 11460 11461 11463 11464 11466 11467 6930 atoms in group subset_H(H2O) group subset_H(H2O) id 11469 11470 11472 11473 11475 11476 11478 11479 11481 11482 6940 atoms in group subset_H(H2O) group subset_H(H2O) id 11484 11485 11487 11488 11490 11491 11493 11494 11496 11497 6950 atoms in group subset_H(H2O) group subset_H(H2O) id 11499 11500 11502 11503 11505 11506 11508 11509 11511 11512 6960 atoms in group subset_H(H2O) group subset_H(H2O) id 11514 11515 11517 11518 11520 11521 11523 11524 11526 11527 6970 atoms in group subset_H(H2O) group subset_H(H2O) id 11529 11530 11532 11533 11535 11536 11538 11539 11541 11542 6980 atoms in group subset_H(H2O) group subset_H(H2O) id 11544 11545 11547 11548 11550 11551 11553 11554 11556 11557 6990 atoms in group subset_H(H2O) group subset_H(H2O) id 11559 11560 11562 11563 11565 11566 11568 11569 11571 11572 7000 atoms in group subset_H(H2O) group subset_H(H2O) id 11574 11575 11577 11578 11580 11581 11583 11584 11586 11587 7010 atoms in group subset_H(H2O) group subset_H(H2O) id 11589 11590 11592 11593 11595 11596 11598 11599 11601 11602 7020 atoms in group subset_H(H2O) group subset_H(H2O) id 11604 11605 11607 11608 11610 11611 11613 11614 11616 11617 7030 atoms in group subset_H(H2O) group subset_H(H2O) id 11619 11620 11622 11623 11625 11626 11628 11629 11631 11632 7040 atoms in group subset_H(H2O) group subset_H(H2O) id 11634 11635 11637 11638 11640 11641 11643 11644 11646 11647 7050 atoms in group subset_H(H2O) group subset_H(H2O) id 11649 11650 11652 11653 11655 11656 11658 11659 11661 11662 7060 atoms in group subset_H(H2O) group subset_H(H2O) id 11664 11665 11667 11668 11670 11671 11673 11674 11676 11677 7070 atoms in group subset_H(H2O) group subset_H(H2O) id 11679 11680 11682 11683 11685 11686 11688 11689 11691 11692 7080 atoms in group subset_H(H2O) group subset_H(H2O) id 11694 11695 11697 11698 11700 11701 11703 11704 11706 11707 7090 atoms in group subset_H(H2O) group subset_H(H2O) id 11709 11710 11712 11713 11715 11716 11718 11719 11721 11722 7100 atoms in group subset_H(H2O) group subset_H(H2O) id 11724 11725 11727 11728 11730 11731 11733 11734 11736 11737 7110 atoms in group subset_H(H2O) group subset_H(H2O) id 11739 11740 11742 11743 11745 11746 11748 11749 11751 11752 7120 atoms in group subset_H(H2O) group subset_H(H2O) id 11754 11755 11757 11758 11760 11761 11763 11764 11766 11767 7130 atoms in group subset_H(H2O) group subset_H(H2O) id 11769 11770 11772 11773 11775 11776 11778 11779 11781 11782 7140 atoms in group subset_H(H2O) group subset_H(H2O) id 11784 11785 11787 11788 11790 11791 11793 11794 11796 11797 7150 atoms in group subset_H(H2O) group subset_H(H2O) id 11799 11800 11802 11803 11805 11806 11808 11809 11811 11812 7160 atoms in group subset_H(H2O) group subset_H(H2O) id 11814 11815 11817 11818 11820 11821 11823 11824 11826 11827 7170 atoms in group subset_H(H2O) group subset_H(H2O) id 11829 11830 11832 11833 11835 11836 11838 11839 11841 11842 7180 atoms in group subset_H(H2O) group subset_H(H2O) id 11844 11845 11847 11848 11850 11851 11853 11854 11856 11857 7190 atoms in group subset_H(H2O) group subset_H(H2O) id 11859 11860 11862 11863 11865 11866 11868 11869 11871 11872 7200 atoms in group subset_H(H2O) group subset_H(H2O) id 11874 11875 11877 11878 11880 11881 11883 11884 11886 11887 7210 atoms in group subset_H(H2O) group subset_H(H2O) id 11889 11890 11892 11893 11895 11896 11898 11899 11901 11902 7220 atoms in group subset_H(H2O) group subset_H(H2O) id 11904 11905 11907 11908 11910 11911 11913 11914 11916 11917 7230 atoms in group subset_H(H2O) group subset_H(H2O) id 11919 11920 11922 11923 11925 11926 11928 11929 11931 11932 7240 atoms in group subset_H(H2O) group subset_H(H2O) id 11934 11935 11937 11938 11940 11941 11943 11944 11946 11947 7250 atoms in group subset_H(H2O) group subset_H(H2O) id 11949 11950 11952 11953 11955 11956 11958 11959 11961 11962 7260 atoms in group subset_H(H2O) group subset_H(H2O) id 11964 11965 11967 11968 11970 11971 11973 11974 11976 11977 7270 atoms in group subset_H(H2O) group subset_H(H2O) id 11979 11980 11982 11983 11985 11986 11988 11989 11991 11992 7280 atoms in group subset_H(H2O) group subset_H(H2O) id 11994 11995 11997 11998 12000 12001 12003 12004 12006 12007 7290 atoms in group subset_H(H2O) group subset_H(H2O) id 12009 12010 12012 12013 12015 12016 12018 12019 12021 12022 7300 atoms in group subset_H(H2O) group subset_H(H2O) id 12024 12025 12027 12028 12030 12031 12033 12034 12036 12037 7310 atoms in group subset_H(H2O) group subset_H(H2O) id 12039 12040 12042 12043 12045 12046 12048 12049 12051 12052 7320 atoms in group subset_H(H2O) group subset_H(H2O) id 12054 12055 12057 12058 12060 12061 12063 12064 12066 12067 7330 atoms in group subset_H(H2O) group subset_H(H2O) id 12069 12070 12072 12073 12075 12076 12078 12079 12081 12082 7340 atoms in group subset_H(H2O) group subset_H(H2O) id 12084 12085 12087 12088 12090 12091 12093 12094 12096 12097 7350 atoms in group subset_H(H2O) group subset_H(H2O) id 12099 12100 12102 12103 12105 12106 12108 12109 12111 12112 7360 atoms in group subset_H(H2O) group subset_H(H2O) id 12114 12115 12117 12118 12120 12121 12123 12124 12126 12127 7370 atoms in group subset_H(H2O) group subset_H(H2O) id 12129 12130 12132 12133 12135 12136 12138 12139 12141 12142 7380 atoms in group subset_H(H2O) group subset_H(H2O) id 12144 12145 12147 12148 12150 12151 12153 12154 12156 12157 7390 atoms in group subset_H(H2O) group subset_H(H2O) id 12159 12160 12162 12163 12165 12166 12168 12169 12171 12172 7400 atoms in group subset_H(H2O) group subset_H(H2O) id 12174 12175 12177 12178 12180 12181 12183 12184 12186 12187 7410 atoms in group subset_H(H2O) group subset_H(H2O) id 12189 12190 12192 12193 12195 12196 12198 12199 12201 12202 7420 atoms in group subset_H(H2O) group subset_H(H2O) id 12204 12205 12207 12208 12210 12211 12213 12214 12216 12217 7430 atoms in group subset_H(H2O) group subset_H(H2O) id 12219 12220 12222 12223 12225 12226 12228 12229 12231 12232 7440 atoms in group subset_H(H2O) group subset_H(H2O) id 12234 12235 12237 12238 12240 12241 12243 12244 12246 12247 7450 atoms in group subset_H(H2O) group subset_H(H2O) id 12249 12250 12252 12253 12255 12256 12258 12259 12261 12262 7460 atoms in group subset_H(H2O) group subset_H(H2O) id 12264 12265 12267 12268 12270 12271 12273 12274 12276 12277 7470 atoms in group subset_H(H2O) group subset_H(H2O) id 12279 12280 12282 12283 12285 12286 12288 12289 12291 12292 7480 atoms in group subset_H(H2O) group subset_H(H2O) id 12294 12295 12297 12298 12300 12301 12303 12304 12306 12307 7490 atoms in group subset_H(H2O) group subset_H(H2O) id 12309 12310 12312 12313 12315 12316 12318 12319 12321 12322 7500 atoms in group subset_H(H2O) group subset_H(H2O) id 12324 12325 12327 12328 12330 12331 12333 12334 12336 12337 7510 atoms in group subset_H(H2O) group subset_H(H2O) id 12339 12340 12342 12343 12345 12346 12348 12349 12351 12352 7520 atoms in group subset_H(H2O) group subset_H(H2O) id 12354 12355 12357 12358 12360 12361 12363 12364 12366 12367 7530 atoms in group subset_H(H2O) group subset_H(H2O) id 12369 12370 12372 12373 12375 12376 12378 12379 12381 12382 7540 atoms in group subset_H(H2O) group subset_H(H2O) id 12384 12385 12387 12388 12390 12391 12393 12394 12396 12397 7550 atoms in group subset_H(H2O) group subset_H(H2O) id 12399 12400 12402 12403 12405 12406 12408 12409 12411 12412 7560 atoms in group subset_H(H2O) group subset_H(H2O) id 12414 12415 12417 12418 12420 12421 12423 12424 12426 12427 7570 atoms in group subset_H(H2O) group subset_H(H2O) id 12429 12430 12432 12433 12435 12436 12438 12439 12441 12442 7580 atoms in group subset_H(H2O) group subset_H(H2O) id 12444 12445 12447 12448 12450 12451 12453 12454 12456 12457 7590 atoms in group subset_H(H2O) group subset_H(H2O) id 12459 12460 12462 12463 12465 12466 12468 12469 12471 12472 7600 atoms in group subset_H(H2O) group subset_H(H2O) id 12474 12475 12477 12478 12480 12481 12483 12484 12486 12487 7610 atoms in group subset_H(H2O) group subset_H(H2O) id 12489 12490 12492 12493 12495 12496 12498 12499 12501 12502 7620 atoms in group subset_H(H2O) group subset_H(H2O) id 12504 12505 12507 12508 12510 12511 12513 12514 12516 12517 7630 atoms in group subset_H(H2O) group subset_H(H2O) id 12519 12520 12522 12523 12525 12526 12528 12529 12531 12532 7640 atoms in group subset_H(H2O) group subset_H(H2O) id 12534 12535 12537 12538 12540 12541 12543 12544 12546 12547 7650 atoms in group subset_H(H2O) group subset_H(H2O) id 12549 12550 12552 12553 12555 12556 12558 12559 12561 12562 7660 atoms in group subset_H(H2O) group subset_H(H2O) id 12564 12565 12567 12568 12570 12571 12573 12574 12576 12577 7670 atoms in group subset_H(H2O) group subset_H(H2O) id 12579 12580 12582 12583 12585 12586 12588 12589 12591 12592 7680 atoms in group subset_H(H2O) group subset_H(H2O) id 12594 12595 12597 12598 12600 12601 12603 12604 12606 12607 7690 atoms in group subset_H(H2O) group subset_H(H2O) id 12609 12610 12612 12613 12615 12616 12618 12619 12621 12622 7700 atoms in group subset_H(H2O) group subset_H(H2O) id 12624 12625 12627 12628 12630 12631 12633 12634 12636 12637 7710 atoms in group subset_H(H2O) group subset_H(H2O) id 12639 12640 12642 12643 12645 12646 12648 12649 12651 12652 7720 atoms in group subset_H(H2O) group subset_H(H2O) id 12654 12655 12657 12658 12660 12661 12663 12664 12666 12667 7730 atoms in group subset_H(H2O) group subset_H(H2O) id 12669 12670 12672 12673 12675 12676 12678 12679 12681 12682 7740 atoms in group subset_H(H2O) group subset_H(H2O) id 12684 12685 12687 12688 12690 12691 12693 12694 12696 12697 7750 atoms in group subset_H(H2O) group subset_H(H2O) id 12699 12700 12702 12703 12705 12706 12708 12709 12711 12712 7760 atoms in group subset_H(H2O) group subset_H(H2O) id 12714 12715 12717 12718 12720 12721 12723 12724 12726 12727 7770 atoms in group subset_H(H2O) group subset_H(H2O) id 12729 12730 12732 12733 12735 12736 12738 12739 12741 12742 7780 atoms in group subset_H(H2O) group subset_H(H2O) id 12744 12745 12747 12748 12750 12751 12753 12754 12756 12757 7790 atoms in group subset_H(H2O) group subset_H(H2O) id 12759 12760 12762 12763 12765 12766 12768 12769 12771 12772 7800 atoms in group subset_H(H2O) group subset_H(H2O) id 12774 12775 12777 12778 12780 12781 12783 12784 12786 12787 7810 atoms in group subset_H(H2O) group subset_H(H2O) id 12789 12790 12792 12793 12795 12796 12798 12799 12801 12802 7820 atoms in group subset_H(H2O) group subset_H(H2O) id 12804 12805 12807 12808 12810 12811 12813 12814 12816 12817 7830 atoms in group subset_H(H2O) group subset_H(H2O) id 12819 12820 12822 12823 12825 12826 12828 12829 12831 12832 7840 atoms in group subset_H(H2O) group subset_H(H2O) id 12834 12835 12837 12838 12840 12841 12843 12844 12846 12847 7850 atoms in group subset_H(H2O) group subset_H(H2O) id 12849 12850 12852 12853 12855 12856 12858 12859 12861 12862 7860 atoms in group subset_H(H2O) group subset_H(H2O) id 12864 12865 12867 12868 12870 12871 12873 12874 12876 12877 7870 atoms in group subset_H(H2O) group subset_H(H2O) id 12879 12880 12882 12883 12885 12886 12888 12889 12891 12892 7880 atoms in group subset_H(H2O) group subset_H(H2O) id 12894 12895 12897 12898 12900 12901 12903 12904 12906 12907 7890 atoms in group subset_H(H2O) group subset_H(H2O) id 12909 12910 12912 12913 12915 12916 12918 12919 12921 12922 7900 atoms in group subset_H(H2O) group subset_H(H2O) id 12924 12925 12927 12928 12930 12931 12933 12934 12936 12937 7910 atoms in group subset_H(H2O) group subset_H(H2O) id 12939 12940 12942 12943 12945 12946 12948 12949 12951 12952 7920 atoms in group subset_H(H2O) group subset_H(H2O) id 12954 12955 12957 12958 12960 12961 12963 12964 12966 12967 7930 atoms in group subset_H(H2O) group subset_H(H2O) id 12969 12970 12972 12973 12975 12976 12978 12979 12981 12982 7940 atoms in group subset_H(H2O) group subset_H(H2O) id 12984 12985 12987 12988 12990 12991 12993 12994 12996 12997 7950 atoms in group subset_H(H2O) group subset_H(H2O) id 12999 13000 13002 13003 13005 13006 13008 13009 13011 13012 7960 atoms in group subset_H(H2O) group subset_H(H2O) id 13014 13015 13017 13018 13020 13021 13023 13024 13026 13027 7970 atoms in group subset_H(H2O) group subset_H(H2O) id 13029 13030 13032 13033 13035 13036 13038 13039 13041 13042 7980 atoms in group subset_H(H2O) group subset_H(H2O) id 13044 13045 13047 13048 13050 13051 13053 13054 13056 13057 7990 atoms in group subset_H(H2O) group subset_H(H2O) id 13059 13060 13062 13063 13065 13066 13068 13069 13071 13072 8000 atoms in group subset_H(H2O) group subset_H(H2O) id 13074 13075 13077 13078 13080 13081 13083 13084 13086 13087 8010 atoms in group subset_H(H2O) group subset_H(H2O) id 13089 13090 13092 13093 13095 13096 13098 13099 13101 13102 8020 atoms in group subset_H(H2O) group subset_H(H2O) id 13104 13105 13107 13108 13110 13111 13113 13114 13116 13117 8030 atoms in group subset_H(H2O) group subset_H(H2O) id 13119 13120 13122 13123 13125 13126 8036 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 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0216 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32363871 grid = 48 48 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035203731 estimated relative force accuracy = 1.0601499e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 10 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) = 13.45 | 13.55 | 13.75 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 4474.2431 30229.25 111685.3 134167.59 1.2789064 -119835.01 -105332.74 -109888.14 4341.9792 688.54964 10998.346 139106.84 49.10328 49.10328 55.645058 1.5707963 1.5707963 1.5707963 1.2164492e-11 -2.7284841e-12 9.3223207e-12 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 Exceeded microiterations, alpha = 0.000391825, slope is -1244278.918586326, started at -2925673.277789192 50 6154.5942 11077.079 5960.3354 134167.59 1.2789064 -6486.6954 -4443.0835 -6951.2272 29.896473 334.1455 68.838209 -177045.52 49.10328 49.10328 55.645058 1.5707963 1.5707963 1.5707963 -5.6843419e-13 5.7553962e-13 -2.5579538e-13 Loop time of 2.11826 on 32 procs for 50 steps with 13126 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 139106.842553891 -176584.925071188 -177045.516667449 Force two-norm initial, final = 30229.25 11077.079 Force max component initial, final = 4474.2431 6154.5942 Final line search alpha, max atom move = 1.2145194e-05 0.074748737 Iterations, force evaluations = 50 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86099 | 0.97383 | 1.0856 | 5.9 | 45.97 Bond | 0.0060372 | 0.0065722 | 0.0073302 | 0.4 | 0.31 Kspace | 0.74772 | 0.86032 | 0.97324 | 6.3 | 40.61 Neigh | 0.11863 | 0.11887 | 0.11913 | 0.0 | 5.61 Comm | 0.13282 | 0.13898 | 0.1421 | 0.7 | 6.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01969 | | | 0.93 Nlocal: 410.188 ave 437 max 371 min Histogram: 2 0 3 1 4 4 6 7 2 3 Nghost: 5661.88 ave 5724 max 5594 min Histogram: 2 2 4 2 6 6 2 2 1 5 Neighs: 127793 ave 145140 max 113830 min Histogram: 5 0 3 4 6 8 1 2 1 2 Total # of neighbors = 4089379 Ave neighs/atom = 311.548 Ave special neighs/atom = 1.9037026 Neighbor list builds = 29 Dangerous builds = 10 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_NVT.out #------------------------------------------------------------------------------- # Stage 2.4: 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 4018 = # of frozen angles find clusters CPU = 0.002 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 2.4_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_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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32363871 grid = 48 48 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035203731 estimated relative force accuracy = 1.0601499e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 0.995862 0.695715 12054 2 97.0358 27.1712 4018 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.31 | 13.5 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 13129.43 134167.59 1.2789064 429.76556 165.65967 376.03525 0 0 31157.786 154889.23 -626.09682 -370409.75 -183821.04 11666.518 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.14802e-06 12054 2 103.7 9.41647e-05 4018 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.1089e-06 12054 2 103.7 9.49791e-05 4018 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.38545e-06 12054 2 103.7 0.000102712 4018 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.23922e-06 12054 2 103.7 9.98366e-05 4018 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.45416e-06 12054 2 103.7 0.000105521 4018 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.40319e-06 12054 2 103.7 0.00010314 4018 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.3437e-06 12054 2 103.7 0.000112088 4018 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.29073e-06 12054 2 103.7 9.61946e-05 4018 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.8331e-06 12054 2 103.7 0.000120768 4018 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.4442e-06 12054 2 103.7 0.000104044 4018 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.196e-06 12054 2 103.7 9.81309e-05 4018 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.08401e-06 12054 2 103.7 0.000105659 4018 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.25699e-06 12054 2 103.7 9.53649e-05 4018 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.30938e-06 12054 2 103.7 9.49064e-05 4018 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.58972e-06 12054 2 103.7 0.000116783 4018 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.44485e-06 12054 2 103.7 0.00010586 4018 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.73381e-06 12054 2 103.7 0.000145623 4018 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.53493e-06 12054 2 103.7 0.000116573 4018 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.0926e-06 12054 2 103.7 9.86535e-05 4018 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.43578e-06 12054 2 103.7 9.85523e-05 4018 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.24067e-06 12054 2 103.7 9.10042e-05 4018 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.27061e-06 12054 2 103.7 0.00010631 4018 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.33626e-06 12054 2 103.7 0.000102374 4018 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.4863e-06 12054 2 103.7 9.53027e-05 4018 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.43148e-06 12054 2 103.7 0.000118431 4018 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.0947e-06 12054 2 103.7 9.52951e-05 4018 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.40423e-06 12054 2 103.7 0.000103839 4018 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.30913e-06 12054 2 103.7 0.000103373 4018 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.21882e-06 12054 2 103.7 9.27805e-05 4018 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.19216e-06 12054 2 103.7 9.56403e-05 4018 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.3248e-06 12054 2 103.7 0.000107411 4018 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.60592e-06 12054 2 103.7 0.000109035 4018 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.27014e-06 12054 2 103.7 0.000104095 4018 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.17627e-06 12054 2 103.7 9.87193e-05 4018 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.21554e-06 12054 2 103.7 0.000105261 4018 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.18211e-06 12054 2 103.7 0.000105287 4018 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.93354e-06 12054 2 103.7 0.000123844 4018 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.37413e-06 12054 2 103.7 0.00010196 4018 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.34855e-06 12054 2 103.7 9.85649e-05 4018 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.29745e-06 12054 2 103.7 0.000100124 4018 2000000 2000000 1982.1884 134167.59 1.2789064 299.26712 52.800425 100.30325 0 0 27778.141 143790.85 -626.09682 -373042.57 -201320.48 8123.9763 Loop time of 14796.2 on 32 procs for 2000000 steps with 13126 atoms Performance: 11.679 ns/day, 2.055 hours/ns, 135.170 timesteps/s 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6252.6 | 6617.1 | 6934.9 | 208.6 | 44.72 Bond | 2.7105 | 6.5924 | 11.95 | 84.3 | 0.04 Kspace | 5579.9 | 5904.9 | 6279.7 | 225.4 | 39.91 Neigh | 425.17 | 426.24 | 427.39 | 3.1 | 2.88 Comm | 786.19 | 827.59 | 844.41 | 60.8 | 5.59 Output | 0.013904 | 0.016822 | 0.019588 | 1.3 | 0.00 Modify | 954.36 | 965.84 | 990.65 | 32.3 | 6.53 Other | | 47.96 | | | 0.32 Nlocal: 410.188 ave 431 max 372 min Histogram: 1 0 0 1 4 3 12 7 2 2 Nghost: 5641.19 ave 5710 max 5579 min Histogram: 1 2 5 6 3 4 4 5 0 2 Neighs: 127663 ave 138181 max 109864 min Histogram: 1 0 0 1 3 6 11 6 2 2 Total # of neighbors = 4085202 Ave neighs/atom = 311.22977 Ave special neighs/atom = 1.9037026 Neighbor list builds = 101830 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) = 0.32363871 grid = 48 48 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035203731 estimated relative force accuracy = 1.0601499e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 1.29745e-06 12054 2 103.7 0.000100124 4018 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.38 | 13.51 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 1983.1167 134167.59 1.2789064 299.26712 52.800425 100.30325 0 0 27778.141 143790.85 -626.09682 -373042.57 -201320.48 8123.9763 Loop time of 7.57553e-06 on 32 procs for 0 steps with 13126 atoms 108.1% CPU use with 32 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 | | 7.576e-06 | | |100.00 Nlocal: 410.188 ave 431 max 372 min Histogram: 1 0 0 1 4 3 12 7 2 2 Nghost: 5641.19 ave 5710 max 5579 min Histogram: 1 2 5 6 3 4 4 5 0 2 Neighs: 127663 ave 138181 max 109864 min Histogram: 1 0 0 1 3 6 11 6 2 2 Total # of neighbors = 4085202 Ave neighs/atom = 311.22977 Ave special neighs/atom = 1.9037026 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.5_NPT.out #------------------------------------------------------------------------------- # Stage 2.5: NPT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K # Pressure 1 atm #------------------------------------------------------------------------------- # 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 4018 = # of frozen angles find clusters CPU = 0.001 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (49.10328 49.10328 55.645058) 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 (49.10328 49.10328 55.645058) with tilt (0 0 0) fix 1 movable npt temp 298.2 298.2 100 z 1 1 100 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 2.5_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_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 2.5_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 ... WARNING: System is not charge neutral, net charge = 0.0216 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32585793 grid = 48 48 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0030893499 estimated relative force accuracy = 9.3034856e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11780 4608 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 10 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 0.97 9.03944e-13 12054 2 103.7 8.1684e-11 4018 Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.52 | 13.63 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 1983.1364 134167.59 1.2789064 299.26712 52.800425 100.30325 0 0 27778.14 146303.24 -626.09682 -375554.97 -201320.49 8123.9763 SHAKE stats (type/ave/delta/count) on step 50000 2 0.970014 4.28136e-05 12054 2 103.7 0.00492638 4018 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969964 0.000108025 12054 2 103.7 0.0123423 4018 SHAKE stats (type/ave/delta/count) on step 150000 2 0.970017 5.21127e-05 12054 2 103.7 0.00593878 4018 SHAKE stats (type/ave/delta/count) on step 200000 2 0.969999 3.78967e-06 12054 2 103.7 0.000402804 4018 SHAKE stats (type/ave/delta/count) on step 250000 2 0.969945 0.000164596 12054 2 103.7 0.0188067 4018 SHAKE stats (type/ave/delta/count) on step 300000 2 0.970028 8.41247e-05 12054 2 103.7 0.0096514 4018 SHAKE stats (type/ave/delta/count) on step 350000 2 0.970037 0.000109956 12054 2 103.7 0.0125585 4018 SHAKE stats (type/ave/delta/count) on step 400000 2 0.970032 9.66601e-05 12054 2 103.7 0.0110335 4018 SHAKE stats (type/ave/delta/count) on step 450000 2 0.969977 7.06997e-05 12054 2 103.7 0.00805266 4018 SHAKE stats (type/ave/delta/count) on step 500000 2 0.969982 5.66058e-05 12054 2 103.7 0.00644797 4018 SHAKE stats (type/ave/delta/count) on step 550000 2 0.969978 6.64449e-05 12054 2 103.7 0.00757533 4018 SHAKE stats (type/ave/delta/count) on step 600000 2 0.969957 0.000127896 12054 2 103.7 0.0145558 4018 SHAKE stats (type/ave/delta/count) on step 650000 2 0.969983 5.13426e-05 12054 2 103.7 0.00584147 4018 SHAKE stats (type/ave/delta/count) on step 700000 2 0.969963 0.000111804 12054 2 103.7 0.0127399 4018 SHAKE stats (type/ave/delta/count) on step 750000 2 0.969941 0.000176721 12054 2 103.7 0.020229 4018 SHAKE stats (type/ave/delta/count) on step 800000 2 0.970047 0.000140979 12054 2 103.7 0.0161553 4018 SHAKE stats (type/ave/delta/count) on step 850000 2 0.969995 1.81514e-05 12054 2 103.7 0.00202684 4018 SHAKE stats (type/ave/delta/count) on step 900000 2 0.969972 8.58007e-05 12054 2 103.7 0.00979258 4018 SHAKE stats (type/ave/delta/count) on step 950000 2 0.969977 7.14075e-05 12054 2 103.7 0.00812521 4018 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.969969 9.48871e-05 12054 2 103.7 0.0108063 4018 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.970021 6.29546e-05 12054 2 103.7 0.00719272 4018 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.970044 0.00012998 12054 2 103.7 0.0148886 4018 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.969979 6.30971e-05 12054 2 103.7 0.00715024 4018 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.969998 7.75473e-06 12054 2 103.7 0.000847641 4018 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.970002 7.42279e-06 12054 2 103.7 0.000824653 4018 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.970028 8.3928e-05 12054 2 103.7 0.00958414 4018 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.970006 1.7184e-05 12054 2 103.7 0.00192367 4018 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.96998 6.17451e-05 12054 2 103.7 0.00701533 4018 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.969957 0.000131277 12054 2 103.7 0.0149849 4018 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.970002 6.82475e-06 12054 2 103.7 0.000760477 4018 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.969995 1.64773e-05 12054 2 103.7 0.00182993 4018 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.970012 3.6457e-05 12054 2 103.7 0.004172 4018 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.970023 6.86469e-05 12054 2 103.7 0.00784858 4018 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.969944 0.000169725 12054 2 103.7 0.0193939 4018 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97002 5.93913e-05 12054 2 103.7 0.0068207 4018 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.969999 5.44513e-06 12054 2 103.7 0.000559241 4018 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.969972 8.39226e-05 12054 2 103.7 0.0095945 4018 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.969976 7.32963e-05 12054 2 103.7 0.00835666 4018 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.969999 4.1554e-06 12054 2 103.7 0.000426097 4018 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.969999 5.62649e-06 12054 2 103.7 0.000613478 4018 2000000 2000000 -387.81315 139896.95 1.2265299 299.53206 64.869483 89.521213 0 0 26455.291 147920.71 -600.45556 -375465.61 -200935.22 8131.1682 Loop time of 17492.4 on 32 procs for 2000000 steps with 13126 atoms Performance: 9.879 ns/day, 2.430 hours/ns, 114.335 timesteps/s 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6608.2 | 6815.3 | 7148.2 | 158.9 | 38.96 Bond | 3.4229 | 7.1888 | 12.952 | 82.0 | 0.04 Kspace | 5953.6 | 6296.4 | 6503.6 | 169.2 | 36.00 Neigh | 621.58 | 622.97 | 624.42 | 3.4 | 3.56 Comm | 860.65 | 889.84 | 907.68 | 50.1 | 5.09 Output | 0.012386 | 0.015181 | 0.017826 | 1.3 | 0.00 Modify | 1929.4 | 2476.4 | 2716.9 | 632.7 | 14.16 Other | | 384.3 | | | 2.20 Nlocal: 410.188 ave 434 max 384 min Histogram: 2 0 4 4 6 3 3 5 2 3 Nghost: 5515.91 ave 5570 max 5446 min Histogram: 2 2 3 1 3 7 4 2 6 2 Neighs: 122446 ave 133062 max 113814 min Histogram: 1 3 5 5 6 3 5 2 1 1 Total # of neighbors = 3918288 Ave neighs/atom = 298.51348 Ave special neighs/atom = 1.9037026 Neighbor list builds = 106888 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) = 0.32484445 grid = 48 48 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032116641 estimated relative force accuracy = 9.671831e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11780 4608 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 0.969999 5.62649e-06 12054 2 103.7 0.000613478 4018 Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.54 | 13.63 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 -396.33562 139896.95 1.2265299 299.53206 64.869483 89.521213 0 0 26455.291 146774.32 -600.45556 -374319.22 -200935.22 8131.1682 Loop time of 7.41916e-06 on 32 procs for 0 steps with 13126 atoms 123.0% CPU use with 32 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 | | 7.419e-06 | | |100.00 Nlocal: 410.188 ave 434 max 384 min Histogram: 2 0 4 4 6 3 3 5 2 3 Nghost: 5515.91 ave 5570 max 5446 min Histogram: 2 2 3 1 3 7 4 2 6 2 Neighs: 122446 ave 133062 max 113814 min Histogram: 1 3 5 5 6 3 5 2 1 1 Total # of neighbors = 3918288 Ave neighs/atom = 298.51348 Ave special neighs/atom = 1.9037026 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 8:58:11