LAMMPS (7 Jan 2022) using 1 OpenMP thread(s) per MPI task log 2.1_Initialize.out #------------------------------------------------------------------------------- # Stage 2.1: Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- units real boundary p p p atom_style full pair_style lj/class2/coul/long 12 pair_modify mix sixthpower pair_modify tail yes bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0 box tilt large read_data structure.dat Reading data file ... orthogonal box = (0 0 0) to (45.402 32.1502 62.648044) 2 by 2 by 4 MPI processor grid reading atoms ... 8938 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 5506 bonds reading angles ... 2861 angles reading impropers ... 108 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 = 0.058 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 0.148 3.7824 # o* - pair_coeff 7 7 0.1436 3.6173 # o1S- - pair_coeff 8 8 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 8938 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_Li id 11 12 13 14 14 atoms in group subset_Li group subset_K id 15 16 17 18 19 20 6 atoms in group subset_K group subset_Mg id 21 22 23 24 25 26 27 28 29 30 10 atoms in group subset_Mg group subset_Mg id 31 32 33 34 35 36 37 38 39 40 20 atoms in group subset_Mg group subset_Mg id 41 42 43 44 45 46 47 48 49 50 30 atoms in group subset_Mg group subset_Mg id 51 52 53 54 55 56 57 58 59 60 40 atoms in group subset_Mg group subset_Mg id 61 62 63 64 65 66 67 68 69 70 50 atoms in group subset_Mg group subset_Mg id 71 72 73 74 75 76 77 78 79 80 60 atoms in group subset_Mg group subset_Mg id 81 82 83 84 85 86 87 88 89 90 70 atoms in group subset_Mg group subset_Mg id 91 92 93 94 95 96 97 98 99 100 80 atoms in group subset_Mg group subset_Mg id 101 102 103 104 105 106 107 108 109 110 90 atoms in group subset_Mg group subset_Mg id 111 112 113 114 115 116 117 118 119 120 100 atoms in group subset_Mg group subset_Mg id 121 122 123 124 125 126 127 128 129 130 110 atoms in group subset_Mg group subset_Mg id 131 132 133 134 135 136 137 138 139 140 120 atoms in group subset_Mg group subset_Mg id 141 142 143 144 145 146 147 148 149 150 130 atoms in group subset_Mg group subset_Mg id 151 152 153 154 155 156 157 158 159 160 140 atoms in group subset_Mg group subset_Mg id 161 162 163 164 165 166 167 168 169 170 150 atoms in group subset_Mg group subset_Mg id 171 172 173 174 175 176 177 178 179 180 160 atoms in group subset_Mg group subset_Mg id 181 182 183 184 185 186 187 188 189 190 170 atoms in group subset_Mg group subset_Mg id 191 192 193 194 195 196 197 198 199 200 180 atoms in group subset_Mg group subset_Mg id 201 202 203 204 205 206 207 208 209 210 190 atoms in group subset_Mg group subset_Mg id 211 212 213 214 215 216 217 218 219 220 200 atoms in group subset_Mg group subset_Mg id 221 222 223 224 225 226 227 228 229 230 210 atoms in group subset_Mg group subset_Mg id 231 232 233 234 235 236 237 238 239 240 220 atoms in group subset_Mg group subset_Mg id 241 242 243 244 245 246 247 248 249 250 230 atoms in group subset_Mg group subset_Mg id 251 252 253 254 255 256 257 258 259 260 240 atoms in group subset_Mg group subset_Cl id 261 262 263 264 265 266 267 268 269 270 10 atoms in group subset_Cl group subset_Cl id 271 272 273 274 275 276 277 278 279 280 20 atoms in group subset_Cl group subset_Cl id 281 282 283 284 285 286 287 288 289 290 30 atoms in group subset_Cl group subset_Cl id 291 292 293 294 295 296 297 298 299 300 40 atoms in group subset_Cl group subset_Cl id 301 302 303 304 305 306 307 308 309 310 50 atoms in group subset_Cl group subset_Cl id 311 312 313 314 315 316 317 318 319 320 60 atoms in group subset_Cl group subset_Cl id 321 322 323 324 325 326 327 328 329 330 70 atoms in group subset_Cl group subset_Cl id 331 332 333 334 335 336 337 338 339 340 80 atoms in group subset_Cl group subset_Cl id 341 342 343 344 345 346 347 348 349 350 90 atoms in group subset_Cl group subset_Cl id 351 352 353 354 355 356 357 358 359 360 100 atoms in group subset_Cl group subset_Cl id 361 362 363 364 365 366 367 368 369 370 110 atoms in group subset_Cl group subset_Cl id 371 372 373 374 375 376 377 378 379 380 120 atoms in group subset_Cl group subset_Cl id 381 382 383 384 385 386 387 388 389 390 130 atoms in group subset_Cl group subset_Cl id 391 392 393 394 395 396 397 398 399 400 140 atoms in group subset_Cl group subset_Cl id 401 402 403 404 405 406 407 408 409 410 150 atoms in group subset_Cl group subset_Cl id 411 412 413 414 415 416 417 418 419 420 160 atoms in group subset_Cl group subset_Cl id 421 422 423 424 425 426 427 428 429 430 170 atoms in group subset_Cl group subset_Cl id 431 432 433 434 435 436 437 438 439 440 180 atoms in group subset_Cl group subset_Cl id 441 442 443 444 445 446 447 448 449 450 190 atoms in group subset_Cl group subset_Cl id 451 452 453 454 455 456 457 458 459 460 200 atoms in group subset_Cl group subset_Cl id 461 462 463 464 465 466 467 468 469 470 210 atoms in group subset_Cl group subset_Cl id 471 472 473 474 475 476 477 478 479 480 220 atoms in group subset_Cl group subset_Cl id 481 482 483 484 485 486 487 488 489 490 230 atoms in group subset_Cl group subset_Cl id 491 492 493 494 495 496 497 498 499 500 240 atoms in group subset_Cl group subset_Cl id 501 502 503 504 505 506 507 508 509 510 250 atoms in group subset_Cl group subset_Cl id 511 512 513 514 515 516 517 518 519 520 260 atoms in group subset_Cl group subset_Cl id 521 522 523 524 525 526 527 528 529 530 270 atoms in group subset_Cl group subset_Cl id 531 532 533 534 535 536 537 538 539 540 280 atoms in group subset_Cl group subset_Cl id 541 542 543 544 545 546 547 548 549 550 290 atoms in group subset_Cl group subset_Cl id 551 552 553 554 555 556 557 558 559 560 300 atoms in group subset_Cl group subset_Cl id 561 562 563 564 565 566 567 568 569 570 310 atoms in group subset_Cl group subset_Cl id 571 572 573 574 575 576 577 578 579 580 320 atoms in group subset_Cl group subset_Cl id 581 582 583 584 585 586 587 588 589 590 330 atoms in group subset_Cl group subset_Cl id 591 592 593 594 595 596 597 598 599 600 340 atoms in group subset_Cl group subset_Cl id 601 602 603 604 605 606 607 608 609 610 350 atoms in group subset_Cl group subset_Cl id 611 612 613 614 615 616 617 618 619 620 360 atoms in group subset_Cl group subset_Cl id 621 622 623 624 625 626 627 628 629 630 370 atoms in group subset_Cl group subset_Cl id 631 632 633 634 635 636 637 638 639 640 380 atoms in group subset_Cl group subset_Cl id 641 642 643 644 645 646 647 648 649 650 390 atoms in group subset_Cl group subset_Cl id 651 652 653 654 655 656 657 658 659 660 400 atoms in group subset_Cl group subset_Cl id 661 662 663 664 665 666 667 668 669 670 410 atoms in group subset_Cl group subset_Cl id 671 672 673 674 675 676 677 678 679 680 420 atoms in group subset_Cl group subset_Cl id 681 682 683 684 685 686 687 688 689 690 430 atoms in group subset_Cl group subset_Cl id 691 692 693 694 695 696 697 698 699 700 440 atoms in group subset_Cl group subset_Cl id 701 702 703 704 705 706 446 atoms in group subset_Cl group subset_O(SO4) id 708 709 710 711 713 714 715 716 718 719 10 atoms in group subset_O(SO4) group subset_O(SO4) id 720 721 723 724 725 726 728 729 730 731 20 atoms in group subset_O(SO4) group subset_O(SO4) id 733 734 735 736 738 739 740 741 743 744 30 atoms in group subset_O(SO4) group subset_O(SO4) id 745 746 748 749 750 751 753 754 755 756 40 atoms in group subset_O(SO4) group subset_O(SO4) id 758 759 760 761 763 764 765 766 768 769 50 atoms in group subset_O(SO4) group subset_O(SO4) id 770 771 773 774 775 776 778 779 780 781 60 atoms in group subset_O(SO4) group subset_O(SO4) id 783 784 785 786 788 789 790 791 793 794 70 atoms in group subset_O(SO4) group subset_O(SO4) id 795 796 798 799 800 801 803 804 805 806 80 atoms in group subset_O(SO4) group subset_O(SO4) id 808 809 810 811 813 814 815 816 818 819 90 atoms in group subset_O(SO4) group subset_O(SO4) id 820 821 823 824 825 826 828 829 830 831 100 atoms in group subset_O(SO4) group subset_O(SO4) id 833 834 835 836 838 839 840 841 108 atoms in group subset_O(SO4) group subset_S(SO4) id 707 712 717 722 727 732 737 742 747 752 10 atoms in group subset_S(SO4) group subset_S(SO4) id 757 762 767 772 777 782 787 792 797 802 20 atoms in group subset_S(SO4) group subset_S(SO4) id 807 812 817 822 827 832 837 27 atoms in group subset_S(SO4) group subset_O(H2O) id 842 845 848 851 854 857 860 863 866 869 10 atoms in group subset_O(H2O) group subset_O(H2O) id 872 875 878 881 884 887 890 893 896 899 20 atoms in group subset_O(H2O) group subset_O(H2O) id 902 905 908 911 914 917 920 923 926 929 30 atoms in group subset_O(H2O) group subset_O(H2O) id 932 935 938 941 944 947 950 953 956 959 40 atoms in group subset_O(H2O) group subset_O(H2O) id 962 965 968 971 974 977 980 983 986 989 50 atoms in group subset_O(H2O) group subset_O(H2O) id 992 995 998 1001 1004 1007 1010 1013 1016 1019 60 atoms in group subset_O(H2O) group subset_O(H2O) id 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 70 atoms in group subset_O(H2O) group subset_O(H2O) id 1052 1055 1058 1061 1064 1067 1070 1073 1076 1079 80 atoms in group subset_O(H2O) group subset_O(H2O) id 1082 1085 1088 1091 1094 1097 1100 1103 1106 1109 90 atoms in group subset_O(H2O) group subset_O(H2O) id 1112 1115 1118 1121 1124 1127 1130 1133 1136 1139 100 atoms in group subset_O(H2O) group subset_O(H2O) id 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 110 atoms in group subset_O(H2O) group subset_O(H2O) id 1172 1175 1178 1181 1184 1187 1190 1193 1196 1199 120 atoms in group subset_O(H2O) group subset_O(H2O) id 1202 1205 1208 1211 1214 1217 1220 1223 1226 1229 130 atoms in group subset_O(H2O) group subset_O(H2O) id 1232 1235 1238 1241 1244 1247 1250 1253 1256 1259 140 atoms in group subset_O(H2O) group subset_O(H2O) id 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 150 atoms in group subset_O(H2O) group subset_O(H2O) id 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 160 atoms in group subset_O(H2O) group subset_O(H2O) id 1322 1325 1328 1331 1334 1337 1340 1343 1346 1349 170 atoms in group subset_O(H2O) group subset_O(H2O) id 1352 1355 1358 1361 1364 1367 1370 1373 1376 1379 180 atoms in group subset_O(H2O) group subset_O(H2O) id 1382 1385 1388 1391 1394 1397 1400 1403 1406 1409 190 atoms in group subset_O(H2O) group subset_O(H2O) id 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 200 atoms in group subset_O(H2O) group subset_O(H2O) id 1442 1445 1448 1451 1454 1457 1460 1463 1466 1469 210 atoms in group subset_O(H2O) group subset_O(H2O) id 1472 1475 1478 1481 1484 1487 1490 1493 1496 1499 220 atoms in group subset_O(H2O) group subset_O(H2O) id 1502 1505 1508 1511 1514 1517 1520 1523 1526 1529 230 atoms in group subset_O(H2O) group subset_O(H2O) id 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 240 atoms in group subset_O(H2O) group subset_O(H2O) id 1562 1565 1568 1571 1574 1577 1580 1583 1586 1589 250 atoms in group subset_O(H2O) group subset_O(H2O) id 1592 1595 1598 1601 1604 1607 1610 1613 1616 1619 260 atoms in group subset_O(H2O) group subset_O(H2O) id 1622 1625 1628 1631 1634 1637 1640 1643 1646 1649 270 atoms in group subset_O(H2O) group subset_O(H2O) id 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 280 atoms in group subset_O(H2O) group subset_O(H2O) id 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 290 atoms in group subset_O(H2O) group subset_O(H2O) id 1712 1715 1718 1721 1724 1727 1730 1733 1736 1739 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1742 1745 1748 1751 1754 1757 1760 1763 1766 1769 310 atoms in group subset_O(H2O) group subset_O(H2O) id 1772 1775 1778 1781 1784 1787 1790 1793 1796 1799 320 atoms in group subset_O(H2O) group subset_O(H2O) id 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1832 1835 1838 1841 1844 1847 1850 1853 1856 1859 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1862 1865 1868 1871 1874 1877 1880 1883 1886 1889 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1892 1895 1898 1901 1904 1907 1910 1913 1916 1919 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1952 1955 1958 1961 1964 1967 1970 1973 1976 1979 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1982 1985 1988 1991 1994 1997 2000 2003 2006 2009 390 atoms in group subset_O(H2O) group subset_O(H2O) id 2012 2015 2018 2021 2024 2027 2030 2033 2036 2039 400 atoms in group subset_O(H2O) group subset_O(H2O) id 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 410 atoms in group subset_O(H2O) group subset_O(H2O) id 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 420 atoms in group subset_O(H2O) group subset_O(H2O) id 2102 2105 2108 2111 2114 2117 2120 2123 2126 2129 430 atoms in group subset_O(H2O) group subset_O(H2O) id 2132 2135 2138 2141 2144 2147 2150 2153 2156 2159 440 atoms in group subset_O(H2O) group subset_O(H2O) id 2162 2165 2168 2171 2174 2177 2180 2183 2186 2189 450 atoms in group subset_O(H2O) group subset_O(H2O) id 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 460 atoms in group subset_O(H2O) group subset_O(H2O) id 2222 2225 2228 2231 2234 2237 2240 2243 2246 2249 470 atoms in group subset_O(H2O) group subset_O(H2O) id 2252 2255 2258 2261 2264 2267 2270 2273 2276 2279 480 atoms in group subset_O(H2O) group subset_O(H2O) id 2282 2285 2288 2291 2294 2297 2300 2303 2306 2309 490 atoms in group subset_O(H2O) group subset_O(H2O) id 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 500 atoms in group subset_O(H2O) group subset_O(H2O) id 2342 2345 2348 2351 2354 2357 2360 2363 2366 2369 510 atoms in group subset_O(H2O) group subset_O(H2O) id 2372 2375 2378 2381 2384 2387 2390 2393 2396 2399 520 atoms in group subset_O(H2O) group subset_O(H2O) id 2402 2405 2408 2411 2414 2417 2420 2423 2426 2429 530 atoms in group subset_O(H2O) group subset_O(H2O) id 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 540 atoms in group subset_O(H2O) group subset_O(H2O) id 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 550 atoms in group subset_O(H2O) group subset_O(H2O) id 2492 2495 2498 2501 2504 2507 2510 2513 2516 2519 560 atoms in group subset_O(H2O) group subset_O(H2O) id 2522 2525 2528 2531 2534 2537 2540 2543 2546 2549 570 atoms in group subset_O(H2O) group subset_O(H2O) id 2552 2555 2558 2561 2564 2567 2570 2573 2576 2579 580 atoms in group subset_O(H2O) group subset_O(H2O) id 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 590 atoms in group subset_O(H2O) group subset_O(H2O) id 2612 2615 2618 2621 2624 2627 2630 2633 2636 2639 600 atoms in group subset_O(H2O) group subset_O(H2O) id 2642 2645 2648 2651 2654 2657 2660 2663 2666 2669 610 atoms in group subset_O(H2O) group subset_O(H2O) id 2672 2675 2678 2681 2684 2687 2690 2693 2696 2699 620 atoms in group subset_O(H2O) group subset_O(H2O) id 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2732 2735 2738 2741 2744 2747 2750 2753 2756 2759 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2762 2765 2768 2771 2774 2777 2780 2783 2786 2789 650 atoms in group subset_O(H2O) group subset_O(H2O) id 2792 2795 2798 2801 2804 2807 2810 2813 2816 2819 660 atoms in group subset_O(H2O) group subset_O(H2O) id 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2882 2885 2888 2891 2894 2897 2900 2903 2906 2909 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2912 2915 2918 2921 2924 2927 2930 2933 2936 2939 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2942 2945 2948 2951 2954 2957 2960 2963 2966 2969 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 720 atoms in group subset_O(H2O) group subset_O(H2O) id 3002 3005 3008 3011 3014 3017 3020 3023 3026 3029 730 atoms in group subset_O(H2O) group subset_O(H2O) id 3032 3035 3038 3041 3044 3047 3050 3053 3056 3059 740 atoms in group subset_O(H2O) group subset_O(H2O) id 3062 3065 3068 3071 3074 3077 3080 3083 3086 3089 750 atoms in group subset_O(H2O) group subset_O(H2O) id 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 760 atoms in group subset_O(H2O) group subset_O(H2O) id 3122 3125 3128 3131 3134 3137 3140 3143 3146 3149 770 atoms in group subset_O(H2O) group subset_O(H2O) id 3152 3155 3158 3161 3164 3167 3170 3173 3176 3179 780 atoms in group subset_O(H2O) group subset_O(H2O) id 3182 3185 3188 3191 3194 3197 3200 3203 3206 3209 790 atoms in group subset_O(H2O) group subset_O(H2O) id 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 800 atoms in group subset_O(H2O) group subset_O(H2O) id 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 810 atoms in group subset_O(H2O) group subset_O(H2O) id 3272 3275 3278 3281 3284 3287 3290 3293 3296 3299 820 atoms in group subset_O(H2O) group subset_O(H2O) id 3302 3305 3308 3311 3314 3317 3320 3323 3326 3329 830 atoms in group subset_O(H2O) group subset_O(H2O) id 3332 3335 3338 3341 3344 3347 3350 3353 3356 3359 840 atoms in group subset_O(H2O) group subset_O(H2O) id 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 850 atoms in group subset_O(H2O) group subset_O(H2O) id 3392 3395 3398 3401 3404 3407 3410 3413 3416 3419 860 atoms in group subset_O(H2O) group subset_O(H2O) id 3422 3425 3428 3431 3434 3437 3440 3443 3446 3449 870 atoms in group subset_O(H2O) group subset_O(H2O) id 3452 3455 3458 3461 3464 3467 3470 3473 3476 3479 880 atoms in group subset_O(H2O) group subset_O(H2O) id 3482 3485 3488 3491 3494 3497 3500 3503 3506 3509 890 atoms in group subset_O(H2O) group subset_O(H2O) id 3512 3515 3518 3521 3524 3527 3530 3533 3536 3539 900 atoms in group subset_O(H2O) group subset_O(H2O) id 3542 3545 3548 3551 3554 3557 3560 3563 3566 3569 910 atoms in group subset_O(H2O) group subset_O(H2O) id 3572 3575 3578 3581 3584 3587 3590 3593 3596 3599 920 atoms in group subset_O(H2O) group subset_O(H2O) id 3602 3605 3608 3611 3614 3617 3620 3623 3626 3629 930 atoms in group subset_O(H2O) group subset_O(H2O) id 3632 3635 3638 3641 3644 3647 3650 3653 3656 3659 940 atoms in group subset_O(H2O) group subset_O(H2O) id 3662 3665 3668 3671 3674 3677 3680 3683 3686 3689 950 atoms in group subset_O(H2O) group subset_O(H2O) id 3692 3695 3698 3701 3704 3707 3710 3713 3716 3719 960 atoms in group subset_O(H2O) group subset_O(H2O) id 3722 3725 3728 3731 3734 3737 3740 3743 3746 3749 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3752 3755 3758 3761 3764 3767 3770 3773 3776 3779 980 atoms in group subset_O(H2O) group subset_O(H2O) id 3782 3785 3788 3791 3794 3797 3800 3803 3806 3809 990 atoms in group subset_O(H2O) group subset_O(H2O) id 3812 3815 3818 3821 3824 3827 3830 3833 3836 3839 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3842 3845 3848 3851 3854 3857 3860 3863 3866 3869 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3872 3875 3878 3881 3884 3887 3890 3893 3896 3899 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3902 3905 3908 3911 3914 3917 3920 3923 3926 3929 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3932 3935 3938 3941 3944 3947 3950 3953 3956 3959 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3962 3965 3968 3971 3974 3977 3980 3983 3986 3989 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3992 3995 3998 4001 4004 4007 4010 4013 4016 4019 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 4022 4025 4028 4031 4034 4037 4040 4043 4046 4049 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 4052 4055 4058 4061 4064 4067 4070 4073 4076 4079 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 4082 4085 4088 4091 4094 4097 4100 4103 4106 4109 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 4112 4115 4118 4121 4124 4127 4130 4133 4136 4139 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 4142 4145 4148 4151 4154 4157 4160 4163 4166 4169 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 4172 4175 4178 4181 4184 4187 4190 4193 4196 4199 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 4202 4205 4208 4211 4214 4217 4220 4223 4226 4229 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 4232 4235 4238 4241 4244 4247 4250 4253 4256 4259 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 4262 4265 4268 4271 4274 4277 4280 4283 4286 4289 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 4292 4295 4298 4301 4304 4307 4310 4313 4316 4319 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 4322 4325 4328 4331 4334 4337 4340 4343 4346 4349 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 4352 4355 4358 4361 4364 4367 4370 4373 4376 4379 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 4382 4385 4388 4391 4394 4397 4400 4403 4406 4409 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 4412 4415 4418 4421 4424 4427 4430 4433 4436 4439 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 4442 4445 4448 4451 4454 4457 4460 4463 4466 4469 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 4472 4475 4478 4481 4484 4487 4490 4493 4496 4499 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 4502 4505 4508 4511 4514 4517 4520 4523 4526 4529 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 4532 4535 4538 4541 4544 4547 4550 4553 4556 4559 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 4562 4565 4568 4571 4574 4577 4580 4583 4586 4589 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 4592 4595 4598 4601 4604 4607 4610 4613 4616 4619 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 4622 4625 4628 4631 4634 4637 4640 4643 4646 4649 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 4652 4655 4658 4661 4664 4667 4670 4673 4676 4679 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 4682 4685 4688 4691 4694 4697 4700 4703 4706 4709 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 4712 4715 4718 4721 4724 4727 4730 4733 4736 4739 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4742 4745 4748 4751 4754 4757 4760 4763 4766 4769 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 4772 4775 4778 4781 4784 4787 4790 4793 4796 4799 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 4802 4805 4808 4811 4814 4817 4820 4823 4826 4829 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4832 4835 4838 4841 4844 4847 4850 4853 4856 4859 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4862 4865 4868 4871 4874 4877 4880 4883 4886 4889 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4892 4895 4898 4901 4904 4907 4910 4913 4916 4919 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4922 4925 4928 4931 4934 4937 4940 4943 4946 4949 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4952 4955 4958 4961 4964 4967 4970 4973 4976 4979 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4982 4985 4988 4991 4994 4997 5000 5003 5006 5009 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 5012 5015 5018 5021 5024 5027 5030 5033 5036 5039 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 5042 5045 5048 5051 5054 5057 5060 5063 5066 5069 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 5072 5075 5078 5081 5084 5087 5090 5093 5096 5099 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 5102 5105 5108 5111 5114 5117 5120 5123 5126 5129 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 5132 5135 5138 5141 5144 5147 5150 5153 5156 5159 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 5162 5165 5168 5171 5174 5177 5180 5183 5186 5189 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 5192 5195 5198 5201 5204 5207 5210 5213 5216 5219 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 5222 5225 5228 5231 5234 5237 5240 5243 5246 5249 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 5252 5255 5258 5261 5264 5267 5270 5273 5276 5279 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 5282 5285 5288 5291 5294 5297 5300 5303 5306 5309 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 5312 5315 5318 5321 5324 5327 5330 5333 5336 5339 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 5342 5345 5348 5351 5354 5357 5360 5363 5366 5369 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 5372 5375 5378 5381 5384 5387 5390 5393 5396 5399 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 5402 5405 5408 5411 5414 5417 5420 5423 5426 5429 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 5432 5435 5438 5441 5444 5447 5450 5453 5456 5459 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 5462 5465 5468 5471 5474 5477 5480 5483 5486 5489 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 5492 5495 5498 5501 5504 5507 5510 5513 5516 5519 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 5522 5525 5528 5531 5534 5537 5540 5543 5546 5549 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 5552 5555 5558 5561 5564 5567 5570 5573 5576 5579 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 5582 5585 5588 5591 5594 5597 5600 5603 5606 5609 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 5612 5615 5618 5621 5624 5627 5630 5633 5636 5639 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 5642 5645 5648 5651 5654 5657 5660 5663 5666 5669 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 5672 5675 5678 5681 5684 5687 5690 5693 5696 5699 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 5702 5705 5708 5711 5714 5717 5720 5723 5726 5729 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5732 5735 5738 5741 5744 5747 5750 5753 5756 5759 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5762 5765 5768 5771 5774 5777 5780 5783 5786 5789 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 5792 5795 5798 5801 5804 5807 5810 5813 5816 5819 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 5822 5825 5828 5831 5834 5837 5840 5843 5846 5849 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5852 5855 5858 5861 5864 5867 5870 5873 5876 5879 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5882 5885 5888 5891 5894 5897 5900 5903 5906 5909 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 5912 5915 5918 5921 5924 5927 5930 5933 5936 5939 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 5942 5945 5948 5951 5954 5957 5960 5963 5966 5969 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 5972 5975 5978 5981 5984 5987 5990 5993 5996 5999 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 6002 6005 6008 6011 6014 6017 6020 6023 6026 6029 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 6032 6035 6038 6041 6044 6047 6050 6053 6056 6059 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 6062 6065 6068 6071 6074 6077 6080 6083 6086 6089 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 6092 6095 6098 6101 6104 6107 6110 6113 6116 6119 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 6122 6125 6128 6131 6134 6137 6140 6143 6146 6149 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 6152 6155 6158 6161 6164 6167 6170 6173 6176 6179 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 6182 6185 6188 6191 6194 6197 6200 6203 6206 6209 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 6212 6215 6218 6221 6224 6227 6230 6233 6236 6239 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 6242 6245 6248 6251 6254 6257 6260 6263 6266 6269 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 6272 6275 6278 6281 6284 6287 6290 6293 6296 6299 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 6302 6305 6308 6311 6314 6317 6320 6323 6326 6329 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 6332 6335 6338 6341 6344 6347 6350 6353 6356 6359 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 6362 6365 6368 6371 6374 6377 6380 6383 6386 6389 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 6392 6395 6398 6401 6404 6407 6410 6413 6416 6419 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 6422 6425 6428 6431 6434 6437 6440 6443 6446 6449 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 6452 6455 6458 6461 6464 6467 6470 6473 6476 6479 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 6482 6485 6488 6491 6494 6497 6500 6503 6506 6509 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 6512 6515 6518 6521 6524 6527 6530 6533 6536 6539 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 6542 6545 6548 6551 6554 6557 6560 6563 6566 6569 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 6572 6575 6578 6581 6584 6587 6590 6593 6596 6599 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 6602 6605 6608 6611 6614 6617 6620 6623 6626 6629 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 6632 6635 6638 6641 6644 6647 6650 6653 6656 6659 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 6662 6665 6668 6671 6674 6677 6680 6683 6686 6689 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 6692 6695 6698 6701 6704 6707 6710 6713 6716 6719 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 6722 6725 6728 6731 6734 6737 6740 6743 6746 6749 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 6752 6755 6758 6761 6764 6767 6770 6773 6776 6779 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 6782 6785 6788 6791 6794 6797 6800 6803 6806 6809 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 6812 6815 6818 6821 6824 6827 6830 6833 6836 6839 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 6842 6845 6848 6851 6854 6857 6860 6863 6866 6869 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 6872 6875 6878 6881 6884 6887 6890 6893 6896 6899 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 6902 6905 6908 6911 6914 6917 6920 6923 6926 6929 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 6932 6935 6938 6941 6944 6947 6950 6953 6956 6959 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 6962 6965 6968 6971 6974 6977 6980 6983 6986 6989 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 6992 6995 6998 7001 7004 7007 7010 7013 7016 7019 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 7022 7025 7028 7031 7034 7037 7040 7043 7046 7049 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 7052 7055 7058 7061 7064 7067 7070 7073 7076 7079 2080 atoms in group subset_O(H2O) group subset_O(H2O) id 7082 7085 7088 7091 7094 7097 7100 7103 7106 7109 2090 atoms in group subset_O(H2O) group subset_O(H2O) id 7112 7115 7118 7121 7124 7127 7130 7133 7136 7139 2100 atoms in group subset_O(H2O) group subset_O(H2O) id 7142 7145 7148 7151 7154 7157 7160 7163 7166 7169 2110 atoms in group subset_O(H2O) group subset_O(H2O) id 7172 7175 7178 7181 7184 7187 7190 7193 7196 7199 2120 atoms in group subset_O(H2O) group subset_O(H2O) id 7202 7205 7208 7211 7214 7217 7220 7223 7226 7229 2130 atoms in group subset_O(H2O) group subset_O(H2O) id 7232 7235 7238 7241 7244 7247 7250 7253 7256 7259 2140 atoms in group subset_O(H2O) group subset_O(H2O) id 7262 7265 7268 7271 7274 7277 7280 7283 7286 7289 2150 atoms in group subset_O(H2O) group subset_O(H2O) id 7292 7295 7298 7301 7304 7307 7310 7313 7316 7319 2160 atoms in group subset_O(H2O) group subset_O(H2O) id 7322 7325 7328 7331 7334 7337 7340 7343 7346 7349 2170 atoms in group subset_O(H2O) group subset_O(H2O) id 7352 7355 7358 7361 7364 7367 7370 7373 7376 7379 2180 atoms in group subset_O(H2O) group subset_O(H2O) id 7382 7385 7388 7391 7394 7397 7400 7403 7406 7409 2190 atoms in group subset_O(H2O) group subset_O(H2O) id 7412 7415 7418 7421 7424 7427 7430 7433 7436 7439 2200 atoms in group subset_O(H2O) group subset_O(H2O) id 7442 7445 7448 7451 7454 7457 7460 7463 7466 7469 2210 atoms in group subset_O(H2O) group subset_O(H2O) id 7472 7475 7478 7481 7484 7487 7490 7493 7496 7499 2220 atoms in group subset_O(H2O) group subset_O(H2O) id 7502 7505 7508 7511 7514 7517 7520 7523 7526 7529 2230 atoms in group subset_O(H2O) group subset_O(H2O) id 7532 7535 7538 7541 7544 7547 7550 7553 7556 7559 2240 atoms in group subset_O(H2O) group subset_O(H2O) id 7562 7565 7568 7571 7574 7577 7580 7583 7586 7589 2250 atoms in group subset_O(H2O) group subset_O(H2O) id 7592 7595 7598 7601 7604 7607 7610 7613 7616 7619 2260 atoms in group subset_O(H2O) group subset_O(H2O) id 7622 7625 7628 7631 7634 7637 7640 7643 7646 7649 2270 atoms in group subset_O(H2O) group subset_O(H2O) id 7652 7655 7658 7661 7664 7667 7670 7673 7676 7679 2280 atoms in group subset_O(H2O) group subset_O(H2O) id 7682 7685 7688 7691 7694 7697 7700 7703 7706 7709 2290 atoms in group subset_O(H2O) group subset_O(H2O) id 7712 7715 7718 7721 7724 7727 7730 7733 7736 7739 2300 atoms in group subset_O(H2O) group subset_O(H2O) id 7742 7745 7748 7751 7754 7757 7760 7763 7766 7769 2310 atoms in group subset_O(H2O) group subset_O(H2O) id 7772 7775 7778 7781 7784 7787 7790 7793 7796 7799 2320 atoms in group subset_O(H2O) group subset_O(H2O) id 7802 7805 7808 7811 7814 7817 7820 7823 7826 7829 2330 atoms in group subset_O(H2O) group subset_O(H2O) id 7832 7835 7838 7841 7844 7847 7850 7853 7856 7859 2340 atoms in group subset_O(H2O) group subset_O(H2O) id 7862 7865 7868 7871 7874 7877 7880 7883 7886 7889 2350 atoms in group subset_O(H2O) group subset_O(H2O) id 7892 7895 7898 7901 7904 7907 7910 7913 7916 7919 2360 atoms in group subset_O(H2O) group subset_O(H2O) id 7922 7925 7928 7931 7934 7937 7940 7943 7946 7949 2370 atoms in group subset_O(H2O) group subset_O(H2O) id 7952 7955 7958 7961 7964 7967 7970 7973 7976 7979 2380 atoms in group subset_O(H2O) group subset_O(H2O) id 7982 7985 7988 7991 7994 7997 8000 8003 8006 8009 2390 atoms in group subset_O(H2O) group subset_O(H2O) id 8012 8015 8018 8021 8024 8027 8030 8033 8036 8039 2400 atoms in group subset_O(H2O) group subset_O(H2O) id 8042 8045 8048 8051 8054 8057 8060 8063 8066 8069 2410 atoms in group subset_O(H2O) group subset_O(H2O) id 8072 8075 8078 8081 8084 8087 8090 8093 8096 8099 2420 atoms in group subset_O(H2O) group subset_O(H2O) id 8102 8105 8108 8111 8114 8117 8120 8123 8126 8129 2430 atoms in group subset_O(H2O) group subset_O(H2O) id 8132 8135 8138 8141 8144 8147 8150 8153 8156 8159 2440 atoms in group subset_O(H2O) group subset_O(H2O) id 8162 8165 8168 8171 8174 8177 8180 8183 8186 8189 2450 atoms in group subset_O(H2O) group subset_O(H2O) id 8192 8195 8198 8201 8204 8207 8210 8213 8216 8219 2460 atoms in group subset_O(H2O) group subset_O(H2O) id 8222 8225 8228 8231 8234 8237 8240 8243 8246 8249 2470 atoms in group subset_O(H2O) group subset_O(H2O) id 8252 8255 8258 8261 8264 8267 8270 8273 8276 8279 2480 atoms in group subset_O(H2O) group subset_O(H2O) id 8282 8285 8288 8291 8294 8297 8300 8303 8306 8309 2490 atoms in group subset_O(H2O) group subset_O(H2O) id 8312 8315 8318 8321 8324 8327 8330 8333 8336 8339 2500 atoms in group subset_O(H2O) group subset_O(H2O) id 8342 8345 8348 8351 8354 8357 8360 8363 8366 8369 2510 atoms in group subset_O(H2O) group subset_O(H2O) id 8372 8375 8378 8381 8384 8387 8390 8393 8396 8399 2520 atoms in group subset_O(H2O) group subset_O(H2O) id 8402 8405 8408 8411 8414 8417 8420 8423 8426 8429 2530 atoms in group subset_O(H2O) group subset_O(H2O) id 8432 8435 8438 8441 8444 8447 8450 8453 8456 8459 2540 atoms in group subset_O(H2O) group subset_O(H2O) id 8462 8465 8468 8471 8474 8477 8480 8483 8486 8489 2550 atoms in group subset_O(H2O) group subset_O(H2O) id 8492 8495 8498 8501 8504 8507 8510 8513 8516 8519 2560 atoms in group subset_O(H2O) group subset_O(H2O) id 8522 8525 8528 8531 8534 8537 8540 8543 8546 8549 2570 atoms in group subset_O(H2O) group subset_O(H2O) id 8552 8555 8558 8561 8564 8567 8570 8573 8576 8579 2580 atoms in group subset_O(H2O) group subset_O(H2O) id 8582 8585 8588 8591 8594 8597 8600 8603 8606 8609 2590 atoms in group subset_O(H2O) group subset_O(H2O) id 8612 8615 8618 8621 8624 8627 8630 8633 8636 8639 2600 atoms in group subset_O(H2O) group subset_O(H2O) id 8642 8645 8648 8651 8654 8657 8660 8663 8666 8669 2610 atoms in group subset_O(H2O) group subset_O(H2O) id 8672 8675 8678 8681 8684 8687 8690 8693 8696 8699 2620 atoms in group subset_O(H2O) group subset_O(H2O) id 8702 8705 8708 8711 8714 8717 8720 8723 8726 8729 2630 atoms in group subset_O(H2O) group subset_O(H2O) id 8732 8735 8738 8741 8744 8747 8750 8753 8756 8759 2640 atoms in group subset_O(H2O) group subset_O(H2O) id 8762 8765 8768 8771 8774 8777 8780 8783 8786 8789 2650 atoms in group subset_O(H2O) group subset_O(H2O) id 8792 8795 8798 8801 8804 8807 8810 8813 8816 8819 2660 atoms in group subset_O(H2O) group subset_O(H2O) id 8822 8825 8828 8831 8834 8837 8840 8843 8846 8849 2670 atoms in group subset_O(H2O) group subset_O(H2O) id 8852 8855 8858 8861 8864 8867 8870 8873 8876 8879 2680 atoms in group subset_O(H2O) group subset_O(H2O) id 8882 8885 8888 8891 8894 8897 8900 8903 8906 8909 2690 atoms in group subset_O(H2O) group subset_O(H2O) id 8912 8915 8918 8921 8924 8927 8930 8933 8936 2699 atoms in group subset_O(H2O) group subset_H(H2O) id 843 844 846 847 849 850 852 853 855 856 10 atoms in group subset_H(H2O) group subset_H(H2O) id 858 859 861 862 864 865 867 868 870 871 20 atoms in group subset_H(H2O) group subset_H(H2O) id 873 874 876 877 879 880 882 883 885 886 30 atoms in group subset_H(H2O) group subset_H(H2O) id 888 889 891 892 894 895 897 898 900 901 40 atoms in group subset_H(H2O) group subset_H(H2O) id 903 904 906 907 909 910 912 913 915 916 50 atoms in group subset_H(H2O) group subset_H(H2O) id 918 919 921 922 924 925 927 928 930 931 60 atoms in group subset_H(H2O) group subset_H(H2O) id 933 934 936 937 939 940 942 943 945 946 70 atoms in group subset_H(H2O) group subset_H(H2O) id 948 949 951 952 954 955 957 958 960 961 80 atoms in group subset_H(H2O) group subset_H(H2O) id 963 964 966 967 969 970 972 973 975 976 90 atoms in group subset_H(H2O) group subset_H(H2O) id 978 979 981 982 984 985 987 988 990 991 100 atoms in group subset_H(H2O) group subset_H(H2O) id 993 994 996 997 999 1000 1002 1003 1005 1006 110 atoms in group subset_H(H2O) group subset_H(H2O) id 1008 1009 1011 1012 1014 1015 1017 1018 1020 1021 120 atoms in group subset_H(H2O) group subset_H(H2O) id 1023 1024 1026 1027 1029 1030 1032 1033 1035 1036 130 atoms in group subset_H(H2O) group subset_H(H2O) id 1038 1039 1041 1042 1044 1045 1047 1048 1050 1051 140 atoms in group subset_H(H2O) group subset_H(H2O) id 1053 1054 1056 1057 1059 1060 1062 1063 1065 1066 150 atoms in group subset_H(H2O) group subset_H(H2O) id 1068 1069 1071 1072 1074 1075 1077 1078 1080 1081 160 atoms in group subset_H(H2O) group subset_H(H2O) id 1083 1084 1086 1087 1089 1090 1092 1093 1095 1096 170 atoms in group subset_H(H2O) group subset_H(H2O) id 1098 1099 1101 1102 1104 1105 1107 1108 1110 1111 180 atoms in group subset_H(H2O) group subset_H(H2O) id 1113 1114 1116 1117 1119 1120 1122 1123 1125 1126 190 atoms in group subset_H(H2O) group subset_H(H2O) id 1128 1129 1131 1132 1134 1135 1137 1138 1140 1141 200 atoms in group subset_H(H2O) group subset_H(H2O) id 1143 1144 1146 1147 1149 1150 1152 1153 1155 1156 210 atoms in group subset_H(H2O) group subset_H(H2O) id 1158 1159 1161 1162 1164 1165 1167 1168 1170 1171 220 atoms in group subset_H(H2O) group subset_H(H2O) id 1173 1174 1176 1177 1179 1180 1182 1183 1185 1186 230 atoms in group subset_H(H2O) group subset_H(H2O) id 1188 1189 1191 1192 1194 1195 1197 1198 1200 1201 240 atoms in group subset_H(H2O) group subset_H(H2O) id 1203 1204 1206 1207 1209 1210 1212 1213 1215 1216 250 atoms in group subset_H(H2O) group subset_H(H2O) id 1218 1219 1221 1222 1224 1225 1227 1228 1230 1231 260 atoms in group subset_H(H2O) group subset_H(H2O) id 1233 1234 1236 1237 1239 1240 1242 1243 1245 1246 270 atoms in group subset_H(H2O) group subset_H(H2O) id 1248 1249 1251 1252 1254 1255 1257 1258 1260 1261 280 atoms in group subset_H(H2O) group subset_H(H2O) id 1263 1264 1266 1267 1269 1270 1272 1273 1275 1276 290 atoms in group subset_H(H2O) group subset_H(H2O) id 1278 1279 1281 1282 1284 1285 1287 1288 1290 1291 300 atoms in group subset_H(H2O) group subset_H(H2O) id 1293 1294 1296 1297 1299 1300 1302 1303 1305 1306 310 atoms in group subset_H(H2O) group subset_H(H2O) id 1308 1309 1311 1312 1314 1315 1317 1318 1320 1321 320 atoms in group subset_H(H2O) group subset_H(H2O) id 1323 1324 1326 1327 1329 1330 1332 1333 1335 1336 330 atoms in group subset_H(H2O) group subset_H(H2O) id 1338 1339 1341 1342 1344 1345 1347 1348 1350 1351 340 atoms in group subset_H(H2O) group subset_H(H2O) id 1353 1354 1356 1357 1359 1360 1362 1363 1365 1366 350 atoms in group subset_H(H2O) group subset_H(H2O) id 1368 1369 1371 1372 1374 1375 1377 1378 1380 1381 360 atoms in group subset_H(H2O) group subset_H(H2O) id 1383 1384 1386 1387 1389 1390 1392 1393 1395 1396 370 atoms in group subset_H(H2O) group subset_H(H2O) id 1398 1399 1401 1402 1404 1405 1407 1408 1410 1411 380 atoms in group subset_H(H2O) group subset_H(H2O) id 1413 1414 1416 1417 1419 1420 1422 1423 1425 1426 390 atoms in group subset_H(H2O) group subset_H(H2O) id 1428 1429 1431 1432 1434 1435 1437 1438 1440 1441 400 atoms in group subset_H(H2O) group subset_H(H2O) id 1443 1444 1446 1447 1449 1450 1452 1453 1455 1456 410 atoms in group subset_H(H2O) group subset_H(H2O) id 1458 1459 1461 1462 1464 1465 1467 1468 1470 1471 420 atoms in group subset_H(H2O) group subset_H(H2O) id 1473 1474 1476 1477 1479 1480 1482 1483 1485 1486 430 atoms in group subset_H(H2O) group subset_H(H2O) id 1488 1489 1491 1492 1494 1495 1497 1498 1500 1501 440 atoms in group subset_H(H2O) group subset_H(H2O) id 1503 1504 1506 1507 1509 1510 1512 1513 1515 1516 450 atoms in group subset_H(H2O) group subset_H(H2O) id 1518 1519 1521 1522 1524 1525 1527 1528 1530 1531 460 atoms in group subset_H(H2O) group subset_H(H2O) id 1533 1534 1536 1537 1539 1540 1542 1543 1545 1546 470 atoms in group subset_H(H2O) group subset_H(H2O) id 1548 1549 1551 1552 1554 1555 1557 1558 1560 1561 480 atoms in group subset_H(H2O) group subset_H(H2O) id 1563 1564 1566 1567 1569 1570 1572 1573 1575 1576 490 atoms in group subset_H(H2O) group subset_H(H2O) id 1578 1579 1581 1582 1584 1585 1587 1588 1590 1591 500 atoms in group subset_H(H2O) group subset_H(H2O) id 1593 1594 1596 1597 1599 1600 1602 1603 1605 1606 510 atoms in group subset_H(H2O) group subset_H(H2O) id 1608 1609 1611 1612 1614 1615 1617 1618 1620 1621 520 atoms in group subset_H(H2O) group subset_H(H2O) id 1623 1624 1626 1627 1629 1630 1632 1633 1635 1636 530 atoms in group subset_H(H2O) group subset_H(H2O) id 1638 1639 1641 1642 1644 1645 1647 1648 1650 1651 540 atoms in group subset_H(H2O) group subset_H(H2O) id 1653 1654 1656 1657 1659 1660 1662 1663 1665 1666 550 atoms in group subset_H(H2O) group subset_H(H2O) id 1668 1669 1671 1672 1674 1675 1677 1678 1680 1681 560 atoms in group subset_H(H2O) group subset_H(H2O) id 1683 1684 1686 1687 1689 1690 1692 1693 1695 1696 570 atoms in group subset_H(H2O) group subset_H(H2O) id 1698 1699 1701 1702 1704 1705 1707 1708 1710 1711 580 atoms in group subset_H(H2O) group subset_H(H2O) id 1713 1714 1716 1717 1719 1720 1722 1723 1725 1726 590 atoms in group subset_H(H2O) group subset_H(H2O) id 1728 1729 1731 1732 1734 1735 1737 1738 1740 1741 600 atoms in group subset_H(H2O) group subset_H(H2O) id 1743 1744 1746 1747 1749 1750 1752 1753 1755 1756 610 atoms in group subset_H(H2O) group subset_H(H2O) id 1758 1759 1761 1762 1764 1765 1767 1768 1770 1771 620 atoms in group subset_H(H2O) group subset_H(H2O) id 1773 1774 1776 1777 1779 1780 1782 1783 1785 1786 630 atoms in group subset_H(H2O) group subset_H(H2O) id 1788 1789 1791 1792 1794 1795 1797 1798 1800 1801 640 atoms in group subset_H(H2O) group subset_H(H2O) id 1803 1804 1806 1807 1809 1810 1812 1813 1815 1816 650 atoms in group subset_H(H2O) group subset_H(H2O) id 1818 1819 1821 1822 1824 1825 1827 1828 1830 1831 660 atoms in group subset_H(H2O) group subset_H(H2O) id 1833 1834 1836 1837 1839 1840 1842 1843 1845 1846 670 atoms in group subset_H(H2O) group subset_H(H2O) id 1848 1849 1851 1852 1854 1855 1857 1858 1860 1861 680 atoms in group subset_H(H2O) group subset_H(H2O) id 1863 1864 1866 1867 1869 1870 1872 1873 1875 1876 690 atoms in group subset_H(H2O) group subset_H(H2O) id 1878 1879 1881 1882 1884 1885 1887 1888 1890 1891 700 atoms in group subset_H(H2O) group subset_H(H2O) id 1893 1894 1896 1897 1899 1900 1902 1903 1905 1906 710 atoms in group subset_H(H2O) group subset_H(H2O) id 1908 1909 1911 1912 1914 1915 1917 1918 1920 1921 720 atoms in group subset_H(H2O) group subset_H(H2O) id 1923 1924 1926 1927 1929 1930 1932 1933 1935 1936 730 atoms in group subset_H(H2O) group subset_H(H2O) id 1938 1939 1941 1942 1944 1945 1947 1948 1950 1951 740 atoms in group subset_H(H2O) group subset_H(H2O) id 1953 1954 1956 1957 1959 1960 1962 1963 1965 1966 750 atoms in group subset_H(H2O) group subset_H(H2O) id 1968 1969 1971 1972 1974 1975 1977 1978 1980 1981 760 atoms in group subset_H(H2O) group subset_H(H2O) id 1983 1984 1986 1987 1989 1990 1992 1993 1995 1996 770 atoms in group subset_H(H2O) group subset_H(H2O) id 1998 1999 2001 2002 2004 2005 2007 2008 2010 2011 780 atoms in group subset_H(H2O) group subset_H(H2O) id 2013 2014 2016 2017 2019 2020 2022 2023 2025 2026 790 atoms in group subset_H(H2O) group subset_H(H2O) id 2028 2029 2031 2032 2034 2035 2037 2038 2040 2041 800 atoms in group subset_H(H2O) group subset_H(H2O) id 2043 2044 2046 2047 2049 2050 2052 2053 2055 2056 810 atoms in group subset_H(H2O) group subset_H(H2O) id 2058 2059 2061 2062 2064 2065 2067 2068 2070 2071 820 atoms in group subset_H(H2O) group subset_H(H2O) id 2073 2074 2076 2077 2079 2080 2082 2083 2085 2086 830 atoms in group subset_H(H2O) group subset_H(H2O) id 2088 2089 2091 2092 2094 2095 2097 2098 2100 2101 840 atoms in group subset_H(H2O) group subset_H(H2O) id 2103 2104 2106 2107 2109 2110 2112 2113 2115 2116 850 atoms in group subset_H(H2O) group subset_H(H2O) id 2118 2119 2121 2122 2124 2125 2127 2128 2130 2131 860 atoms in group subset_H(H2O) group subset_H(H2O) id 2133 2134 2136 2137 2139 2140 2142 2143 2145 2146 870 atoms in group subset_H(H2O) group subset_H(H2O) id 2148 2149 2151 2152 2154 2155 2157 2158 2160 2161 880 atoms in group subset_H(H2O) group subset_H(H2O) id 2163 2164 2166 2167 2169 2170 2172 2173 2175 2176 890 atoms in group subset_H(H2O) group subset_H(H2O) id 2178 2179 2181 2182 2184 2185 2187 2188 2190 2191 900 atoms in group subset_H(H2O) group subset_H(H2O) id 2193 2194 2196 2197 2199 2200 2202 2203 2205 2206 910 atoms in group subset_H(H2O) group subset_H(H2O) id 2208 2209 2211 2212 2214 2215 2217 2218 2220 2221 920 atoms in group subset_H(H2O) group subset_H(H2O) id 2223 2224 2226 2227 2229 2230 2232 2233 2235 2236 930 atoms in group subset_H(H2O) group subset_H(H2O) id 2238 2239 2241 2242 2244 2245 2247 2248 2250 2251 940 atoms in group subset_H(H2O) group subset_H(H2O) id 2253 2254 2256 2257 2259 2260 2262 2263 2265 2266 950 atoms in group subset_H(H2O) group subset_H(H2O) id 2268 2269 2271 2272 2274 2275 2277 2278 2280 2281 960 atoms in group subset_H(H2O) group subset_H(H2O) id 2283 2284 2286 2287 2289 2290 2292 2293 2295 2296 970 atoms in group subset_H(H2O) group subset_H(H2O) id 2298 2299 2301 2302 2304 2305 2307 2308 2310 2311 980 atoms in group subset_H(H2O) group subset_H(H2O) id 2313 2314 2316 2317 2319 2320 2322 2323 2325 2326 990 atoms in group subset_H(H2O) group subset_H(H2O) id 2328 2329 2331 2332 2334 2335 2337 2338 2340 2341 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 2343 2344 2346 2347 2349 2350 2352 2353 2355 2356 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 2358 2359 2361 2362 2364 2365 2367 2368 2370 2371 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 2373 2374 2376 2377 2379 2380 2382 2383 2385 2386 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 2388 2389 2391 2392 2394 2395 2397 2398 2400 2401 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 2403 2404 2406 2407 2409 2410 2412 2413 2415 2416 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 2418 2419 2421 2422 2424 2425 2427 2428 2430 2431 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 2433 2434 2436 2437 2439 2440 2442 2443 2445 2446 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 2448 2449 2451 2452 2454 2455 2457 2458 2460 2461 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 2463 2464 2466 2467 2469 2470 2472 2473 2475 2476 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 2478 2479 2481 2482 2484 2485 2487 2488 2490 2491 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 2493 2494 2496 2497 2499 2500 2502 2503 2505 2506 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 2508 2509 2511 2512 2514 2515 2517 2518 2520 2521 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 2523 2524 2526 2527 2529 2530 2532 2533 2535 2536 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 2538 2539 2541 2542 2544 2545 2547 2548 2550 2551 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 2553 2554 2556 2557 2559 2560 2562 2563 2565 2566 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 2568 2569 2571 2572 2574 2575 2577 2578 2580 2581 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 2583 2584 2586 2587 2589 2590 2592 2593 2595 2596 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 2598 2599 2601 2602 2604 2605 2607 2608 2610 2611 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 2613 2614 2616 2617 2619 2620 2622 2623 2625 2626 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 2628 2629 2631 2632 2634 2635 2637 2638 2640 2641 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 2643 2644 2646 2647 2649 2650 2652 2653 2655 2656 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 2658 2659 2661 2662 2664 2665 2667 2668 2670 2671 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 2673 2674 2676 2677 2679 2680 2682 2683 2685 2686 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 2688 2689 2691 2692 2694 2695 2697 2698 2700 2701 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 2703 2704 2706 2707 2709 2710 2712 2713 2715 2716 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 2718 2719 2721 2722 2724 2725 2727 2728 2730 2731 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 2733 2734 2736 2737 2739 2740 2742 2743 2745 2746 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 2748 2749 2751 2752 2754 2755 2757 2758 2760 2761 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 2763 2764 2766 2767 2769 2770 2772 2773 2775 2776 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 2778 2779 2781 2782 2784 2785 2787 2788 2790 2791 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 2793 2794 2796 2797 2799 2800 2802 2803 2805 2806 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 2808 2809 2811 2812 2814 2815 2817 2818 2820 2821 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 2823 2824 2826 2827 2829 2830 2832 2833 2835 2836 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 2838 2839 2841 2842 2844 2845 2847 2848 2850 2851 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 2853 2854 2856 2857 2859 2860 2862 2863 2865 2866 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 2868 2869 2871 2872 2874 2875 2877 2878 2880 2881 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 2883 2884 2886 2887 2889 2890 2892 2893 2895 2896 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 2898 2899 2901 2902 2904 2905 2907 2908 2910 2911 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 2913 2914 2916 2917 2919 2920 2922 2923 2925 2926 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 2928 2929 2931 2932 2934 2935 2937 2938 2940 2941 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 2943 2944 2946 2947 2949 2950 2952 2953 2955 2956 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 2958 2959 2961 2962 2964 2965 2967 2968 2970 2971 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 2973 2974 2976 2977 2979 2980 2982 2983 2985 2986 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 2988 2989 2991 2992 2994 2995 2997 2998 3000 3001 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 3003 3004 3006 3007 3009 3010 3012 3013 3015 3016 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 3018 3019 3021 3022 3024 3025 3027 3028 3030 3031 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 3033 3034 3036 3037 3039 3040 3042 3043 3045 3046 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 3048 3049 3051 3052 3054 3055 3057 3058 3060 3061 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 3063 3064 3066 3067 3069 3070 3072 3073 3075 3076 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 3078 3079 3081 3082 3084 3085 3087 3088 3090 3091 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 3093 3094 3096 3097 3099 3100 3102 3103 3105 3106 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 3108 3109 3111 3112 3114 3115 3117 3118 3120 3121 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 3123 3124 3126 3127 3129 3130 3132 3133 3135 3136 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 3138 3139 3141 3142 3144 3145 3147 3148 3150 3151 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 3153 3154 3156 3157 3159 3160 3162 3163 3165 3166 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 3168 3169 3171 3172 3174 3175 3177 3178 3180 3181 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 3183 3184 3186 3187 3189 3190 3192 3193 3195 3196 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 3198 3199 3201 3202 3204 3205 3207 3208 3210 3211 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 3213 3214 3216 3217 3219 3220 3222 3223 3225 3226 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 3228 3229 3231 3232 3234 3235 3237 3238 3240 3241 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 3243 3244 3246 3247 3249 3250 3252 3253 3255 3256 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 3258 3259 3261 3262 3264 3265 3267 3268 3270 3271 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 3273 3274 3276 3277 3279 3280 3282 3283 3285 3286 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 3288 3289 3291 3292 3294 3295 3297 3298 3300 3301 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 3303 3304 3306 3307 3309 3310 3312 3313 3315 3316 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 3318 3319 3321 3322 3324 3325 3327 3328 3330 3331 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 3333 3334 3336 3337 3339 3340 3342 3343 3345 3346 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 3348 3349 3351 3352 3354 3355 3357 3358 3360 3361 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 3363 3364 3366 3367 3369 3370 3372 3373 3375 3376 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 3378 3379 3381 3382 3384 3385 3387 3388 3390 3391 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 3393 3394 3396 3397 3399 3400 3402 3403 3405 3406 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 3408 3409 3411 3412 3414 3415 3417 3418 3420 3421 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 3423 3424 3426 3427 3429 3430 3432 3433 3435 3436 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 3438 3439 3441 3442 3444 3445 3447 3448 3450 3451 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 3453 3454 3456 3457 3459 3460 3462 3463 3465 3466 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 3468 3469 3471 3472 3474 3475 3477 3478 3480 3481 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 3483 3484 3486 3487 3489 3490 3492 3493 3495 3496 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 3498 3499 3501 3502 3504 3505 3507 3508 3510 3511 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 3513 3514 3516 3517 3519 3520 3522 3523 3525 3526 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 3528 3529 3531 3532 3534 3535 3537 3538 3540 3541 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 3543 3544 3546 3547 3549 3550 3552 3553 3555 3556 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 3558 3559 3561 3562 3564 3565 3567 3568 3570 3571 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 3573 3574 3576 3577 3579 3580 3582 3583 3585 3586 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 3588 3589 3591 3592 3594 3595 3597 3598 3600 3601 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 3603 3604 3606 3607 3609 3610 3612 3613 3615 3616 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 3618 3619 3621 3622 3624 3625 3627 3628 3630 3631 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 3633 3634 3636 3637 3639 3640 3642 3643 3645 3646 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 3648 3649 3651 3652 3654 3655 3657 3658 3660 3661 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 3663 3664 3666 3667 3669 3670 3672 3673 3675 3676 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 3678 3679 3681 3682 3684 3685 3687 3688 3690 3691 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 3693 3694 3696 3697 3699 3700 3702 3703 3705 3706 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 3708 3709 3711 3712 3714 3715 3717 3718 3720 3721 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 3723 3724 3726 3727 3729 3730 3732 3733 3735 3736 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 3738 3739 3741 3742 3744 3745 3747 3748 3750 3751 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 3753 3754 3756 3757 3759 3760 3762 3763 3765 3766 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 3768 3769 3771 3772 3774 3775 3777 3778 3780 3781 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 3783 3784 3786 3787 3789 3790 3792 3793 3795 3796 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 3798 3799 3801 3802 3804 3805 3807 3808 3810 3811 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 3813 3814 3816 3817 3819 3820 3822 3823 3825 3826 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 3828 3829 3831 3832 3834 3835 3837 3838 3840 3841 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 3843 3844 3846 3847 3849 3850 3852 3853 3855 3856 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 3858 3859 3861 3862 3864 3865 3867 3868 3870 3871 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 3873 3874 3876 3877 3879 3880 3882 3883 3885 3886 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 3888 3889 3891 3892 3894 3895 3897 3898 3900 3901 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 3903 3904 3906 3907 3909 3910 3912 3913 3915 3916 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 3918 3919 3921 3922 3924 3925 3927 3928 3930 3931 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 3933 3934 3936 3937 3939 3940 3942 3943 3945 3946 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 3948 3949 3951 3952 3954 3955 3957 3958 3960 3961 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 3963 3964 3966 3967 3969 3970 3972 3973 3975 3976 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 3978 3979 3981 3982 3984 3985 3987 3988 3990 3991 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 3993 3994 3996 3997 3999 4000 4002 4003 4005 4006 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 4008 4009 4011 4012 4014 4015 4017 4018 4020 4021 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 4023 4024 4026 4027 4029 4030 4032 4033 4035 4036 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 4038 4039 4041 4042 4044 4045 4047 4048 4050 4051 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 4053 4054 4056 4057 4059 4060 4062 4063 4065 4066 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 4068 4069 4071 4072 4074 4075 4077 4078 4080 4081 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 4083 4084 4086 4087 4089 4090 4092 4093 4095 4096 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 4098 4099 4101 4102 4104 4105 4107 4108 4110 4111 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 4113 4114 4116 4117 4119 4120 4122 4123 4125 4126 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 4128 4129 4131 4132 4134 4135 4137 4138 4140 4141 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 4143 4144 4146 4147 4149 4150 4152 4153 4155 4156 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 4158 4159 4161 4162 4164 4165 4167 4168 4170 4171 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 4173 4174 4176 4177 4179 4180 4182 4183 4185 4186 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 4188 4189 4191 4192 4194 4195 4197 4198 4200 4201 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 4203 4204 4206 4207 4209 4210 4212 4213 4215 4216 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 4218 4219 4221 4222 4224 4225 4227 4228 4230 4231 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 4233 4234 4236 4237 4239 4240 4242 4243 4245 4246 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 4248 4249 4251 4252 4254 4255 4257 4258 4260 4261 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 4263 4264 4266 4267 4269 4270 4272 4273 4275 4276 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 4278 4279 4281 4282 4284 4285 4287 4288 4290 4291 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 4293 4294 4296 4297 4299 4300 4302 4303 4305 4306 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 4308 4309 4311 4312 4314 4315 4317 4318 4320 4321 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 4323 4324 4326 4327 4329 4330 4332 4333 4335 4336 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 4338 4339 4341 4342 4344 4345 4347 4348 4350 4351 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 4353 4354 4356 4357 4359 4360 4362 4363 4365 4366 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 4368 4369 4371 4372 4374 4375 4377 4378 4380 4381 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 4383 4384 4386 4387 4389 4390 4392 4393 4395 4396 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 4398 4399 4401 4402 4404 4405 4407 4408 4410 4411 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 4413 4414 4416 4417 4419 4420 4422 4423 4425 4426 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 4428 4429 4431 4432 4434 4435 4437 4438 4440 4441 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 4443 4444 4446 4447 4449 4450 4452 4453 4455 4456 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 4458 4459 4461 4462 4464 4465 4467 4468 4470 4471 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 4473 4474 4476 4477 4479 4480 4482 4483 4485 4486 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 4488 4489 4491 4492 4494 4495 4497 4498 4500 4501 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 4503 4504 4506 4507 4509 4510 4512 4513 4515 4516 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 4518 4519 4521 4522 4524 4525 4527 4528 4530 4531 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 4533 4534 4536 4537 4539 4540 4542 4543 4545 4546 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 4548 4549 4551 4552 4554 4555 4557 4558 4560 4561 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 4563 4564 4566 4567 4569 4570 4572 4573 4575 4576 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 4578 4579 4581 4582 4584 4585 4587 4588 4590 4591 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 4593 4594 4596 4597 4599 4600 4602 4603 4605 4606 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 4608 4609 4611 4612 4614 4615 4617 4618 4620 4621 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 4623 4624 4626 4627 4629 4630 4632 4633 4635 4636 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 4638 4639 4641 4642 4644 4645 4647 4648 4650 4651 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 4653 4654 4656 4657 4659 4660 4662 4663 4665 4666 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 4668 4669 4671 4672 4674 4675 4677 4678 4680 4681 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 4683 4684 4686 4687 4689 4690 4692 4693 4695 4696 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 4698 4699 4701 4702 4704 4705 4707 4708 4710 4711 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 4713 4714 4716 4717 4719 4720 4722 4723 4725 4726 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 4728 4729 4731 4732 4734 4735 4737 4738 4740 4741 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 4743 4744 4746 4747 4749 4750 4752 4753 4755 4756 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 4758 4759 4761 4762 4764 4765 4767 4768 4770 4771 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 4773 4774 4776 4777 4779 4780 4782 4783 4785 4786 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 4788 4789 4791 4792 4794 4795 4797 4798 4800 4801 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 4803 4804 4806 4807 4809 4810 4812 4813 4815 4816 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 4818 4819 4821 4822 4824 4825 4827 4828 4830 4831 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 4833 4834 4836 4837 4839 4840 4842 4843 4845 4846 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 4848 4849 4851 4852 4854 4855 4857 4858 4860 4861 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 4863 4864 4866 4867 4869 4870 4872 4873 4875 4876 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 4878 4879 4881 4882 4884 4885 4887 4888 4890 4891 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 4893 4894 4896 4897 4899 4900 4902 4903 4905 4906 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 4908 4909 4911 4912 4914 4915 4917 4918 4920 4921 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 4923 4924 4926 4927 4929 4930 4932 4933 4935 4936 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 4938 4939 4941 4942 4944 4945 4947 4948 4950 4951 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 4953 4954 4956 4957 4959 4960 4962 4963 4965 4966 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 4968 4969 4971 4972 4974 4975 4977 4978 4980 4981 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 4983 4984 4986 4987 4989 4990 4992 4993 4995 4996 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 4998 4999 5001 5002 5004 5005 5007 5008 5010 5011 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 5013 5014 5016 5017 5019 5020 5022 5023 5025 5026 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 5028 5029 5031 5032 5034 5035 5037 5038 5040 5041 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 5043 5044 5046 5047 5049 5050 5052 5053 5055 5056 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 5058 5059 5061 5062 5064 5065 5067 5068 5070 5071 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 5073 5074 5076 5077 5079 5080 5082 5083 5085 5086 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 5088 5089 5091 5092 5094 5095 5097 5098 5100 5101 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 5103 5104 5106 5107 5109 5110 5112 5113 5115 5116 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 5118 5119 5121 5122 5124 5125 5127 5128 5130 5131 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 5133 5134 5136 5137 5139 5140 5142 5143 5145 5146 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 5148 5149 5151 5152 5154 5155 5157 5158 5160 5161 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 5163 5164 5166 5167 5169 5170 5172 5173 5175 5176 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 5178 5179 5181 5182 5184 5185 5187 5188 5190 5191 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 5193 5194 5196 5197 5199 5200 5202 5203 5205 5206 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 5208 5209 5211 5212 5214 5215 5217 5218 5220 5221 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 5223 5224 5226 5227 5229 5230 5232 5233 5235 5236 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 5238 5239 5241 5242 5244 5245 5247 5248 5250 5251 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 5253 5254 5256 5257 5259 5260 5262 5263 5265 5266 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 5268 5269 5271 5272 5274 5275 5277 5278 5280 5281 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 5283 5284 5286 5287 5289 5290 5292 5293 5295 5296 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 5298 5299 5301 5302 5304 5305 5307 5308 5310 5311 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 5313 5314 5316 5317 5319 5320 5322 5323 5325 5326 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 5328 5329 5331 5332 5334 5335 5337 5338 5340 5341 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 5343 5344 5346 5347 5349 5350 5352 5353 5355 5356 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 5358 5359 5361 5362 5364 5365 5367 5368 5370 5371 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 5373 5374 5376 5377 5379 5380 5382 5383 5385 5386 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 5388 5389 5391 5392 5394 5395 5397 5398 5400 5401 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 5403 5404 5406 5407 5409 5410 5412 5413 5415 5416 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 5418 5419 5421 5422 5424 5425 5427 5428 5430 5431 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 5433 5434 5436 5437 5439 5440 5442 5443 5445 5446 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 5448 5449 5451 5452 5454 5455 5457 5458 5460 5461 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 5463 5464 5466 5467 5469 5470 5472 5473 5475 5476 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 5478 5479 5481 5482 5484 5485 5487 5488 5490 5491 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 5493 5494 5496 5497 5499 5500 5502 5503 5505 5506 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 5508 5509 5511 5512 5514 5515 5517 5518 5520 5521 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 5523 5524 5526 5527 5529 5530 5532 5533 5535 5536 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 5538 5539 5541 5542 5544 5545 5547 5548 5550 5551 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 5553 5554 5556 5557 5559 5560 5562 5563 5565 5566 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 5568 5569 5571 5572 5574 5575 5577 5578 5580 5581 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 5583 5584 5586 5587 5589 5590 5592 5593 5595 5596 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 5598 5599 5601 5602 5604 5605 5607 5608 5610 5611 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 5613 5614 5616 5617 5619 5620 5622 5623 5625 5626 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 5628 5629 5631 5632 5634 5635 5637 5638 5640 5641 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 5643 5644 5646 5647 5649 5650 5652 5653 5655 5656 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 5658 5659 5661 5662 5664 5665 5667 5668 5670 5671 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 5673 5674 5676 5677 5679 5680 5682 5683 5685 5686 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 5688 5689 5691 5692 5694 5695 5697 5698 5700 5701 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 5703 5704 5706 5707 5709 5710 5712 5713 5715 5716 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 5718 5719 5721 5722 5724 5725 5727 5728 5730 5731 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 5733 5734 5736 5737 5739 5740 5742 5743 5745 5746 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 5748 5749 5751 5752 5754 5755 5757 5758 5760 5761 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 5763 5764 5766 5767 5769 5770 5772 5773 5775 5776 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 5778 5779 5781 5782 5784 5785 5787 5788 5790 5791 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 5793 5794 5796 5797 5799 5800 5802 5803 5805 5806 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 5808 5809 5811 5812 5814 5815 5817 5818 5820 5821 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 5823 5824 5826 5827 5829 5830 5832 5833 5835 5836 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 5838 5839 5841 5842 5844 5845 5847 5848 5850 5851 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 5853 5854 5856 5857 5859 5860 5862 5863 5865 5866 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 5868 5869 5871 5872 5874 5875 5877 5878 5880 5881 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 5883 5884 5886 5887 5889 5890 5892 5893 5895 5896 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 5898 5899 5901 5902 5904 5905 5907 5908 5910 5911 3380 atoms in group subset_H(H2O) group subset_H(H2O) id 5913 5914 5916 5917 5919 5920 5922 5923 5925 5926 3390 atoms in group subset_H(H2O) group subset_H(H2O) id 5928 5929 5931 5932 5934 5935 5937 5938 5940 5941 3400 atoms in group subset_H(H2O) group subset_H(H2O) id 5943 5944 5946 5947 5949 5950 5952 5953 5955 5956 3410 atoms in group subset_H(H2O) group subset_H(H2O) id 5958 5959 5961 5962 5964 5965 5967 5968 5970 5971 3420 atoms in group subset_H(H2O) group subset_H(H2O) id 5973 5974 5976 5977 5979 5980 5982 5983 5985 5986 3430 atoms in group subset_H(H2O) group subset_H(H2O) id 5988 5989 5991 5992 5994 5995 5997 5998 6000 6001 3440 atoms in group subset_H(H2O) group subset_H(H2O) id 6003 6004 6006 6007 6009 6010 6012 6013 6015 6016 3450 atoms in group subset_H(H2O) group subset_H(H2O) id 6018 6019 6021 6022 6024 6025 6027 6028 6030 6031 3460 atoms in group subset_H(H2O) group subset_H(H2O) id 6033 6034 6036 6037 6039 6040 6042 6043 6045 6046 3470 atoms in group subset_H(H2O) group subset_H(H2O) id 6048 6049 6051 6052 6054 6055 6057 6058 6060 6061 3480 atoms in group subset_H(H2O) group subset_H(H2O) id 6063 6064 6066 6067 6069 6070 6072 6073 6075 6076 3490 atoms in group subset_H(H2O) group subset_H(H2O) id 6078 6079 6081 6082 6084 6085 6087 6088 6090 6091 3500 atoms in group subset_H(H2O) group subset_H(H2O) id 6093 6094 6096 6097 6099 6100 6102 6103 6105 6106 3510 atoms in group subset_H(H2O) group subset_H(H2O) id 6108 6109 6111 6112 6114 6115 6117 6118 6120 6121 3520 atoms in group subset_H(H2O) group subset_H(H2O) id 6123 6124 6126 6127 6129 6130 6132 6133 6135 6136 3530 atoms in group subset_H(H2O) group subset_H(H2O) id 6138 6139 6141 6142 6144 6145 6147 6148 6150 6151 3540 atoms in group subset_H(H2O) group subset_H(H2O) id 6153 6154 6156 6157 6159 6160 6162 6163 6165 6166 3550 atoms in group subset_H(H2O) group subset_H(H2O) id 6168 6169 6171 6172 6174 6175 6177 6178 6180 6181 3560 atoms in group subset_H(H2O) group subset_H(H2O) id 6183 6184 6186 6187 6189 6190 6192 6193 6195 6196 3570 atoms in group subset_H(H2O) group subset_H(H2O) id 6198 6199 6201 6202 6204 6205 6207 6208 6210 6211 3580 atoms in group subset_H(H2O) group subset_H(H2O) id 6213 6214 6216 6217 6219 6220 6222 6223 6225 6226 3590 atoms in group subset_H(H2O) group subset_H(H2O) id 6228 6229 6231 6232 6234 6235 6237 6238 6240 6241 3600 atoms in group subset_H(H2O) group subset_H(H2O) id 6243 6244 6246 6247 6249 6250 6252 6253 6255 6256 3610 atoms in group subset_H(H2O) group subset_H(H2O) id 6258 6259 6261 6262 6264 6265 6267 6268 6270 6271 3620 atoms in group subset_H(H2O) group subset_H(H2O) id 6273 6274 6276 6277 6279 6280 6282 6283 6285 6286 3630 atoms in group subset_H(H2O) group subset_H(H2O) id 6288 6289 6291 6292 6294 6295 6297 6298 6300 6301 3640 atoms in group subset_H(H2O) group subset_H(H2O) id 6303 6304 6306 6307 6309 6310 6312 6313 6315 6316 3650 atoms in group subset_H(H2O) group subset_H(H2O) id 6318 6319 6321 6322 6324 6325 6327 6328 6330 6331 3660 atoms in group subset_H(H2O) group subset_H(H2O) id 6333 6334 6336 6337 6339 6340 6342 6343 6345 6346 3670 atoms in group subset_H(H2O) group subset_H(H2O) id 6348 6349 6351 6352 6354 6355 6357 6358 6360 6361 3680 atoms in group subset_H(H2O) group subset_H(H2O) id 6363 6364 6366 6367 6369 6370 6372 6373 6375 6376 3690 atoms in group subset_H(H2O) group subset_H(H2O) id 6378 6379 6381 6382 6384 6385 6387 6388 6390 6391 3700 atoms in group subset_H(H2O) group subset_H(H2O) id 6393 6394 6396 6397 6399 6400 6402 6403 6405 6406 3710 atoms in group subset_H(H2O) group subset_H(H2O) id 6408 6409 6411 6412 6414 6415 6417 6418 6420 6421 3720 atoms in group subset_H(H2O) group subset_H(H2O) id 6423 6424 6426 6427 6429 6430 6432 6433 6435 6436 3730 atoms in group subset_H(H2O) group subset_H(H2O) id 6438 6439 6441 6442 6444 6445 6447 6448 6450 6451 3740 atoms in group subset_H(H2O) group subset_H(H2O) id 6453 6454 6456 6457 6459 6460 6462 6463 6465 6466 3750 atoms in group subset_H(H2O) group subset_H(H2O) id 6468 6469 6471 6472 6474 6475 6477 6478 6480 6481 3760 atoms in group subset_H(H2O) group subset_H(H2O) id 6483 6484 6486 6487 6489 6490 6492 6493 6495 6496 3770 atoms in group subset_H(H2O) group subset_H(H2O) id 6498 6499 6501 6502 6504 6505 6507 6508 6510 6511 3780 atoms in group subset_H(H2O) group subset_H(H2O) id 6513 6514 6516 6517 6519 6520 6522 6523 6525 6526 3790 atoms in group subset_H(H2O) group subset_H(H2O) id 6528 6529 6531 6532 6534 6535 6537 6538 6540 6541 3800 atoms in group subset_H(H2O) group subset_H(H2O) id 6543 6544 6546 6547 6549 6550 6552 6553 6555 6556 3810 atoms in group subset_H(H2O) group subset_H(H2O) id 6558 6559 6561 6562 6564 6565 6567 6568 6570 6571 3820 atoms in group subset_H(H2O) group subset_H(H2O) id 6573 6574 6576 6577 6579 6580 6582 6583 6585 6586 3830 atoms in group subset_H(H2O) group subset_H(H2O) id 6588 6589 6591 6592 6594 6595 6597 6598 6600 6601 3840 atoms in group subset_H(H2O) group subset_H(H2O) id 6603 6604 6606 6607 6609 6610 6612 6613 6615 6616 3850 atoms in group subset_H(H2O) group subset_H(H2O) id 6618 6619 6621 6622 6624 6625 6627 6628 6630 6631 3860 atoms in group subset_H(H2O) group subset_H(H2O) id 6633 6634 6636 6637 6639 6640 6642 6643 6645 6646 3870 atoms in group subset_H(H2O) group subset_H(H2O) id 6648 6649 6651 6652 6654 6655 6657 6658 6660 6661 3880 atoms in group subset_H(H2O) group subset_H(H2O) id 6663 6664 6666 6667 6669 6670 6672 6673 6675 6676 3890 atoms in group subset_H(H2O) group subset_H(H2O) id 6678 6679 6681 6682 6684 6685 6687 6688 6690 6691 3900 atoms in group subset_H(H2O) group subset_H(H2O) id 6693 6694 6696 6697 6699 6700 6702 6703 6705 6706 3910 atoms in group subset_H(H2O) group subset_H(H2O) id 6708 6709 6711 6712 6714 6715 6717 6718 6720 6721 3920 atoms in group subset_H(H2O) group subset_H(H2O) id 6723 6724 6726 6727 6729 6730 6732 6733 6735 6736 3930 atoms in group subset_H(H2O) group subset_H(H2O) id 6738 6739 6741 6742 6744 6745 6747 6748 6750 6751 3940 atoms in group subset_H(H2O) group subset_H(H2O) id 6753 6754 6756 6757 6759 6760 6762 6763 6765 6766 3950 atoms in group subset_H(H2O) group subset_H(H2O) id 6768 6769 6771 6772 6774 6775 6777 6778 6780 6781 3960 atoms in group subset_H(H2O) group subset_H(H2O) id 6783 6784 6786 6787 6789 6790 6792 6793 6795 6796 3970 atoms in group subset_H(H2O) group subset_H(H2O) id 6798 6799 6801 6802 6804 6805 6807 6808 6810 6811 3980 atoms in group subset_H(H2O) group subset_H(H2O) id 6813 6814 6816 6817 6819 6820 6822 6823 6825 6826 3990 atoms in group subset_H(H2O) group subset_H(H2O) id 6828 6829 6831 6832 6834 6835 6837 6838 6840 6841 4000 atoms in group subset_H(H2O) group subset_H(H2O) id 6843 6844 6846 6847 6849 6850 6852 6853 6855 6856 4010 atoms in group subset_H(H2O) group subset_H(H2O) id 6858 6859 6861 6862 6864 6865 6867 6868 6870 6871 4020 atoms in group subset_H(H2O) group subset_H(H2O) id 6873 6874 6876 6877 6879 6880 6882 6883 6885 6886 4030 atoms in group subset_H(H2O) group subset_H(H2O) id 6888 6889 6891 6892 6894 6895 6897 6898 6900 6901 4040 atoms in group subset_H(H2O) group subset_H(H2O) id 6903 6904 6906 6907 6909 6910 6912 6913 6915 6916 4050 atoms in group subset_H(H2O) group subset_H(H2O) id 6918 6919 6921 6922 6924 6925 6927 6928 6930 6931 4060 atoms in group subset_H(H2O) group subset_H(H2O) id 6933 6934 6936 6937 6939 6940 6942 6943 6945 6946 4070 atoms in group subset_H(H2O) group subset_H(H2O) id 6948 6949 6951 6952 6954 6955 6957 6958 6960 6961 4080 atoms in group subset_H(H2O) group subset_H(H2O) id 6963 6964 6966 6967 6969 6970 6972 6973 6975 6976 4090 atoms in group subset_H(H2O) group subset_H(H2O) id 6978 6979 6981 6982 6984 6985 6987 6988 6990 6991 4100 atoms in group subset_H(H2O) group subset_H(H2O) id 6993 6994 6996 6997 6999 7000 7002 7003 7005 7006 4110 atoms in group subset_H(H2O) group subset_H(H2O) id 7008 7009 7011 7012 7014 7015 7017 7018 7020 7021 4120 atoms in group subset_H(H2O) group subset_H(H2O) id 7023 7024 7026 7027 7029 7030 7032 7033 7035 7036 4130 atoms in group subset_H(H2O) group subset_H(H2O) id 7038 7039 7041 7042 7044 7045 7047 7048 7050 7051 4140 atoms in group subset_H(H2O) group subset_H(H2O) id 7053 7054 7056 7057 7059 7060 7062 7063 7065 7066 4150 atoms in group subset_H(H2O) group subset_H(H2O) id 7068 7069 7071 7072 7074 7075 7077 7078 7080 7081 4160 atoms in group subset_H(H2O) group subset_H(H2O) id 7083 7084 7086 7087 7089 7090 7092 7093 7095 7096 4170 atoms in group subset_H(H2O) group subset_H(H2O) id 7098 7099 7101 7102 7104 7105 7107 7108 7110 7111 4180 atoms in group subset_H(H2O) group subset_H(H2O) id 7113 7114 7116 7117 7119 7120 7122 7123 7125 7126 4190 atoms in group subset_H(H2O) group subset_H(H2O) id 7128 7129 7131 7132 7134 7135 7137 7138 7140 7141 4200 atoms in group subset_H(H2O) group subset_H(H2O) id 7143 7144 7146 7147 7149 7150 7152 7153 7155 7156 4210 atoms in group subset_H(H2O) group subset_H(H2O) id 7158 7159 7161 7162 7164 7165 7167 7168 7170 7171 4220 atoms in group subset_H(H2O) group subset_H(H2O) id 7173 7174 7176 7177 7179 7180 7182 7183 7185 7186 4230 atoms in group subset_H(H2O) group subset_H(H2O) id 7188 7189 7191 7192 7194 7195 7197 7198 7200 7201 4240 atoms in group subset_H(H2O) group subset_H(H2O) id 7203 7204 7206 7207 7209 7210 7212 7213 7215 7216 4250 atoms in group subset_H(H2O) group subset_H(H2O) id 7218 7219 7221 7222 7224 7225 7227 7228 7230 7231 4260 atoms in group subset_H(H2O) group subset_H(H2O) id 7233 7234 7236 7237 7239 7240 7242 7243 7245 7246 4270 atoms in group subset_H(H2O) group subset_H(H2O) id 7248 7249 7251 7252 7254 7255 7257 7258 7260 7261 4280 atoms in group subset_H(H2O) group subset_H(H2O) id 7263 7264 7266 7267 7269 7270 7272 7273 7275 7276 4290 atoms in group subset_H(H2O) group subset_H(H2O) id 7278 7279 7281 7282 7284 7285 7287 7288 7290 7291 4300 atoms in group subset_H(H2O) group subset_H(H2O) id 7293 7294 7296 7297 7299 7300 7302 7303 7305 7306 4310 atoms in group subset_H(H2O) group subset_H(H2O) id 7308 7309 7311 7312 7314 7315 7317 7318 7320 7321 4320 atoms in group subset_H(H2O) group subset_H(H2O) id 7323 7324 7326 7327 7329 7330 7332 7333 7335 7336 4330 atoms in group subset_H(H2O) group subset_H(H2O) id 7338 7339 7341 7342 7344 7345 7347 7348 7350 7351 4340 atoms in group subset_H(H2O) group subset_H(H2O) id 7353 7354 7356 7357 7359 7360 7362 7363 7365 7366 4350 atoms in group subset_H(H2O) group subset_H(H2O) id 7368 7369 7371 7372 7374 7375 7377 7378 7380 7381 4360 atoms in group subset_H(H2O) group subset_H(H2O) id 7383 7384 7386 7387 7389 7390 7392 7393 7395 7396 4370 atoms in group subset_H(H2O) group subset_H(H2O) id 7398 7399 7401 7402 7404 7405 7407 7408 7410 7411 4380 atoms in group subset_H(H2O) group subset_H(H2O) id 7413 7414 7416 7417 7419 7420 7422 7423 7425 7426 4390 atoms in group subset_H(H2O) group subset_H(H2O) id 7428 7429 7431 7432 7434 7435 7437 7438 7440 7441 4400 atoms in group subset_H(H2O) group subset_H(H2O) id 7443 7444 7446 7447 7449 7450 7452 7453 7455 7456 4410 atoms in group subset_H(H2O) group subset_H(H2O) id 7458 7459 7461 7462 7464 7465 7467 7468 7470 7471 4420 atoms in group subset_H(H2O) group subset_H(H2O) id 7473 7474 7476 7477 7479 7480 7482 7483 7485 7486 4430 atoms in group subset_H(H2O) group subset_H(H2O) id 7488 7489 7491 7492 7494 7495 7497 7498 7500 7501 4440 atoms in group subset_H(H2O) group subset_H(H2O) id 7503 7504 7506 7507 7509 7510 7512 7513 7515 7516 4450 atoms in group subset_H(H2O) group subset_H(H2O) id 7518 7519 7521 7522 7524 7525 7527 7528 7530 7531 4460 atoms in group subset_H(H2O) group subset_H(H2O) id 7533 7534 7536 7537 7539 7540 7542 7543 7545 7546 4470 atoms in group subset_H(H2O) group subset_H(H2O) id 7548 7549 7551 7552 7554 7555 7557 7558 7560 7561 4480 atoms in group subset_H(H2O) group subset_H(H2O) id 7563 7564 7566 7567 7569 7570 7572 7573 7575 7576 4490 atoms in group subset_H(H2O) group subset_H(H2O) id 7578 7579 7581 7582 7584 7585 7587 7588 7590 7591 4500 atoms in group subset_H(H2O) group subset_H(H2O) id 7593 7594 7596 7597 7599 7600 7602 7603 7605 7606 4510 atoms in group subset_H(H2O) group subset_H(H2O) id 7608 7609 7611 7612 7614 7615 7617 7618 7620 7621 4520 atoms in group subset_H(H2O) group subset_H(H2O) id 7623 7624 7626 7627 7629 7630 7632 7633 7635 7636 4530 atoms in group subset_H(H2O) group subset_H(H2O) id 7638 7639 7641 7642 7644 7645 7647 7648 7650 7651 4540 atoms in group subset_H(H2O) group subset_H(H2O) id 7653 7654 7656 7657 7659 7660 7662 7663 7665 7666 4550 atoms in group subset_H(H2O) group subset_H(H2O) id 7668 7669 7671 7672 7674 7675 7677 7678 7680 7681 4560 atoms in group subset_H(H2O) group subset_H(H2O) id 7683 7684 7686 7687 7689 7690 7692 7693 7695 7696 4570 atoms in group subset_H(H2O) group subset_H(H2O) id 7698 7699 7701 7702 7704 7705 7707 7708 7710 7711 4580 atoms in group subset_H(H2O) group subset_H(H2O) id 7713 7714 7716 7717 7719 7720 7722 7723 7725 7726 4590 atoms in group subset_H(H2O) group subset_H(H2O) id 7728 7729 7731 7732 7734 7735 7737 7738 7740 7741 4600 atoms in group subset_H(H2O) group subset_H(H2O) id 7743 7744 7746 7747 7749 7750 7752 7753 7755 7756 4610 atoms in group subset_H(H2O) group subset_H(H2O) id 7758 7759 7761 7762 7764 7765 7767 7768 7770 7771 4620 atoms in group subset_H(H2O) group subset_H(H2O) id 7773 7774 7776 7777 7779 7780 7782 7783 7785 7786 4630 atoms in group subset_H(H2O) group subset_H(H2O) id 7788 7789 7791 7792 7794 7795 7797 7798 7800 7801 4640 atoms in group subset_H(H2O) group subset_H(H2O) id 7803 7804 7806 7807 7809 7810 7812 7813 7815 7816 4650 atoms in group subset_H(H2O) group subset_H(H2O) id 7818 7819 7821 7822 7824 7825 7827 7828 7830 7831 4660 atoms in group subset_H(H2O) group subset_H(H2O) id 7833 7834 7836 7837 7839 7840 7842 7843 7845 7846 4670 atoms in group subset_H(H2O) group subset_H(H2O) id 7848 7849 7851 7852 7854 7855 7857 7858 7860 7861 4680 atoms in group subset_H(H2O) group subset_H(H2O) id 7863 7864 7866 7867 7869 7870 7872 7873 7875 7876 4690 atoms in group subset_H(H2O) group subset_H(H2O) id 7878 7879 7881 7882 7884 7885 7887 7888 7890 7891 4700 atoms in group subset_H(H2O) group subset_H(H2O) id 7893 7894 7896 7897 7899 7900 7902 7903 7905 7906 4710 atoms in group subset_H(H2O) group subset_H(H2O) id 7908 7909 7911 7912 7914 7915 7917 7918 7920 7921 4720 atoms in group subset_H(H2O) group subset_H(H2O) id 7923 7924 7926 7927 7929 7930 7932 7933 7935 7936 4730 atoms in group subset_H(H2O) group subset_H(H2O) id 7938 7939 7941 7942 7944 7945 7947 7948 7950 7951 4740 atoms in group subset_H(H2O) group subset_H(H2O) id 7953 7954 7956 7957 7959 7960 7962 7963 7965 7966 4750 atoms in group subset_H(H2O) group subset_H(H2O) id 7968 7969 7971 7972 7974 7975 7977 7978 7980 7981 4760 atoms in group subset_H(H2O) group subset_H(H2O) id 7983 7984 7986 7987 7989 7990 7992 7993 7995 7996 4770 atoms in group subset_H(H2O) group subset_H(H2O) id 7998 7999 8001 8002 8004 8005 8007 8008 8010 8011 4780 atoms in group subset_H(H2O) group subset_H(H2O) id 8013 8014 8016 8017 8019 8020 8022 8023 8025 8026 4790 atoms in group subset_H(H2O) group subset_H(H2O) id 8028 8029 8031 8032 8034 8035 8037 8038 8040 8041 4800 atoms in group subset_H(H2O) group subset_H(H2O) id 8043 8044 8046 8047 8049 8050 8052 8053 8055 8056 4810 atoms in group subset_H(H2O) group subset_H(H2O) id 8058 8059 8061 8062 8064 8065 8067 8068 8070 8071 4820 atoms in group subset_H(H2O) group subset_H(H2O) id 8073 8074 8076 8077 8079 8080 8082 8083 8085 8086 4830 atoms in group subset_H(H2O) group subset_H(H2O) id 8088 8089 8091 8092 8094 8095 8097 8098 8100 8101 4840 atoms in group subset_H(H2O) group subset_H(H2O) id 8103 8104 8106 8107 8109 8110 8112 8113 8115 8116 4850 atoms in group subset_H(H2O) group subset_H(H2O) id 8118 8119 8121 8122 8124 8125 8127 8128 8130 8131 4860 atoms in group subset_H(H2O) group subset_H(H2O) id 8133 8134 8136 8137 8139 8140 8142 8143 8145 8146 4870 atoms in group subset_H(H2O) group subset_H(H2O) id 8148 8149 8151 8152 8154 8155 8157 8158 8160 8161 4880 atoms in group subset_H(H2O) group subset_H(H2O) id 8163 8164 8166 8167 8169 8170 8172 8173 8175 8176 4890 atoms in group subset_H(H2O) group subset_H(H2O) id 8178 8179 8181 8182 8184 8185 8187 8188 8190 8191 4900 atoms in group subset_H(H2O) group subset_H(H2O) id 8193 8194 8196 8197 8199 8200 8202 8203 8205 8206 4910 atoms in group subset_H(H2O) group subset_H(H2O) id 8208 8209 8211 8212 8214 8215 8217 8218 8220 8221 4920 atoms in group subset_H(H2O) group subset_H(H2O) id 8223 8224 8226 8227 8229 8230 8232 8233 8235 8236 4930 atoms in group subset_H(H2O) group subset_H(H2O) id 8238 8239 8241 8242 8244 8245 8247 8248 8250 8251 4940 atoms in group subset_H(H2O) group subset_H(H2O) id 8253 8254 8256 8257 8259 8260 8262 8263 8265 8266 4950 atoms in group subset_H(H2O) group subset_H(H2O) id 8268 8269 8271 8272 8274 8275 8277 8278 8280 8281 4960 atoms in group subset_H(H2O) group subset_H(H2O) id 8283 8284 8286 8287 8289 8290 8292 8293 8295 8296 4970 atoms in group subset_H(H2O) group subset_H(H2O) id 8298 8299 8301 8302 8304 8305 8307 8308 8310 8311 4980 atoms in group subset_H(H2O) group subset_H(H2O) id 8313 8314 8316 8317 8319 8320 8322 8323 8325 8326 4990 atoms in group subset_H(H2O) group subset_H(H2O) id 8328 8329 8331 8332 8334 8335 8337 8338 8340 8341 5000 atoms in group subset_H(H2O) group subset_H(H2O) id 8343 8344 8346 8347 8349 8350 8352 8353 8355 8356 5010 atoms in group subset_H(H2O) group subset_H(H2O) id 8358 8359 8361 8362 8364 8365 8367 8368 8370 8371 5020 atoms in group subset_H(H2O) group subset_H(H2O) id 8373 8374 8376 8377 8379 8380 8382 8383 8385 8386 5030 atoms in group subset_H(H2O) group subset_H(H2O) id 8388 8389 8391 8392 8394 8395 8397 8398 8400 8401 5040 atoms in group subset_H(H2O) group subset_H(H2O) id 8403 8404 8406 8407 8409 8410 8412 8413 8415 8416 5050 atoms in group subset_H(H2O) group subset_H(H2O) id 8418 8419 8421 8422 8424 8425 8427 8428 8430 8431 5060 atoms in group subset_H(H2O) group subset_H(H2O) id 8433 8434 8436 8437 8439 8440 8442 8443 8445 8446 5070 atoms in group subset_H(H2O) group subset_H(H2O) id 8448 8449 8451 8452 8454 8455 8457 8458 8460 8461 5080 atoms in group subset_H(H2O) group subset_H(H2O) id 8463 8464 8466 8467 8469 8470 8472 8473 8475 8476 5090 atoms in group subset_H(H2O) group subset_H(H2O) id 8478 8479 8481 8482 8484 8485 8487 8488 8490 8491 5100 atoms in group subset_H(H2O) group subset_H(H2O) id 8493 8494 8496 8497 8499 8500 8502 8503 8505 8506 5110 atoms in group subset_H(H2O) group subset_H(H2O) id 8508 8509 8511 8512 8514 8515 8517 8518 8520 8521 5120 atoms in group subset_H(H2O) group subset_H(H2O) id 8523 8524 8526 8527 8529 8530 8532 8533 8535 8536 5130 atoms in group subset_H(H2O) group subset_H(H2O) id 8538 8539 8541 8542 8544 8545 8547 8548 8550 8551 5140 atoms in group subset_H(H2O) group subset_H(H2O) id 8553 8554 8556 8557 8559 8560 8562 8563 8565 8566 5150 atoms in group subset_H(H2O) group subset_H(H2O) id 8568 8569 8571 8572 8574 8575 8577 8578 8580 8581 5160 atoms in group subset_H(H2O) group subset_H(H2O) id 8583 8584 8586 8587 8589 8590 8592 8593 8595 8596 5170 atoms in group subset_H(H2O) group subset_H(H2O) id 8598 8599 8601 8602 8604 8605 8607 8608 8610 8611 5180 atoms in group subset_H(H2O) group subset_H(H2O) id 8613 8614 8616 8617 8619 8620 8622 8623 8625 8626 5190 atoms in group subset_H(H2O) group subset_H(H2O) id 8628 8629 8631 8632 8634 8635 8637 8638 8640 8641 5200 atoms in group subset_H(H2O) group subset_H(H2O) id 8643 8644 8646 8647 8649 8650 8652 8653 8655 8656 5210 atoms in group subset_H(H2O) group subset_H(H2O) id 8658 8659 8661 8662 8664 8665 8667 8668 8670 8671 5220 atoms in group subset_H(H2O) group subset_H(H2O) id 8673 8674 8676 8677 8679 8680 8682 8683 8685 8686 5230 atoms in group subset_H(H2O) group subset_H(H2O) id 8688 8689 8691 8692 8694 8695 8697 8698 8700 8701 5240 atoms in group subset_H(H2O) group subset_H(H2O) id 8703 8704 8706 8707 8709 8710 8712 8713 8715 8716 5250 atoms in group subset_H(H2O) group subset_H(H2O) id 8718 8719 8721 8722 8724 8725 8727 8728 8730 8731 5260 atoms in group subset_H(H2O) group subset_H(H2O) id 8733 8734 8736 8737 8739 8740 8742 8743 8745 8746 5270 atoms in group subset_H(H2O) group subset_H(H2O) id 8748 8749 8751 8752 8754 8755 8757 8758 8760 8761 5280 atoms in group subset_H(H2O) group subset_H(H2O) id 8763 8764 8766 8767 8769 8770 8772 8773 8775 8776 5290 atoms in group subset_H(H2O) group subset_H(H2O) id 8778 8779 8781 8782 8784 8785 8787 8788 8790 8791 5300 atoms in group subset_H(H2O) group subset_H(H2O) id 8793 8794 8796 8797 8799 8800 8802 8803 8805 8806 5310 atoms in group subset_H(H2O) group subset_H(H2O) id 8808 8809 8811 8812 8814 8815 8817 8818 8820 8821 5320 atoms in group subset_H(H2O) group subset_H(H2O) id 8823 8824 8826 8827 8829 8830 8832 8833 8835 8836 5330 atoms in group subset_H(H2O) group subset_H(H2O) id 8838 8839 8841 8842 8844 8845 8847 8848 8850 8851 5340 atoms in group subset_H(H2O) group subset_H(H2O) id 8853 8854 8856 8857 8859 8860 8862 8863 8865 8866 5350 atoms in group subset_H(H2O) group subset_H(H2O) id 8868 8869 8871 8872 8874 8875 8877 8878 8880 8881 5360 atoms in group subset_H(H2O) group subset_H(H2O) id 8883 8884 8886 8887 8889 8890 8892 8893 8895 8896 5370 atoms in group subset_H(H2O) group subset_H(H2O) id 8898 8899 8901 8902 8904 8905 8907 8908 8910 8911 5380 atoms in group subset_H(H2O) group subset_H(H2O) id 8913 8914 8916 8917 8919 8920 8922 8923 8925 8926 5390 atoms in group subset_H(H2O) group subset_H(H2O) id 8928 8929 8931 8932 8934 8935 8937 8938 5398 atoms in group subset_H(H2O) log 2.2_Minimization.out #------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25869231 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0028157339 estimated relative force accuracy = 8.4794989e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.91 | 14.32 | 14.52 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 4661.6651 25456.488 132896.46 91446.309 1.3291045 -137812.12 -129565.12 -131312.12 -997.94161 -3286.8528 13689.499 85782.429 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 -1.0459189e-11 5.6843419e-12 3.9790393e-12 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 Exceeded microiterations, alpha = 0.000851819, slope is -1157930.267383350, started at -3829784.233837835 35 5059.5786 7316.6877 14481.239 91446.309 1.3291045 -13422.07 -14644.032 -15377.614 727.95549 -63.134169 -1357.9079 -149001.71 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 -1.6200374e-12 -4.2632564e-13 3.375078e-12 Loop time of 2.47395 on 16 procs for 35 steps with 8938 atoms 98.4% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 85782.4286696626 -148936.07660056 -149001.705247797 Force two-norm initial, final = 25456.488 7316.6877 Force max component initial, final = 4661.6651 5059.5786 Final line search alpha, max atom move = 4.8426062e-07 0.0024501547 Iterations, force evaluations = 35 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.6276 | 1.7996 | 7.5 | 65.79 Bond | 0.0056588 | 0.006306 | 0.0070156 | 0.5 | 0.25 Kspace | 0.38675 | 0.55984 | 0.7472 | 13.0 | 22.63 Neigh | 0.18916 | 0.18941 | 0.18977 | 0.0 | 7.66 Comm | 0.072947 | 0.074531 | 0.075967 | 0.3 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01623 | | | 0.66 Nlocal: 558.625 ave 598 max 517 min Histogram: 1 0 2 2 1 6 0 2 1 1 Nghost: 8923.12 ave 9075 max 8759 min Histogram: 1 1 2 3 0 1 3 3 1 1 Neighs: 313800 ave 347377 max 278171 min Histogram: 1 0 1 3 2 5 1 2 0 1 Total # of neighbors = 5020800 Ave neighs/atom = 561.73641 Ave special neighs/atom = 1.8722309 Neighbor list builds = 20 Dangerous builds = 8 undump sci log 2.3_Velocities.out #------------------------------------------------------------------------------- # Stage 2.3: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.4_NPT.out #------------------------------------------------------------------------------- # Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K # Pressure 1 bar #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2699 = # of frozen angles find clusters CPU = 0.001 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (45.402 32.1502 62.648044) 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 (45.402 32.1502 62.648044) with tilt (0 0 0) fix 1 movable npt temp 298.2 298.2 100 z 0.9869233 0.9869233 100 drag 0 mtk yes nreset 40000 fix 2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt restart 2000000 2.4.restart dump sci all custom 200000 2.4.xyz id mol type q xs ys zs timestep 1 run 2000000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25869231 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0028157339 estimated relative force accuracy = 8.4794989e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 0.99539 0.781566 8097 2 96.4565 47.4908 2699 Per MPI rank memory allocation (min/avg/max) = 13.73 | 14.13 | 14.34 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 18705.812 91446.309 1.3291045 427.22241 141.31641 221.96479 0 0 27811.123 35668.162 -226.3957 -218591.6 -154749.03 7943.8987 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969997 9.17519e-06 8097 2 103.7 0.00101876 2699 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969983 5.28527e-05 8097 2 103.7 0.00600029 2699 SHAKE stats (type/ave/delta/count) on step 150000 2 0.969964 0.000107769 8097 2 103.7 0.0122635 2699 SHAKE stats (type/ave/delta/count) on step 200000 2 0.969999 5.27111e-06 8097 2 103.7 0.000556992 2699 SHAKE stats (type/ave/delta/count) on step 250000 2 0.969998 7.3689e-06 8097 2 103.7 0.000773925 2699 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97005 0.000147858 8097 2 103.7 0.0169565 2699 SHAKE stats (type/ave/delta/count) on step 350000 2 0.96997 9.13017e-05 8097 2 103.7 0.010426 2699 SHAKE stats (type/ave/delta/count) on step 400000 2 0.970034 0.00010323 8097 2 103.7 0.0118187 2699 SHAKE stats (type/ave/delta/count) on step 450000 2 0.970019 5.73534e-05 8097 2 103.7 0.00649012 2699 SHAKE stats (type/ave/delta/count) on step 500000 2 0.970039 0.000116308 8097 2 103.7 0.0132517 2699 SHAKE stats (type/ave/delta/count) on step 550000 2 0.970004 1.16436e-05 8097 2 103.7 0.00129087 2699 SHAKE stats (type/ave/delta/count) on step 600000 2 0.970028 8.33056e-05 8097 2 103.7 0.00951098 2699 SHAKE stats (type/ave/delta/count) on step 650000 2 0.969988 3.76255e-05 8097 2 103.7 0.00424871 2699 SHAKE stats (type/ave/delta/count) on step 700000 2 0.970044 0.000131229 8097 2 103.7 0.0151004 2699 SHAKE stats (type/ave/delta/count) on step 750000 2 0.969977 6.98057e-05 8097 2 103.7 0.00791158 2699 SHAKE stats (type/ave/delta/count) on step 800000 2 0.970092 0.00027499 8097 2 103.7 0.0315048 2699 SHAKE stats (type/ave/delta/count) on step 850000 2 0.970025 7.48882e-05 8097 2 103.7 0.00862777 2699 SHAKE stats (type/ave/delta/count) on step 900000 2 0.969948 0.000156426 8097 2 103.7 0.0179014 2699 SHAKE stats (type/ave/delta/count) on step 950000 2 0.969952 0.000144226 8097 2 103.7 0.0164525 2699 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.969933 0.000204816 8097 2 103.7 0.023403 2699 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.969999 4.34446e-06 8097 2 103.7 0.000441592 2699 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.96998 6.07629e-05 8097 2 103.7 0.00689001 2699 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.969932 0.000205088 8097 2 103.7 0.0234327 2699 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.970039 0.000117825 8097 2 103.7 0.0134158 2699 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.970078 0.000233276 8097 2 103.7 0.0267212 2699 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.970029 8.59235e-05 8097 2 103.7 0.00983456 2699 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.969956 0.000135921 8097 2 103.7 0.0155017 2699 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.969975 7.75032e-05 8097 2 103.7 0.0088721 2699 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.969992 2.58695e-05 8097 2 103.7 0.00289721 2699 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.970011 3.22953e-05 8097 2 103.7 0.00369196 2699 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97001 2.97812e-05 8097 2 103.7 0.00339095 2699 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.969958 0.000125527 8097 2 103.7 0.0142895 2699 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.969997 8.96345e-06 8097 2 103.7 0.000965639 2699 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.969984 4.96156e-05 8097 2 103.7 0.00564099 2699 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.969948 0.000158984 8097 2 103.7 0.0181439 2699 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.970005 1.47784e-05 8097 2 103.7 0.0016921 2699 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.970095 0.000284212 8097 2 103.7 0.032466 2699 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.969988 3.89068e-05 8097 2 103.7 0.00441308 2699 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.969947 0.000159314 8097 2 103.7 0.0182174 2699 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.970025 7.55465e-05 8097 2 103.7 0.00865303 2699 2000000 2000000 -284.31533 97112.971 1.2515496 295.96398 43.466844 82.376858 0 0 22827.574 21530.789 -213.18523 -220285.07 -175800.87 5503.2409 Loop time of 26714.5 on 16 procs for 2000000 steps with 8938 atoms Performance: 6.468 ns/day, 3.710 hours/ns, 74.866 timesteps/s 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16452 | 17235 | 17937 | 293.0 | 64.51 Bond | 4.3942 | 8.8374 | 12.548 | 67.3 | 0.03 Kspace | 4585.5 | 5286.5 | 6074.1 | 530.2 | 19.79 Neigh | 1442.9 | 1443.5 | 1444.1 | 1.1 | 5.40 Comm | 577.84 | 584.34 | 591.6 | 15.5 | 2.19 Output | 0.014253 | 0.015959 | 0.017491 | 0.8 | 0.00 Modify | 1678.4 | 1936 | 2016 | 254.0 | 7.25 Other | | 220.6 | | | 0.83 Nlocal: 558.625 ave 580 max 540 min Histogram: 1 3 2 2 0 2 2 1 1 2 Nghost: 8609.44 ave 8660 max 8535 min Histogram: 1 1 0 3 1 1 2 3 0 4 Neighs: 295336 ave 308473 max 280469 min Histogram: 2 0 3 2 1 0 1 2 2 3 Total # of neighbors = 4725373 Ave neighs/atom = 528.68349 Ave special neighs/atom = 1.8722309 Neighbor list builds = 104934 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) = 0.25725581 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0030423457 estimated relative force accuracy = 9.1619338e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 generated 0 of 28 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 0.970025 7.55465e-05 8097 2 103.7 0.00865303 2699 Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.29 | 14.36 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 -141.17309 97112.971 1.2515496 295.96398 43.466844 82.376858 0 0 22827.574 20318.368 -213.18523 -219072.67 -175800.88 5503.2409 Loop time of 4.25906e-06 on 16 procs for 0 steps with 8938 atoms 121.8% CPU use with 16 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 | | 4.259e-06 | | |100.00 Nlocal: 558.625 ave 580 max 540 min Histogram: 1 3 2 2 0 2 2 1 1 2 Nghost: 8609.44 ave 8660 max 8535 min Histogram: 1 1 0 3 1 1 2 3 0 4 Neighs: 295336 ave 308473 max 280469 min Histogram: 2 0 3 2 1 0 1 2 2 3 Total # of neighbors = 4725373 Ave neighs/atom = 528.68349 Ave special neighs/atom = 1.8722309 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.5_NVT.out #------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 3 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 2699 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 300000 300000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_averages.txt off 1 fix 3 movable ave/time 300 1 300 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_instantaneous.txt restart 3000000 2.5.restart dump sci all custom 300000 2.5.xyz id mol type q xs ys zs group rdfgroup_1 union subset_Li subset_Cl 460 atoms in group rdfgroup_1 compute rdf_1 rdfgroup_1 rdf 200 4 1 fix rdf_1 rdfgroup_1 ave/time 1 30000 30000 c_rdf_1[*] file 2.5_PairCorrelation_all_1.out mode vector group rdfgroup_2 union subset_Li subset_O(SO4) 122 atoms in group rdfgroup_2 compute rdf_2 rdfgroup_2 rdf 200 4 7 fix rdf_2 rdfgroup_2 ave/time 1 30000 30000 c_rdf_2[*] file 2.5_PairCorrelation_all_2.out mode vector group rdfgroup_5 union subset_Li subset_O(H2O) 2713 atoms in group rdfgroup_5 compute rdf_5 rdfgroup_5 rdf 200 4 6 fix rdf_5 rdfgroup_5 ave/time 1 30000 30000 c_rdf_5[*] file 2.5_PairCorrelation_all_5.out mode vector group rdfgroup_11 union subset_K subset_Cl 452 atoms in group rdfgroup_11 compute rdf_11 rdfgroup_11 rdf 200 3 1 fix rdf_11 rdfgroup_11 ave/time 1 30000 30000 c_rdf_11[*] file 2.5_PairCorrelation_all_11.out mode vector group rdfgroup_12 union subset_K subset_O(SO4) 114 atoms in group rdfgroup_12 compute rdf_12 rdfgroup_12 rdf 200 3 7 fix rdf_12 rdfgroup_12 ave/time 1 30000 30000 c_rdf_12[*] file 2.5_PairCorrelation_all_12.out mode vector group rdfgroup_13 union subset_K subset_O(H2O) 2705 atoms in group rdfgroup_13 compute rdf_13 rdfgroup_13 rdf 200 3 6 fix rdf_13 rdfgroup_13 ave/time 1 30000 30000 c_rdf_13[*] file 2.5_PairCorrelation_all_13.out mode vector group rdfgroup_15 union subset_Mg subset_Cl 686 atoms in group rdfgroup_15 compute rdf_15 rdfgroup_15 rdf 200 5 1 fix rdf_15 rdfgroup_15 ave/time 1 30000 30000 c_rdf_15[*] file 2.5_PairCorrelation_all_15.out mode vector group rdfgroup_16 union subset_Mg subset_O(SO4) 348 atoms in group rdfgroup_16 compute rdf_16 rdfgroup_16 rdf 200 5 7 fix rdf_16 rdfgroup_16 ave/time 1 30000 30000 c_rdf_16[*] file 2.5_PairCorrelation_all_16.out mode vector group rdfgroup_18 union subset_Mg subset_O(H2O) 2939 atoms in group rdfgroup_18 compute rdf_18 rdfgroup_18 rdf 200 5 6 fix rdf_18 rdfgroup_18 ave/time 1 30000 30000 c_rdf_18[*] file 2.5_PairCorrelation_all_18.out mode vector group rdfgroup_20 union subset_Cl subset_O(H2O) 3145 atoms in group rdfgroup_20 compute rdf_20 rdfgroup_20 rdf 200 1 6 fix rdf_20 rdfgroup_20 ave/time 1 30000 30000 c_rdf_20[*] file 2.5_PairCorrelation_all_20.out mode vector group rdfgroup_21 union subset_Cl subset_H(H2O) 5844 atoms in group rdfgroup_21 compute rdf_21 rdfgroup_21 rdf 200 1 2 fix rdf_21 rdfgroup_21 ave/time 1 30000 30000 c_rdf_21[*] file 2.5_PairCorrelation_all_21.out mode vector group rdfgroup_23 union subset_S(SO4) subset_H(H2O) 5425 atoms in group rdfgroup_23 compute rdf_23 rdfgroup_23 rdf 200 8 2 fix rdf_23 rdfgroup_23 ave/time 1 30000 30000 c_rdf_23[*] file 2.5_PairCorrelation_all_23.out mode vector group rdfgroup_24 union subset_S(SO4) subset_O(H2O) 2726 atoms in group rdfgroup_24 compute rdf_24 rdfgroup_24 rdf 200 8 6 fix rdf_24 rdfgroup_24 ave/time 1 30000 30000 c_rdf_24[*] file 2.5_PairCorrelation_all_24.out mode vector group rdfgroup_25 union subset_O(SO4) subset_H(H2O) 5506 atoms in group rdfgroup_25 compute rdf_25 rdfgroup_25 rdf 200 7 2 fix rdf_25 rdfgroup_25 ave/time 1 30000 30000 c_rdf_25[*] file 2.5_PairCorrelation_all_25.out mode vector timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25725581 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0030423457 estimated relative force accuracy = 9.1619338e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 10 15 neighbor lists, perpetual/occasional/extra = 1 14 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard (2) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (5) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (6) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (7) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (8) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (9) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (10) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (11) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (12) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (13) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (14) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (15) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none 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 3.03395e-09 8097 2 103.7 3.37987e-07 2699 Per MPI rank memory allocation (min/avg/max) = 13.72 | 14.1 | 14.36 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 -139.98457 97112.971 1.2515496 295.96398 43.466844 82.376858 0 0 22827.512 20321.458 -213.18523 -219072.63 -175797.81 5503.2409 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.53919e-06 8097 2 103.7 0.000114352 2699 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.29639e-06 8097 2 103.7 0.000105723 2699 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.63094e-06 8097 2 103.7 0.000118232 2699 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.28531e-06 8097 2 103.7 9.03491e-05 2699 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 9.97105e-07 8097 2 103.7 9.90048e-05 2699 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.13316e-06 8097 2 103.7 9.08722e-05 2699 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.55553e-06 8097 2 103.7 0.000102397 2699 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.4334e-06 8097 2 103.7 0.000113423 2699 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.25805e-06 8097 2 103.7 0.000111179 2699 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.41583e-06 8097 2 103.7 9.85522e-05 2699 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.64024e-06 8097 2 103.7 0.000111029 2699 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.15428e-06 8097 2 103.7 9.389e-05 2699 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.05378e-06 8097 2 103.7 0.000116888 2699 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.19614e-06 8097 2 103.7 0.000105967 2699 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.33367e-06 8097 2 103.7 9.31712e-05 2699 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.12228e-06 8097 2 103.7 9.70591e-05 2699 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.10949e-06 8097 2 103.7 0.00010576 2699 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.40691e-06 8097 2 103.7 0.000106644 2699 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.1798e-06 8097 2 103.7 0.000101026 2699 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.5039e-06 8097 2 103.7 0.00011136 2699 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.16178e-06 8097 2 103.7 9.09204e-05 2699 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.03976e-06 8097 2 103.7 9.28308e-05 2699 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.56795e-06 8097 2 103.7 0.000111633 2699 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.12894e-06 8097 2 103.7 0.000119755 2699 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.31291e-06 8097 2 103.7 0.000136161 2699 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.0624e-06 8097 2 103.7 9.03977e-05 2699 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.85458e-06 8097 2 103.7 0.000131376 2699 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.31223e-06 8097 2 103.7 9.48603e-05 2699 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.49461e-06 8097 2 103.7 0.000102638 2699 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.1075e-06 8097 2 103.7 9.00255e-05 2699 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.21378e-06 8097 2 103.7 0.000104609 2699 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.16826e-06 8097 2 103.7 0.000111329 2699 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.55511e-06 8097 2 103.7 0.000109108 2699 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.16514e-06 8097 2 103.7 0.00010815 2699 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.19864e-06 8097 2 103.7 0.000102426 2699 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.41115e-06 8097 2 103.7 0.000116896 2699 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.07151e-06 8097 2 103.7 8.88298e-05 2699 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.04577e-06 8097 2 103.7 8.97628e-05 2699 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.24971e-06 8097 2 103.7 8.8306e-05 2699 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.26244e-06 8097 2 103.7 8.72219e-05 2699 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.43312e-06 8097 2 103.7 0.000107645 2699 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.02647e-06 8097 2 103.7 9.67332e-05 2699 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 2.22048e-06 8097 2 103.7 0.000148117 2699 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.35475e-06 8097 2 103.7 0.000106831 2699 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.14202e-06 8097 2 103.7 0.000100186 2699 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.77913e-06 8097 2 103.7 0.000128045 2699 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.56595e-06 8097 2 103.7 0.00010222 2699 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.59651e-06 8097 2 103.7 0.000109472 2699 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.45296e-06 8097 2 103.7 0.000105914 2699 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.97123e-06 8097 2 103.7 0.000135539 2699 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.23273e-06 8097 2 103.7 0.000107481 2699 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.19646e-06 8097 2 103.7 9.62634e-05 2699 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.35288e-06 8097 2 103.7 0.000104138 2699 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.14135e-06 8097 2 103.7 8.93078e-05 2699 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.17919e-06 8097 2 103.7 0.000105467 2699 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.42596e-06 8097 2 103.7 0.000112982 2699 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.30799e-06 8097 2 103.7 9.8296e-05 2699 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.13128e-06 8097 2 103.7 0.000113048 2699 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.25353e-06 8097 2 103.7 0.000101093 2699 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.14165e-06 8097 2 103.7 9.67914e-05 2699 3000000 3000000 -224.50093 97112.971 1.2515496 292.16974 27.00398 65.97194 0 0 23034.543 19959.404 -213.18523 -219081.31 -175994.39 5432.6898 Loop time of 61600.6 on 16 procs for 3000000 steps with 8938 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.701 timesteps/s 99.1% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21314 | 23013 | 24525 | 737.8 | 37.36 Bond | 7.1389 | 11.798 | 16.725 | 78.5 | 0.02 Kspace | 6240.9 | 7754.3 | 9455.8 |1273.4 | 12.59 Neigh | 1871.5 | 1872.6 | 1873.7 | 1.8 | 3.04 Comm | 758.21 | 770.24 | 778.01 | 22.5 | 1.25 Output | 0.015152 | 0.016664 | 0.018297 | 0.8 | 0.00 Modify | 28049 | 28061 | 28076 | 4.3 | 45.55 Other | | 117.9 | | | 0.19 Nlocal: 558.625 ave 587 max 533 min Histogram: 1 2 0 2 4 4 0 0 1 2 Nghost: 8641.38 ave 8742 max 8502 min Histogram: 1 0 1 2 0 3 4 2 2 1 Neighs: 295220 ave 312321 max 275643 min Histogram: 1 1 1 2 3 2 2 1 1 2 Total # of neighbors = 4723515 Ave neighs/atom = 528.47561 Ave special neighs/atom = 1.8722309 Neighbor list builds = 147871 Dangerous builds = 0 undump sci restart 0 dump sci all custom 3000000 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) = 0.25725581 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0030423457 estimated relative force accuracy = 9.1619338e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.14165e-06 8097 2 103.7 9.67914e-05 2699 Per MPI rank memory allocation (min/avg/max) = 35.44 | 35.65 | 35.73 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 3000000 3000000 -223.53239 97112.971 1.2515496 292.16974 27.00398 65.97194 0 0 23034.543 19959.404 -213.18523 -219081.31 -175994.39 5432.6898 Loop time of 3.98181e-06 on 16 procs for 0 steps with 8938 atoms 124.0% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.982e-06 | | |100.00 Nlocal: 558.625 ave 587 max 533 min Histogram: 1 2 0 2 4 4 0 0 1 2 Nghost: 8641.38 ave 8742 max 8502 min Histogram: 1 0 1 2 0 3 4 2 2 1 Neighs: 295220 ave 312321 max 275643 min Histogram: 1 1 1 2 3 2 2 1 1 2 Total # of neighbors = 4723515 Ave neighs/atom = 528.47561 Ave special neighs/atom = 1.8722309 Neighbor list builds = 0 Dangerous builds = 0 undump sci uncompute rdf_1 unfix rdf_1 group rdfgroup_1 delete uncompute rdf_2 unfix rdf_2 group rdfgroup_2 delete uncompute rdf_5 unfix rdf_5 group rdfgroup_5 delete uncompute rdf_11 unfix rdf_11 group rdfgroup_11 delete uncompute rdf_12 unfix rdf_12 group rdfgroup_12 delete uncompute rdf_13 unfix rdf_13 group rdfgroup_13 delete uncompute rdf_15 unfix rdf_15 group rdfgroup_15 delete uncompute rdf_16 unfix rdf_16 group rdfgroup_16 delete uncompute rdf_18 unfix rdf_18 group rdfgroup_18 delete uncompute rdf_20 unfix rdf_20 group rdfgroup_20 delete uncompute rdf_21 unfix rdf_21 group rdfgroup_21 delete uncompute rdf_23 unfix rdf_23 group rdfgroup_23 delete uncompute rdf_24 unfix rdf_24 group rdfgroup_24 delete uncompute rdf_25 unfix rdf_25 group rdfgroup_25 delete unfix 1 unfix 2 unfix 3 unfix shaken log 2.6_Custom.out #------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 7 7 0 2.6 0 2.6 fix ad1 all ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 all adf 200 3 7 7 0 3.6 0 3.6 fix ad3 all ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 200 5 7 7 0 2.7 0 2.7 fix ad4 all ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 200 1 7 7 0 3.9 0 3.9 fix ad5 all ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 200 9 7 7 0 4.8 0 4.8 ERROR: Numeric index 9 is out of bounds (1-8) (../compute_adf.cpp:139) Last command: compute myADF6 all adf 200 9 7 7 0 4.8 0 4.8 ***** Error running LAMMPS parallel with Intel MPI #!/bin/bash cd "/home/medea/MD/TaskServer/Tasks/localhost-32000-task00658" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64:/home/medea/MD/Linux-x86_64:$LD_LIBRARY_PATH" export PLUMED_KERNEL="/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/libplumedKernel.so" "/home/medea/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -np 16 "/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/LAMMPS" -in input.dat child process exited abnormally *****