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 (32.7352 32.7352 87.684872) 2 by 2 by 4 MPI processor grid reading atoms ... 9188 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 5748 bonds reading angles ... 2998 angles reading impropers ... 124 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.054 seconds include parameters.dat bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o- bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o* angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S- angle_coeff 2 103.7 49.84 -11.6 -8 # h* o* h* dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx improper_coeff 1 0 0 # * s_ * * angle_coeff 1 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 ba 22.35 22.35 0.97 0.97 # h* o* h* dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * * pair_coeff 1 1 0.05899 5.1728 # Cl - pair_coeff 2 2 0 1.098 # hw - pair_coeff 3 3 0.4691 3.292 # K+ - pair_coeff 4 4 0.3727 1.635 # Li+ - pair_coeff 5 5 0.2951 2.3959 # mg+ - pair_coeff 6 6 0.3828 2.494 # Na+ - pair_coeff 7 7 0.148 3.7824 # o* - pair_coeff 8 8 0.1436 3.6173 # o1S- - pair_coeff 9 9 0.24 4.08 # s4o- - neighbor 2.0 bin neigh_modify delay 0 every 1 check yes kspace_style pppm 0.00001 variable R equal 0.00198722 variable sysvol equal vol variable sysmass equal mass(all)/6.0221367e+23 variable sysdensity equal v_sysmass/v_sysvol/1.0e-24 variable coulomb equal ecoul+elong variable etotal equal etotal variable pe equal pe variable ke equal ke variable evdwl equal evdwl variable epair equal epair variable ebond equal ebond variable eangle equal eangle variable edihed equal edihed variable eimp equal eimp variable lx equal lx variable ly equal ly variable lz equal lz variable Nthermo equal 0 variable cella equal lx variable cellb equal sqrt(ly*ly+xy*xy) variable cellc equal sqrt(lz*lz+xz*xz+yz*yz) variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc)) variable cellbeta equal acos(xz/v_cellc) variable cellgamma equal acos(xy/v_cellb) variable p equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pyz equal pyz variable pxz equal pxz variable pxy equal pxy variable sxx equal -pxx variable syy equal -pyy variable szz equal -pzz variable syz equal -pyz variable sxz equal -pxz variable sxy equal -pxy variable fmax equal fmax variable fnorm equal fnorm variable time equal step*dt+0.000001 variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz) thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo_modify flush yes # # Set up the fixed and movable groups # group movable union all 9188 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 7 atoms in group subset_Li group subset_Na id 8 9 10 11 12 13 14 15 16 17 10 atoms in group subset_Na group subset_Na id 18 19 20 21 22 23 24 25 26 27 20 atoms in group subset_Na group subset_Na id 28 29 30 31 32 33 34 35 36 37 30 atoms in group subset_Na group subset_Na id 38 39 40 41 42 43 44 45 46 47 40 atoms in group subset_Na group subset_Na id 48 49 50 51 52 53 54 55 56 57 50 atoms in group subset_Na group subset_Na id 58 59 60 61 62 63 56 atoms in group subset_Na group subset_K id 64 65 66 67 68 69 70 71 72 73 10 atoms in group subset_K group subset_K id 74 75 76 77 78 79 80 81 82 83 20 atoms in group subset_K group subset_K id 84 85 86 87 88 89 90 91 92 93 30 atoms in group subset_K group subset_K id 94 95 96 97 98 99 100 101 102 103 40 atoms in group subset_K group subset_Mg id 104 105 106 107 108 109 110 111 112 113 10 atoms in group subset_Mg group subset_Mg id 114 115 116 117 118 119 120 121 122 123 20 atoms in group subset_Mg group subset_Mg id 124 125 126 127 128 129 130 131 132 133 30 atoms in group subset_Mg group subset_Mg id 134 135 136 137 138 139 140 141 142 143 40 atoms in group subset_Mg group subset_Mg id 144 145 146 147 148 149 150 151 152 153 50 atoms in group subset_Mg group subset_Mg id 154 155 156 157 158 159 160 161 162 163 60 atoms in group subset_Mg group subset_Mg id 164 165 166 167 168 169 170 171 172 173 70 atoms in group subset_Mg group subset_Mg id 174 175 176 177 178 179 180 181 182 183 80 atoms in group subset_Mg group subset_Mg id 184 185 186 187 188 189 190 191 192 193 90 atoms in group subset_Mg group subset_Mg id 194 195 196 197 198 199 200 201 202 203 100 atoms in group subset_Mg group subset_Mg id 204 205 206 207 208 209 210 211 212 213 110 atoms in group subset_Mg group subset_Mg id 214 215 216 217 218 219 220 221 222 223 120 atoms in group subset_Mg group subset_Mg id 224 225 226 227 228 229 230 231 232 233 130 atoms in group subset_Mg group subset_Mg id 234 235 236 237 238 239 240 241 242 243 140 atoms in group subset_Mg group subset_Mg id 244 245 246 247 248 249 250 251 252 253 150 atoms in group subset_Mg group subset_Mg id 254 151 atoms in group subset_Mg group subset_Cl id 255 256 257 258 259 260 261 262 263 264 10 atoms in group subset_Cl group subset_Cl id 265 266 267 268 269 270 271 272 273 274 20 atoms in group subset_Cl group subset_Cl id 275 276 277 278 279 280 281 282 283 284 30 atoms in group subset_Cl group subset_Cl id 285 286 287 288 289 290 291 292 293 294 40 atoms in group subset_Cl group subset_Cl id 295 296 297 298 299 300 301 302 303 304 50 atoms in group subset_Cl group subset_Cl id 305 306 307 308 309 310 311 312 313 314 60 atoms in group subset_Cl group subset_Cl id 315 316 317 318 319 320 321 322 323 324 70 atoms in group subset_Cl group subset_Cl id 325 326 327 328 329 330 331 332 333 334 80 atoms in group subset_Cl group subset_Cl id 335 336 337 338 339 340 341 342 343 344 90 atoms in group subset_Cl group subset_Cl id 345 346 347 348 349 350 351 352 353 354 100 atoms in group subset_Cl group subset_Cl id 355 356 357 358 359 360 361 362 363 364 110 atoms in group subset_Cl group subset_Cl id 365 366 367 368 369 370 371 372 373 374 120 atoms in group subset_Cl group subset_Cl id 375 376 377 378 379 380 381 382 383 384 130 atoms in group subset_Cl group subset_Cl id 385 386 387 388 389 390 391 392 393 394 140 atoms in group subset_Cl group subset_Cl id 395 396 397 398 399 400 401 402 403 404 150 atoms in group subset_Cl group subset_Cl id 405 406 407 408 409 410 411 412 413 414 160 atoms in group subset_Cl group subset_Cl id 415 416 417 418 419 420 421 422 423 424 170 atoms in group subset_Cl group subset_Cl id 425 426 427 428 429 430 431 432 433 434 180 atoms in group subset_Cl group subset_Cl id 435 436 437 438 439 440 441 442 443 444 190 atoms in group subset_Cl group subset_Cl id 445 446 447 448 449 450 451 452 453 454 200 atoms in group subset_Cl group subset_Cl id 455 456 457 458 459 460 461 462 463 464 210 atoms in group subset_Cl group subset_Cl id 465 466 467 468 469 470 471 472 473 474 220 atoms in group subset_Cl group subset_Cl id 475 476 477 478 479 480 481 482 483 484 230 atoms in group subset_Cl group subset_Cl id 485 486 487 488 489 490 491 492 493 494 240 atoms in group subset_Cl group subset_Cl id 495 496 497 498 499 500 501 502 503 504 250 atoms in group subset_Cl group subset_Cl id 505 506 507 508 509 510 511 512 513 514 260 atoms in group subset_Cl group subset_Cl id 515 516 517 518 519 520 521 522 523 524 270 atoms in group subset_Cl group subset_Cl id 525 526 527 528 529 530 531 532 533 534 280 atoms in group subset_Cl group subset_Cl id 535 536 537 538 539 540 541 542 543 544 290 atoms in group subset_Cl group subset_Cl id 545 546 547 548 549 550 551 552 553 554 300 atoms in group subset_Cl group subset_Cl id 555 556 557 558 559 560 561 562 563 564 310 atoms in group subset_Cl group subset_Cl id 565 566 567 568 569 570 571 572 573 574 320 atoms in group subset_Cl group subset_Cl id 575 576 577 578 579 580 581 582 583 584 330 atoms in group subset_Cl group subset_Cl id 585 586 587 588 589 590 591 592 593 594 340 atoms in group subset_Cl group subset_Cl id 595 596 597 343 atoms in group subset_Cl group subset_S id 598 603 608 613 618 623 628 633 638 643 10 atoms in group subset_S group subset_S id 648 653 658 663 668 673 678 683 688 693 20 atoms in group subset_S group subset_S id 698 703 708 713 718 723 728 733 738 743 30 atoms in group subset_S group subset_S id 748 31 atoms in group subset_S group subset_O(SO4) id 599 604 609 614 619 624 629 634 639 644 10 atoms in group subset_O(SO4) group subset_O(SO4) id 649 654 659 664 669 674 679 684 689 694 20 atoms in group subset_O(SO4) group subset_O(SO4) id 699 704 709 714 719 724 729 734 739 744 30 atoms in group subset_O(SO4) group subset_O(SO4) id 749 31 atoms in group subset_O(SO4) group subset_O(H2O) id 753 756 759 762 765 768 771 774 777 780 10 atoms in group subset_O(H2O) group subset_O(H2O) id 783 786 789 792 795 798 801 804 807 810 20 atoms in group subset_O(H2O) group subset_O(H2O) id 813 816 819 822 825 828 831 834 837 840 30 atoms in group subset_O(H2O) group subset_O(H2O) id 843 846 849 852 855 858 861 864 867 870 40 atoms in group subset_O(H2O) group subset_O(H2O) id 873 876 879 882 885 888 891 894 897 900 50 atoms in group subset_O(H2O) group subset_O(H2O) id 903 906 909 912 915 918 921 924 927 930 60 atoms in group subset_O(H2O) group subset_O(H2O) id 933 936 939 942 945 948 951 954 957 960 70 atoms in group subset_O(H2O) group subset_O(H2O) id 963 966 969 972 975 978 981 984 987 990 80 atoms in group subset_O(H2O) group subset_O(H2O) id 993 996 999 1002 1005 1008 1011 1014 1017 1020 90 atoms in group subset_O(H2O) group subset_O(H2O) id 1023 1026 1029 1032 1035 1038 1041 1044 1047 1050 100 atoms in group subset_O(H2O) group subset_O(H2O) id 1053 1056 1059 1062 1065 1068 1071 1074 1077 1080 110 atoms in group subset_O(H2O) group subset_O(H2O) id 1083 1086 1089 1092 1095 1098 1101 1104 1107 1110 120 atoms in group subset_O(H2O) group subset_O(H2O) id 1113 1116 1119 1122 1125 1128 1131 1134 1137 1140 130 atoms in group subset_O(H2O) group subset_O(H2O) id 1143 1146 1149 1152 1155 1158 1161 1164 1167 1170 140 atoms in group subset_O(H2O) group subset_O(H2O) id 1173 1176 1179 1182 1185 1188 1191 1194 1197 1200 150 atoms in group subset_O(H2O) group subset_O(H2O) id 1203 1206 1209 1212 1215 1218 1221 1224 1227 1230 160 atoms in group subset_O(H2O) group subset_O(H2O) id 1233 1236 1239 1242 1245 1248 1251 1254 1257 1260 170 atoms in group subset_O(H2O) group subset_O(H2O) id 1263 1266 1269 1272 1275 1278 1281 1284 1287 1290 180 atoms in group subset_O(H2O) group subset_O(H2O) id 1293 1296 1299 1302 1305 1308 1311 1314 1317 1320 190 atoms in group subset_O(H2O) group subset_O(H2O) id 1323 1326 1329 1332 1335 1338 1341 1344 1347 1350 200 atoms in group subset_O(H2O) group subset_O(H2O) id 1353 1356 1359 1362 1365 1368 1371 1374 1377 1380 210 atoms in group subset_O(H2O) group subset_O(H2O) id 1383 1386 1389 1392 1395 1398 1401 1404 1407 1410 220 atoms in group subset_O(H2O) group subset_O(H2O) id 1413 1416 1419 1422 1425 1428 1431 1434 1437 1440 230 atoms in group subset_O(H2O) group subset_O(H2O) id 1443 1446 1449 1452 1455 1458 1461 1464 1467 1470 240 atoms in group subset_O(H2O) group subset_O(H2O) id 1473 1476 1479 1482 1485 1488 1491 1494 1497 1500 250 atoms in group subset_O(H2O) group subset_O(H2O) id 1503 1506 1509 1512 1515 1518 1521 1524 1527 1530 260 atoms in group subset_O(H2O) group subset_O(H2O) id 1533 1536 1539 1542 1545 1548 1551 1554 1557 1560 270 atoms in group subset_O(H2O) group subset_O(H2O) id 1563 1566 1569 1572 1575 1578 1581 1584 1587 1590 280 atoms in group subset_O(H2O) group subset_O(H2O) id 1593 1596 1599 1602 1605 1608 1611 1614 1617 1620 290 atoms in group subset_O(H2O) group subset_O(H2O) id 1623 1626 1629 1632 1635 1638 1641 1644 1647 1650 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1653 1656 1659 1662 1665 1668 1671 1674 1677 1680 310 atoms in group subset_O(H2O) group subset_O(H2O) id 1683 1686 1689 1692 1695 1698 1701 1704 1707 1710 320 atoms in group subset_O(H2O) group subset_O(H2O) id 1713 1716 1719 1722 1725 1728 1731 1734 1737 1740 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1743 1746 1749 1752 1755 1758 1761 1764 1767 1770 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1773 1776 1779 1782 1785 1788 1791 1794 1797 1800 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1803 1806 1809 1812 1815 1818 1821 1824 1827 1830 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1833 1836 1839 1842 1845 1848 1851 1854 1857 1860 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1863 1866 1869 1872 1875 1878 1881 1884 1887 1890 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1893 1896 1899 1902 1905 1908 1911 1914 1917 1920 390 atoms in group subset_O(H2O) group subset_O(H2O) id 1923 1926 1929 1932 1935 1938 1941 1944 1947 1950 400 atoms in group subset_O(H2O) group subset_O(H2O) id 1953 1956 1959 1962 1965 1968 1971 1974 1977 1980 410 atoms in group subset_O(H2O) group subset_O(H2O) id 1983 1986 1989 1992 1995 1998 2001 2004 2007 2010 420 atoms in group subset_O(H2O) group subset_O(H2O) id 2013 2016 2019 2022 2025 2028 2031 2034 2037 2040 430 atoms in group subset_O(H2O) group subset_O(H2O) id 2043 2046 2049 2052 2055 2058 2061 2064 2067 2070 440 atoms in group subset_O(H2O) group subset_O(H2O) id 2073 2076 2079 2082 2085 2088 2091 2094 2097 2100 450 atoms in group subset_O(H2O) group subset_O(H2O) id 2103 2106 2109 2112 2115 2118 2121 2124 2127 2130 460 atoms in group subset_O(H2O) group subset_O(H2O) id 2133 2136 2139 2142 2145 2148 2151 2154 2157 2160 470 atoms in group subset_O(H2O) group subset_O(H2O) id 2163 2166 2169 2172 2175 2178 2181 2184 2187 2190 480 atoms in group subset_O(H2O) group subset_O(H2O) id 2193 2196 2199 2202 2205 2208 2211 2214 2217 2220 490 atoms in group subset_O(H2O) group subset_O(H2O) id 2223 2226 2229 2232 2235 2238 2241 2244 2247 2250 500 atoms in group subset_O(H2O) group subset_O(H2O) id 2253 2256 2259 2262 2265 2268 2271 2274 2277 2280 510 atoms in group subset_O(H2O) group subset_O(H2O) id 2283 2286 2289 2292 2295 2298 2301 2304 2307 2310 520 atoms in group subset_O(H2O) group subset_O(H2O) id 2313 2316 2319 2322 2325 2328 2331 2334 2337 2340 530 atoms in group subset_O(H2O) group subset_O(H2O) id 2343 2346 2349 2352 2355 2358 2361 2364 2367 2370 540 atoms in group subset_O(H2O) group subset_O(H2O) id 2373 2376 2379 2382 2385 2388 2391 2394 2397 2400 550 atoms in group subset_O(H2O) group subset_O(H2O) id 2403 2406 2409 2412 2415 2418 2421 2424 2427 2430 560 atoms in group subset_O(H2O) group subset_O(H2O) id 2433 2436 2439 2442 2445 2448 2451 2454 2457 2460 570 atoms in group subset_O(H2O) group subset_O(H2O) id 2463 2466 2469 2472 2475 2478 2481 2484 2487 2490 580 atoms in group subset_O(H2O) group subset_O(H2O) id 2493 2496 2499 2502 2505 2508 2511 2514 2517 2520 590 atoms in group subset_O(H2O) group subset_O(H2O) id 2523 2526 2529 2532 2535 2538 2541 2544 2547 2550 600 atoms in group subset_O(H2O) group subset_O(H2O) id 2553 2556 2559 2562 2565 2568 2571 2574 2577 2580 610 atoms in group subset_O(H2O) group subset_O(H2O) id 2583 2586 2589 2592 2595 2598 2601 2604 2607 2610 620 atoms in group subset_O(H2O) group subset_O(H2O) id 2613 2616 2619 2622 2625 2628 2631 2634 2637 2640 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2643 2646 2649 2652 2655 2658 2661 2664 2667 2670 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2673 2676 2679 2682 2685 2688 2691 2694 2697 2700 650 atoms in group subset_O(H2O) group subset_O(H2O) id 2703 2706 2709 2712 2715 2718 2721 2724 2727 2730 660 atoms in group subset_O(H2O) group subset_O(H2O) id 2733 2736 2739 2742 2745 2748 2751 2754 2757 2760 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2763 2766 2769 2772 2775 2778 2781 2784 2787 2790 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2793 2796 2799 2802 2805 2808 2811 2814 2817 2820 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2823 2826 2829 2832 2835 2838 2841 2844 2847 2850 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2853 2856 2859 2862 2865 2868 2871 2874 2877 2880 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2883 2886 2889 2892 2895 2898 2901 2904 2907 2910 720 atoms in group subset_O(H2O) group subset_O(H2O) id 2913 2916 2919 2922 2925 2928 2931 2934 2937 2940 730 atoms in group subset_O(H2O) group subset_O(H2O) id 2943 2946 2949 2952 2955 2958 2961 2964 2967 2970 740 atoms in group subset_O(H2O) group subset_O(H2O) id 2973 2976 2979 2982 2985 2988 2991 2994 2997 3000 750 atoms in group subset_O(H2O) group subset_O(H2O) id 3003 3006 3009 3012 3015 3018 3021 3024 3027 3030 760 atoms in group subset_O(H2O) group subset_O(H2O) id 3033 3036 3039 3042 3045 3048 3051 3054 3057 3060 770 atoms in group subset_O(H2O) group subset_O(H2O) id 3063 3066 3069 3072 3075 3078 3081 3084 3087 3090 780 atoms in group subset_O(H2O) group subset_O(H2O) id 3093 3096 3099 3102 3105 3108 3111 3114 3117 3120 790 atoms in group subset_O(H2O) group subset_O(H2O) id 3123 3126 3129 3132 3135 3138 3141 3144 3147 3150 800 atoms in group subset_O(H2O) group subset_O(H2O) id 3153 3156 3159 3162 3165 3168 3171 3174 3177 3180 810 atoms in group subset_O(H2O) group subset_O(H2O) id 3183 3186 3189 3192 3195 3198 3201 3204 3207 3210 820 atoms in group subset_O(H2O) group subset_O(H2O) id 3213 3216 3219 3222 3225 3228 3231 3234 3237 3240 830 atoms in group subset_O(H2O) group subset_O(H2O) id 3243 3246 3249 3252 3255 3258 3261 3264 3267 3270 840 atoms in group subset_O(H2O) group subset_O(H2O) id 3273 3276 3279 3282 3285 3288 3291 3294 3297 3300 850 atoms in group subset_O(H2O) group subset_O(H2O) id 3303 3306 3309 3312 3315 3318 3321 3324 3327 3330 860 atoms in group subset_O(H2O) group subset_O(H2O) id 3333 3336 3339 3342 3345 3348 3351 3354 3357 3360 870 atoms in group subset_O(H2O) group subset_O(H2O) id 3363 3366 3369 3372 3375 3378 3381 3384 3387 3390 880 atoms in group subset_O(H2O) group subset_O(H2O) id 3393 3396 3399 3402 3405 3408 3411 3414 3417 3420 890 atoms in group subset_O(H2O) group subset_O(H2O) id 3423 3426 3429 3432 3435 3438 3441 3444 3447 3450 900 atoms in group subset_O(H2O) group subset_O(H2O) id 3453 3456 3459 3462 3465 3468 3471 3474 3477 3480 910 atoms in group subset_O(H2O) group subset_O(H2O) id 3483 3486 3489 3492 3495 3498 3501 3504 3507 3510 920 atoms in group subset_O(H2O) group subset_O(H2O) id 3513 3516 3519 3522 3525 3528 3531 3534 3537 3540 930 atoms in group subset_O(H2O) group subset_O(H2O) id 3543 3546 3549 3552 3555 3558 3561 3564 3567 3570 940 atoms in group subset_O(H2O) group subset_O(H2O) id 3573 3576 3579 3582 3585 3588 3591 3594 3597 3600 950 atoms in group subset_O(H2O) group subset_O(H2O) id 3603 3606 3609 3612 3615 3618 3621 3624 3627 3630 960 atoms in group subset_O(H2O) group subset_O(H2O) id 3633 3636 3639 3642 3645 3648 3651 3654 3657 3660 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3663 3666 3669 3672 3675 3678 3681 3684 3687 3690 980 atoms in group subset_O(H2O) group subset_O(H2O) id 3693 3696 3699 3702 3705 3708 3711 3714 3717 3720 990 atoms in group subset_O(H2O) group subset_O(H2O) id 3723 3726 3729 3732 3735 3738 3741 3744 3747 3750 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3753 3756 3759 3762 3765 3768 3771 3774 3777 3780 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3783 3786 3789 3792 3795 3798 3801 3804 3807 3810 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3813 3816 3819 3822 3825 3828 3831 3834 3837 3840 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3843 3846 3849 3852 3855 3858 3861 3864 3867 3870 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3873 3876 3879 3882 3885 3888 3891 3894 3897 3900 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3903 3906 3909 3912 3915 3918 3921 3924 3927 3930 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 3933 3936 3939 3942 3945 3948 3951 3954 3957 3960 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 3963 3966 3969 3972 3975 3978 3981 3984 3987 3990 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 3993 3996 3999 4002 4005 4008 4011 4014 4017 4020 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 4023 4026 4029 4032 4035 4038 4041 4044 4047 4050 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 4053 4056 4059 4062 4065 4068 4071 4074 4077 4080 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 4083 4086 4089 4092 4095 4098 4101 4104 4107 4110 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 4113 4116 4119 4122 4125 4128 4131 4134 4137 4140 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 4143 4146 4149 4152 4155 4158 4161 4164 4167 4170 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 4173 4176 4179 4182 4185 4188 4191 4194 4197 4200 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 4203 4206 4209 4212 4215 4218 4221 4224 4227 4230 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 4233 4236 4239 4242 4245 4248 4251 4254 4257 4260 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 4263 4266 4269 4272 4275 4278 4281 4284 4287 4290 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 4293 4296 4299 4302 4305 4308 4311 4314 4317 4320 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 4323 4326 4329 4332 4335 4338 4341 4344 4347 4350 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 4353 4356 4359 4362 4365 4368 4371 4374 4377 4380 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 4383 4386 4389 4392 4395 4398 4401 4404 4407 4410 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 4413 4416 4419 4422 4425 4428 4431 4434 4437 4440 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 4443 4446 4449 4452 4455 4458 4461 4464 4467 4470 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 4473 4476 4479 4482 4485 4488 4491 4494 4497 4500 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 4503 4506 4509 4512 4515 4518 4521 4524 4527 4530 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 4533 4536 4539 4542 4545 4548 4551 4554 4557 4560 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 4563 4566 4569 4572 4575 4578 4581 4584 4587 4590 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 4593 4596 4599 4602 4605 4608 4611 4614 4617 4620 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 4623 4626 4629 4632 4635 4638 4641 4644 4647 4650 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4653 4656 4659 4662 4665 4668 4671 4674 4677 4680 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 4683 4686 4689 4692 4695 4698 4701 4704 4707 4710 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 4713 4716 4719 4722 4725 4728 4731 4734 4737 4740 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4743 4746 4749 4752 4755 4758 4761 4764 4767 4770 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4773 4776 4779 4782 4785 4788 4791 4794 4797 4800 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4803 4806 4809 4812 4815 4818 4821 4824 4827 4830 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4833 4836 4839 4842 4845 4848 4851 4854 4857 4860 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4863 4866 4869 4872 4875 4878 4881 4884 4887 4890 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4893 4896 4899 4902 4905 4908 4911 4914 4917 4920 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 4923 4926 4929 4932 4935 4938 4941 4944 4947 4950 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 4953 4956 4959 4962 4965 4968 4971 4974 4977 4980 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 4983 4986 4989 4992 4995 4998 5001 5004 5007 5010 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 5013 5016 5019 5022 5025 5028 5031 5034 5037 5040 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 5043 5046 5049 5052 5055 5058 5061 5064 5067 5070 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 5073 5076 5079 5082 5085 5088 5091 5094 5097 5100 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 5103 5106 5109 5112 5115 5118 5121 5124 5127 5130 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 5133 5136 5139 5142 5145 5148 5151 5154 5157 5160 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 5163 5166 5169 5172 5175 5178 5181 5184 5187 5190 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 5193 5196 5199 5202 5205 5208 5211 5214 5217 5220 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 5223 5226 5229 5232 5235 5238 5241 5244 5247 5250 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 5253 5256 5259 5262 5265 5268 5271 5274 5277 5280 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 5283 5286 5289 5292 5295 5298 5301 5304 5307 5310 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 5313 5316 5319 5322 5325 5328 5331 5334 5337 5340 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 5343 5346 5349 5352 5355 5358 5361 5364 5367 5370 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 5373 5376 5379 5382 5385 5388 5391 5394 5397 5400 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 5403 5406 5409 5412 5415 5418 5421 5424 5427 5430 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 5433 5436 5439 5442 5445 5448 5451 5454 5457 5460 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 5463 5466 5469 5472 5475 5478 5481 5484 5487 5490 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 5493 5496 5499 5502 5505 5508 5511 5514 5517 5520 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 5523 5526 5529 5532 5535 5538 5541 5544 5547 5550 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 5553 5556 5559 5562 5565 5568 5571 5574 5577 5580 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 5583 5586 5589 5592 5595 5598 5601 5604 5607 5610 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 5613 5616 5619 5622 5625 5628 5631 5634 5637 5640 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5643 5646 5649 5652 5655 5658 5661 5664 5667 5670 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5673 5676 5679 5682 5685 5688 5691 5694 5697 5700 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 5703 5706 5709 5712 5715 5718 5721 5724 5727 5730 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 5733 5736 5739 5742 5745 5748 5751 5754 5757 5760 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5763 5766 5769 5772 5775 5778 5781 5784 5787 5790 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5793 5796 5799 5802 5805 5808 5811 5814 5817 5820 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 5823 5826 5829 5832 5835 5838 5841 5844 5847 5850 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 5853 5856 5859 5862 5865 5868 5871 5874 5877 5880 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 5883 5886 5889 5892 5895 5898 5901 5904 5907 5910 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 5913 5916 5919 5922 5925 5928 5931 5934 5937 5940 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 5943 5946 5949 5952 5955 5958 5961 5964 5967 5970 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 5973 5976 5979 5982 5985 5988 5991 5994 5997 6000 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 6003 6006 6009 6012 6015 6018 6021 6024 6027 6030 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 6033 6036 6039 6042 6045 6048 6051 6054 6057 6060 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 6063 6066 6069 6072 6075 6078 6081 6084 6087 6090 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 6093 6096 6099 6102 6105 6108 6111 6114 6117 6120 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 6123 6126 6129 6132 6135 6138 6141 6144 6147 6150 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 6153 6156 6159 6162 6165 6168 6171 6174 6177 6180 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 6183 6186 6189 6192 6195 6198 6201 6204 6207 6210 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 6213 6216 6219 6222 6225 6228 6231 6234 6237 6240 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 6243 6246 6249 6252 6255 6258 6261 6264 6267 6270 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 6273 6276 6279 6282 6285 6288 6291 6294 6297 6300 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 6303 6306 6309 6312 6315 6318 6321 6324 6327 6330 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 6333 6336 6339 6342 6345 6348 6351 6354 6357 6360 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 6363 6366 6369 6372 6375 6378 6381 6384 6387 6390 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 6393 6396 6399 6402 6405 6408 6411 6414 6417 6420 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 6423 6426 6429 6432 6435 6438 6441 6444 6447 6450 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 6453 6456 6459 6462 6465 6468 6471 6474 6477 6480 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 6483 6486 6489 6492 6495 6498 6501 6504 6507 6510 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 6513 6516 6519 6522 6525 6528 6531 6534 6537 6540 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 6543 6546 6549 6552 6555 6558 6561 6564 6567 6570 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 6573 6576 6579 6582 6585 6588 6591 6594 6597 6600 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 6603 6606 6609 6612 6615 6618 6621 6624 6627 6630 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 6633 6636 6639 6642 6645 6648 6651 6654 6657 6660 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 6663 6666 6669 6672 6675 6678 6681 6684 6687 6690 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 6693 6696 6699 6702 6705 6708 6711 6714 6717 6720 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 6723 6726 6729 6732 6735 6738 6741 6744 6747 6750 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 6753 6756 6759 6762 6765 6768 6771 6774 6777 6780 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 6783 6786 6789 6792 6795 6798 6801 6804 6807 6810 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 6813 6816 6819 6822 6825 6828 6831 6834 6837 6840 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 6843 6846 6849 6852 6855 6858 6861 6864 6867 6870 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 6873 6876 6879 6882 6885 6888 6891 6894 6897 6900 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 6903 6906 6909 6912 6915 6918 6921 6924 6927 6930 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 6933 6936 6939 6942 6945 6948 6951 6954 6957 6960 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 6963 6966 6969 6972 6975 6978 6981 6984 6987 6990 2080 atoms in group subset_O(H2O) group subset_O(H2O) id 6993 6996 6999 7002 7005 7008 7011 7014 7017 7020 2090 atoms in group subset_O(H2O) group subset_O(H2O) id 7023 7026 7029 7032 7035 7038 7041 7044 7047 7050 2100 atoms in group subset_O(H2O) group subset_O(H2O) id 7053 7056 7059 7062 7065 7068 7071 7074 7077 7080 2110 atoms in group subset_O(H2O) group subset_O(H2O) id 7083 7086 7089 7092 7095 7098 7101 7104 7107 7110 2120 atoms in group subset_O(H2O) group subset_O(H2O) id 7113 7116 7119 7122 7125 7128 7131 7134 7137 7140 2130 atoms in group subset_O(H2O) group subset_O(H2O) id 7143 7146 7149 7152 7155 7158 7161 7164 7167 7170 2140 atoms in group subset_O(H2O) group subset_O(H2O) id 7173 7176 7179 7182 7185 7188 7191 7194 7197 7200 2150 atoms in group subset_O(H2O) group subset_O(H2O) id 7203 7206 7209 7212 7215 7218 7221 7224 7227 7230 2160 atoms in group subset_O(H2O) group subset_O(H2O) id 7233 7236 7239 7242 7245 7248 7251 7254 7257 7260 2170 atoms in group subset_O(H2O) group subset_O(H2O) id 7263 7266 7269 7272 7275 7278 7281 7284 7287 7290 2180 atoms in group subset_O(H2O) group subset_O(H2O) id 7293 7296 7299 7302 7305 7308 7311 7314 7317 7320 2190 atoms in group subset_O(H2O) group subset_O(H2O) id 7323 7326 7329 7332 7335 7338 7341 7344 7347 7350 2200 atoms in group subset_O(H2O) group subset_O(H2O) id 7353 7356 7359 7362 7365 7368 7371 7374 7377 7380 2210 atoms in group subset_O(H2O) group subset_O(H2O) id 7383 7386 7389 7392 7395 7398 7401 7404 7407 7410 2220 atoms in group subset_O(H2O) group subset_O(H2O) id 7413 7416 7419 7422 7425 7428 7431 7434 7437 7440 2230 atoms in group subset_O(H2O) group subset_O(H2O) id 7443 7446 7449 7452 7455 7458 7461 7464 7467 7470 2240 atoms in group subset_O(H2O) group subset_O(H2O) id 7473 7476 7479 7482 7485 7488 7491 7494 7497 7500 2250 atoms in group subset_O(H2O) group subset_O(H2O) id 7503 7506 7509 7512 7515 7518 7521 7524 7527 7530 2260 atoms in group subset_O(H2O) group subset_O(H2O) id 7533 7536 7539 7542 7545 7548 7551 7554 7557 7560 2270 atoms in group subset_O(H2O) group subset_O(H2O) id 7563 7566 7569 7572 7575 7578 7581 7584 7587 7590 2280 atoms in group subset_O(H2O) group subset_O(H2O) id 7593 7596 7599 7602 7605 7608 7611 7614 7617 7620 2290 atoms in group subset_O(H2O) group subset_O(H2O) id 7623 7626 7629 7632 7635 7638 7641 7644 7647 7650 2300 atoms in group subset_O(H2O) group subset_O(H2O) id 7653 7656 7659 7662 7665 7668 7671 7674 7677 7680 2310 atoms in group subset_O(H2O) group subset_O(H2O) id 7683 7686 7689 7692 7695 7698 7701 7704 7707 7710 2320 atoms in group subset_O(H2O) group subset_O(H2O) id 7713 7716 7719 7722 7725 7728 7731 7734 7737 7740 2330 atoms in group subset_O(H2O) group subset_O(H2O) id 7743 7746 7749 7752 7755 7758 7761 7764 7767 7770 2340 atoms in group subset_O(H2O) group subset_O(H2O) id 7773 7776 7779 7782 7785 7788 7791 7794 7797 7800 2350 atoms in group subset_O(H2O) group subset_O(H2O) id 7803 7806 7809 7812 7815 7818 7821 7824 7827 7830 2360 atoms in group subset_O(H2O) group subset_O(H2O) id 7833 7836 7839 7842 7845 7848 7851 7854 7857 7860 2370 atoms in group subset_O(H2O) group subset_O(H2O) id 7863 7866 7869 7872 7875 7878 7881 7884 7887 7890 2380 atoms in group subset_O(H2O) group subset_O(H2O) id 7893 7896 7899 7902 7905 7908 7911 7914 7917 7920 2390 atoms in group subset_O(H2O) group subset_O(H2O) id 7923 7926 7929 7932 7935 7938 7941 7944 7947 7950 2400 atoms in group subset_O(H2O) group subset_O(H2O) id 7953 7956 7959 7962 7965 7968 7971 7974 7977 7980 2410 atoms in group subset_O(H2O) group subset_O(H2O) id 7983 7986 7989 7992 7995 7998 8001 8004 8007 8010 2420 atoms in group subset_O(H2O) group subset_O(H2O) id 8013 8016 8019 8022 8025 8028 8031 8034 8037 8040 2430 atoms in group subset_O(H2O) group subset_O(H2O) id 8043 8046 8049 8052 8055 8058 8061 8064 8067 8070 2440 atoms in group subset_O(H2O) group subset_O(H2O) id 8073 8076 8079 8082 8085 8088 8091 8094 8097 8100 2450 atoms in group subset_O(H2O) group subset_O(H2O) id 8103 8106 8109 8112 8115 8118 8121 8124 8127 8130 2460 atoms in group subset_O(H2O) group subset_O(H2O) id 8133 8136 8139 8142 8145 8148 8151 8154 8157 8160 2470 atoms in group subset_O(H2O) group subset_O(H2O) id 8163 8166 8169 8172 8175 8178 8181 8184 8187 8190 2480 atoms in group subset_O(H2O) group subset_O(H2O) id 8193 8196 8199 8202 8205 8208 8211 8214 8217 8220 2490 atoms in group subset_O(H2O) group subset_O(H2O) id 8223 8226 8229 8232 8235 8238 8241 8244 8247 8250 2500 atoms in group subset_O(H2O) group subset_O(H2O) id 8253 8256 8259 8262 8265 8268 8271 8274 8277 8280 2510 atoms in group subset_O(H2O) group subset_O(H2O) id 8283 8286 8289 8292 8295 8298 8301 8304 8307 8310 2520 atoms in group subset_O(H2O) group subset_O(H2O) id 8313 8316 8319 8322 8325 8328 8331 8334 8337 8340 2530 atoms in group subset_O(H2O) group subset_O(H2O) id 8343 8346 8349 8352 8355 8358 8361 8364 8367 8370 2540 atoms in group subset_O(H2O) group subset_O(H2O) id 8373 8376 8379 8382 8385 8388 8391 8394 8397 8400 2550 atoms in group subset_O(H2O) group subset_O(H2O) id 8403 8406 8409 8412 8415 8418 8421 8424 8427 8430 2560 atoms in group subset_O(H2O) group subset_O(H2O) id 8433 8436 8439 8442 8445 8448 8451 8454 8457 8460 2570 atoms in group subset_O(H2O) group subset_O(H2O) id 8463 8466 8469 8472 8475 8478 8481 8484 8487 8490 2580 atoms in group subset_O(H2O) group subset_O(H2O) id 8493 8496 8499 8502 8505 8508 8511 8514 8517 8520 2590 atoms in group subset_O(H2O) group subset_O(H2O) id 8523 8526 8529 8532 8535 8538 8541 8544 8547 8550 2600 atoms in group subset_O(H2O) group subset_O(H2O) id 8553 8556 8559 8562 8565 8568 8571 8574 8577 8580 2610 atoms in group subset_O(H2O) group subset_O(H2O) id 8583 8586 8589 8592 8595 8598 8601 8604 8607 8610 2620 atoms in group subset_O(H2O) group subset_O(H2O) id 8613 8616 8619 8622 8625 8628 8631 8634 8637 8640 2630 atoms in group subset_O(H2O) group subset_O(H2O) id 8643 8646 8649 8652 8655 8658 8661 8664 8667 8670 2640 atoms in group subset_O(H2O) group subset_O(H2O) id 8673 8676 8679 8682 8685 8688 8691 8694 8697 8700 2650 atoms in group subset_O(H2O) group subset_O(H2O) id 8703 8706 8709 8712 8715 8718 8721 8724 8727 8730 2660 atoms in group subset_O(H2O) group subset_O(H2O) id 8733 8736 8739 8742 8745 8748 8751 8754 8757 8760 2670 atoms in group subset_O(H2O) group subset_O(H2O) id 8763 8766 8769 8772 8775 8778 8781 8784 8787 8790 2680 atoms in group subset_O(H2O) group subset_O(H2O) id 8793 8796 8799 8802 8805 8808 8811 8814 8817 8820 2690 atoms in group subset_O(H2O) group subset_O(H2O) id 8823 8826 8829 8832 8835 8838 8841 8844 8847 8850 2700 atoms in group subset_O(H2O) group subset_O(H2O) id 8853 8856 8859 8862 8865 8868 8871 8874 8877 8880 2710 atoms in group subset_O(H2O) group subset_O(H2O) id 8883 8886 8889 8892 8895 8898 8901 8904 8907 8910 2720 atoms in group subset_O(H2O) group subset_O(H2O) id 8913 8916 8919 8922 8925 8928 8931 8934 8937 8940 2730 atoms in group subset_O(H2O) group subset_O(H2O) id 8943 8946 8949 8952 8955 8958 8961 8964 8967 8970 2740 atoms in group subset_O(H2O) group subset_O(H2O) id 8973 8976 8979 8982 8985 8988 8991 8994 8997 9000 2750 atoms in group subset_O(H2O) group subset_O(H2O) id 9003 9006 9009 9012 9015 9018 9021 9024 9027 9030 2760 atoms in group subset_O(H2O) group subset_O(H2O) id 9033 9036 9039 9042 9045 9048 9051 9054 9057 9060 2770 atoms in group subset_O(H2O) group subset_O(H2O) id 9063 9066 9069 9072 9075 9078 9081 9084 9087 9090 2780 atoms in group subset_O(H2O) group subset_O(H2O) id 9093 9096 9099 9102 9105 9108 9111 9114 9117 9120 2790 atoms in group subset_O(H2O) group subset_O(H2O) id 9123 9126 9129 9132 9135 9138 9141 9144 9147 9150 2800 atoms in group subset_O(H2O) group subset_O(H2O) id 9153 9156 9159 9162 9165 9168 9171 9174 9177 9180 2810 atoms in group subset_O(H2O) group subset_O(H2O) id 9183 9186 2812 atoms in group subset_O(H2O) group subset_H id 755 758 761 764 767 770 773 776 779 782 10 atoms in group subset_H group subset_H id 785 788 791 794 797 800 803 806 809 812 20 atoms in group subset_H group subset_H id 815 818 821 824 827 830 833 836 839 842 30 atoms in group subset_H group subset_H id 845 848 851 854 857 860 863 866 869 872 40 atoms in group subset_H group subset_H id 875 878 881 884 887 890 893 896 899 902 50 atoms in group subset_H group subset_H id 905 908 911 914 917 920 923 926 929 932 60 atoms in group subset_H group subset_H id 935 938 941 944 947 950 953 956 959 962 70 atoms in group subset_H group subset_H id 965 968 971 974 977 980 983 986 989 992 80 atoms in group subset_H group subset_H id 995 998 1001 1004 1007 1010 1013 1016 1019 1022 90 atoms in group subset_H group subset_H id 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 100 atoms in group subset_H group subset_H id 1055 1058 1061 1064 1067 1070 1073 1076 1079 1082 110 atoms in group subset_H group subset_H id 1085 1088 1091 1094 1097 1100 1103 1106 1109 1112 120 atoms in group subset_H group subset_H id 1115 1118 1121 1124 1127 1130 1133 1136 1139 1142 130 atoms in group subset_H group subset_H id 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 140 atoms in group subset_H group subset_H id 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 150 atoms in group subset_H group subset_H id 1205 1208 1211 1214 1217 1220 1223 1226 1229 1232 160 atoms in group subset_H group subset_H id 1235 1238 1241 1244 1247 1250 1253 1256 1259 1262 170 atoms in group subset_H group subset_H id 1265 1268 1271 1274 1277 1280 1283 1286 1289 1292 180 atoms in group subset_H group subset_H id 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 190 atoms in group subset_H group subset_H id 1325 1328 1331 1334 1337 1340 1343 1346 1349 1352 200 atoms in group subset_H group subset_H id 1355 1358 1361 1364 1367 1370 1373 1376 1379 1382 210 atoms in group subset_H group subset_H id 1385 1388 1391 1394 1397 1400 1403 1406 1409 1412 220 atoms in group subset_H group subset_H id 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 230 atoms in group subset_H group subset_H id 1445 1448 1451 1454 1457 1460 1463 1466 1469 1472 240 atoms in group subset_H group subset_H id 1475 1478 1481 1484 1487 1490 1493 1496 1499 1502 250 atoms in group subset_H group subset_H id 1505 1508 1511 1514 1517 1520 1523 1526 1529 1532 260 atoms in group subset_H group subset_H id 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 270 atoms in group subset_H group subset_H id 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 280 atoms in group subset_H group subset_H id 1595 1598 1601 1604 1607 1610 1613 1616 1619 1622 290 atoms in group subset_H group subset_H id 1625 1628 1631 1634 1637 1640 1643 1646 1649 1652 300 atoms in group subset_H group subset_H id 1655 1658 1661 1664 1667 1670 1673 1676 1679 1682 310 atoms in group subset_H group subset_H id 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 320 atoms in group subset_H group subset_H id 1715 1718 1721 1724 1727 1730 1733 1736 1739 1742 330 atoms in group subset_H group subset_H id 1745 1748 1751 1754 1757 1760 1763 1766 1769 1772 340 atoms in group subset_H group subset_H id 1775 1778 1781 1784 1787 1790 1793 1796 1799 1802 350 atoms in group subset_H group subset_H id 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 360 atoms in group subset_H group subset_H id 1835 1838 1841 1844 1847 1850 1853 1856 1859 1862 370 atoms in group subset_H group subset_H id 1865 1868 1871 1874 1877 1880 1883 1886 1889 1892 380 atoms in group subset_H group subset_H id 1895 1898 1901 1904 1907 1910 1913 1916 1919 1922 390 atoms in group subset_H group subset_H id 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 400 atoms in group subset_H group subset_H id 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 410 atoms in group subset_H group subset_H id 1985 1988 1991 1994 1997 2000 2003 2006 2009 2012 420 atoms in group subset_H group subset_H id 2015 2018 2021 2024 2027 2030 2033 2036 2039 2042 430 atoms in group subset_H group subset_H id 2045 2048 2051 2054 2057 2060 2063 2066 2069 2072 440 atoms in group subset_H group subset_H id 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 450 atoms in group subset_H group subset_H id 2105 2108 2111 2114 2117 2120 2123 2126 2129 2132 460 atoms in group subset_H group subset_H id 2135 2138 2141 2144 2147 2150 2153 2156 2159 2162 470 atoms in group subset_H group subset_H id 2165 2168 2171 2174 2177 2180 2183 2186 2189 2192 480 atoms in group subset_H group subset_H id 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 490 atoms in group subset_H group subset_H id 2225 2228 2231 2234 2237 2240 2243 2246 2249 2252 500 atoms in group subset_H group subset_H id 2255 2258 2261 2264 2267 2270 2273 2276 2279 2282 510 atoms in group subset_H group subset_H id 2285 2288 2291 2294 2297 2300 2303 2306 2309 2312 520 atoms in group subset_H group subset_H id 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 530 atoms in group subset_H group subset_H id 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 540 atoms in group subset_H group subset_H id 2375 2378 2381 2384 2387 2390 2393 2396 2399 2402 550 atoms in group subset_H group subset_H id 2405 2408 2411 2414 2417 2420 2423 2426 2429 2432 560 atoms in group subset_H group subset_H id 2435 2438 2441 2444 2447 2450 2453 2456 2459 2462 570 atoms in group subset_H group subset_H id 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 580 atoms in group subset_H group subset_H id 2495 2498 2501 2504 2507 2510 2513 2516 2519 2522 590 atoms in group subset_H group subset_H id 2525 2528 2531 2534 2537 2540 2543 2546 2549 2552 600 atoms in group subset_H group subset_H id 2555 2558 2561 2564 2567 2570 2573 2576 2579 2582 610 atoms in group subset_H group subset_H id 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 620 atoms in group subset_H group subset_H id 2615 2618 2621 2624 2627 2630 2633 2636 2639 2642 630 atoms in group subset_H group subset_H id 2645 2648 2651 2654 2657 2660 2663 2666 2669 2672 640 atoms in group subset_H group subset_H id 2675 2678 2681 2684 2687 2690 2693 2696 2699 2702 650 atoms in group subset_H group subset_H id 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 660 atoms in group subset_H group subset_H id 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 670 atoms in group subset_H group subset_H id 2765 2768 2771 2774 2777 2780 2783 2786 2789 2792 680 atoms in group subset_H group subset_H id 2795 2798 2801 2804 2807 2810 2813 2816 2819 2822 690 atoms in group subset_H group subset_H id 2825 2828 2831 2834 2837 2840 2843 2846 2849 2852 700 atoms in group subset_H group subset_H id 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 710 atoms in group subset_H group subset_H id 2885 2888 2891 2894 2897 2900 2903 2906 2909 2912 720 atoms in group subset_H group subset_H id 2915 2918 2921 2924 2927 2930 2933 2936 2939 2942 730 atoms in group subset_H group subset_H id 2945 2948 2951 2954 2957 2960 2963 2966 2969 2972 740 atoms in group subset_H group subset_H id 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 750 atoms in group subset_H group subset_H id 3005 3008 3011 3014 3017 3020 3023 3026 3029 3032 760 atoms in group subset_H group subset_H id 3035 3038 3041 3044 3047 3050 3053 3056 3059 3062 770 atoms in group subset_H group subset_H id 3065 3068 3071 3074 3077 3080 3083 3086 3089 3092 780 atoms in group subset_H group subset_H id 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 790 atoms in group subset_H group subset_H id 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 800 atoms in group subset_H group subset_H id 3155 3158 3161 3164 3167 3170 3173 3176 3179 3182 810 atoms in group subset_H group subset_H id 3185 3188 3191 3194 3197 3200 3203 3206 3209 3212 820 atoms in group subset_H group subset_H id 3215 3218 3221 3224 3227 3230 3233 3236 3239 3242 830 atoms in group subset_H group subset_H id 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 840 atoms in group subset_H group subset_H id 3275 3278 3281 3284 3287 3290 3293 3296 3299 3302 850 atoms in group subset_H group subset_H id 3305 3308 3311 3314 3317 3320 3323 3326 3329 3332 860 atoms in group subset_H group subset_H id 3335 3338 3341 3344 3347 3350 3353 3356 3359 3362 870 atoms in group subset_H group subset_H id 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 880 atoms in group subset_H group subset_H id 3395 3398 3401 3404 3407 3410 3413 3416 3419 3422 890 atoms in group subset_H group subset_H id 3425 3428 3431 3434 3437 3440 3443 3446 3449 3452 900 atoms in group subset_H group subset_H id 3455 3458 3461 3464 3467 3470 3473 3476 3479 3482 910 atoms in group subset_H group subset_H id 3485 3488 3491 3494 3497 3500 3503 3506 3509 3512 920 atoms in group subset_H group subset_H id 3515 3518 3521 3524 3527 3530 3533 3536 3539 3542 930 atoms in group subset_H group subset_H id 3545 3548 3551 3554 3557 3560 3563 3566 3569 3572 940 atoms in group subset_H group subset_H id 3575 3578 3581 3584 3587 3590 3593 3596 3599 3602 950 atoms in group subset_H group subset_H id 3605 3608 3611 3614 3617 3620 3623 3626 3629 3632 960 atoms in group subset_H group subset_H id 3635 3638 3641 3644 3647 3650 3653 3656 3659 3662 970 atoms in group subset_H group subset_H id 3665 3668 3671 3674 3677 3680 3683 3686 3689 3692 980 atoms in group subset_H group subset_H id 3695 3698 3701 3704 3707 3710 3713 3716 3719 3722 990 atoms in group subset_H group subset_H id 3725 3728 3731 3734 3737 3740 3743 3746 3749 3752 1000 atoms in group subset_H group subset_H id 3755 3758 3761 3764 3767 3770 3773 3776 3779 3782 1010 atoms in group subset_H group subset_H id 3785 3788 3791 3794 3797 3800 3803 3806 3809 3812 1020 atoms in group subset_H group subset_H id 3815 3818 3821 3824 3827 3830 3833 3836 3839 3842 1030 atoms in group subset_H group subset_H id 3845 3848 3851 3854 3857 3860 3863 3866 3869 3872 1040 atoms in group subset_H group subset_H id 3875 3878 3881 3884 3887 3890 3893 3896 3899 3902 1050 atoms in group subset_H group subset_H id 3905 3908 3911 3914 3917 3920 3923 3926 3929 3932 1060 atoms in group subset_H group subset_H id 3935 3938 3941 3944 3947 3950 3953 3956 3959 3962 1070 atoms in group subset_H group subset_H id 3965 3968 3971 3974 3977 3980 3983 3986 3989 3992 1080 atoms in group subset_H group subset_H id 3995 3998 4001 4004 4007 4010 4013 4016 4019 4022 1090 atoms in group subset_H group subset_H id 4025 4028 4031 4034 4037 4040 4043 4046 4049 4052 1100 atoms in group subset_H group subset_H id 4055 4058 4061 4064 4067 4070 4073 4076 4079 4082 1110 atoms in group subset_H group subset_H id 4085 4088 4091 4094 4097 4100 4103 4106 4109 4112 1120 atoms in group subset_H group subset_H id 4115 4118 4121 4124 4127 4130 4133 4136 4139 4142 1130 atoms in group subset_H group subset_H id 4145 4148 4151 4154 4157 4160 4163 4166 4169 4172 1140 atoms in group subset_H group subset_H id 4175 4178 4181 4184 4187 4190 4193 4196 4199 4202 1150 atoms in group subset_H group subset_H id 4205 4208 4211 4214 4217 4220 4223 4226 4229 4232 1160 atoms in group subset_H group subset_H id 4235 4238 4241 4244 4247 4250 4253 4256 4259 4262 1170 atoms in group subset_H group subset_H id 4265 4268 4271 4274 4277 4280 4283 4286 4289 4292 1180 atoms in group subset_H group subset_H id 4295 4298 4301 4304 4307 4310 4313 4316 4319 4322 1190 atoms in group subset_H group subset_H id 4325 4328 4331 4334 4337 4340 4343 4346 4349 4352 1200 atoms in group subset_H group subset_H id 4355 4358 4361 4364 4367 4370 4373 4376 4379 4382 1210 atoms in group subset_H group subset_H id 4385 4388 4391 4394 4397 4400 4403 4406 4409 4412 1220 atoms in group subset_H group subset_H id 4415 4418 4421 4424 4427 4430 4433 4436 4439 4442 1230 atoms in group subset_H group subset_H id 4445 4448 4451 4454 4457 4460 4463 4466 4469 4472 1240 atoms in group subset_H group subset_H id 4475 4478 4481 4484 4487 4490 4493 4496 4499 4502 1250 atoms in group subset_H group subset_H id 4505 4508 4511 4514 4517 4520 4523 4526 4529 4532 1260 atoms in group subset_H group subset_H id 4535 4538 4541 4544 4547 4550 4553 4556 4559 4562 1270 atoms in group subset_H group subset_H id 4565 4568 4571 4574 4577 4580 4583 4586 4589 4592 1280 atoms in group subset_H group subset_H id 4595 4598 4601 4604 4607 4610 4613 4616 4619 4622 1290 atoms in group subset_H group subset_H id 4625 4628 4631 4634 4637 4640 4643 4646 4649 4652 1300 atoms in group subset_H group subset_H id 4655 4658 4661 4664 4667 4670 4673 4676 4679 4682 1310 atoms in group subset_H group subset_H id 4685 4688 4691 4694 4697 4700 4703 4706 4709 4712 1320 atoms in group subset_H group subset_H id 4715 4718 4721 4724 4727 4730 4733 4736 4739 4742 1330 atoms in group subset_H group subset_H id 4745 4748 4751 4754 4757 4760 4763 4766 4769 4772 1340 atoms in group subset_H group subset_H id 4775 4778 4781 4784 4787 4790 4793 4796 4799 4802 1350 atoms in group subset_H group subset_H id 4805 4808 4811 4814 4817 4820 4823 4826 4829 4832 1360 atoms in group subset_H group subset_H id 4835 4838 4841 4844 4847 4850 4853 4856 4859 4862 1370 atoms in group subset_H group subset_H id 4865 4868 4871 4874 4877 4880 4883 4886 4889 4892 1380 atoms in group subset_H group subset_H id 4895 4898 4901 4904 4907 4910 4913 4916 4919 4922 1390 atoms in group subset_H group subset_H id 4925 4928 4931 4934 4937 4940 4943 4946 4949 4952 1400 atoms in group subset_H group subset_H id 4955 4958 4961 4964 4967 4970 4973 4976 4979 4982 1410 atoms in group subset_H group subset_H id 4985 4988 4991 4994 4997 5000 5003 5006 5009 5012 1420 atoms in group subset_H group subset_H id 5015 5018 5021 5024 5027 5030 5033 5036 5039 5042 1430 atoms in group subset_H group subset_H id 5045 5048 5051 5054 5057 5060 5063 5066 5069 5072 1440 atoms in group subset_H group subset_H id 5075 5078 5081 5084 5087 5090 5093 5096 5099 5102 1450 atoms in group subset_H group subset_H id 5105 5108 5111 5114 5117 5120 5123 5126 5129 5132 1460 atoms in group subset_H group subset_H id 5135 5138 5141 5144 5147 5150 5153 5156 5159 5162 1470 atoms in group subset_H group subset_H id 5165 5168 5171 5174 5177 5180 5183 5186 5189 5192 1480 atoms in group subset_H group subset_H id 5195 5198 5201 5204 5207 5210 5213 5216 5219 5222 1490 atoms in group subset_H group subset_H id 5225 5228 5231 5234 5237 5240 5243 5246 5249 5252 1500 atoms in group subset_H group subset_H id 5255 5258 5261 5264 5267 5270 5273 5276 5279 5282 1510 atoms in group subset_H group subset_H id 5285 5288 5291 5294 5297 5300 5303 5306 5309 5312 1520 atoms in group subset_H group subset_H id 5315 5318 5321 5324 5327 5330 5333 5336 5339 5342 1530 atoms in group subset_H group subset_H id 5345 5348 5351 5354 5357 5360 5363 5366 5369 5372 1540 atoms in group subset_H group subset_H id 5375 5378 5381 5384 5387 5390 5393 5396 5399 5402 1550 atoms in group subset_H group subset_H id 5405 5408 5411 5414 5417 5420 5423 5426 5429 5432 1560 atoms in group subset_H group subset_H id 5435 5438 5441 5444 5447 5450 5453 5456 5459 5462 1570 atoms in group subset_H group subset_H id 5465 5468 5471 5474 5477 5480 5483 5486 5489 5492 1580 atoms in group subset_H group subset_H id 5495 5498 5501 5504 5507 5510 5513 5516 5519 5522 1590 atoms in group subset_H group subset_H id 5525 5528 5531 5534 5537 5540 5543 5546 5549 5552 1600 atoms in group subset_H group subset_H id 5555 5558 5561 5564 5567 5570 5573 5576 5579 5582 1610 atoms in group subset_H group subset_H id 5585 5588 5591 5594 5597 5600 5603 5606 5609 5612 1620 atoms in group subset_H group subset_H id 5615 5618 5621 5624 5627 5630 5633 5636 5639 5642 1630 atoms in group subset_H group subset_H id 5645 5648 5651 5654 5657 5660 5663 5666 5669 5672 1640 atoms in group subset_H group subset_H id 5675 5678 5681 5684 5687 5690 5693 5696 5699 5702 1650 atoms in group subset_H group subset_H id 5705 5708 5711 5714 5717 5720 5723 5726 5729 5732 1660 atoms in group subset_H group subset_H id 5735 5738 5741 5744 5747 5750 5753 5756 5759 5762 1670 atoms in group subset_H group subset_H id 5765 5768 5771 5774 5777 5780 5783 5786 5789 5792 1680 atoms in group subset_H group subset_H id 5795 5798 5801 5804 5807 5810 5813 5816 5819 5822 1690 atoms in group subset_H group subset_H id 5825 5828 5831 5834 5837 5840 5843 5846 5849 5852 1700 atoms in group subset_H group subset_H id 5855 5858 5861 5864 5867 5870 5873 5876 5879 5882 1710 atoms in group subset_H group subset_H id 5885 5888 5891 5894 5897 5900 5903 5906 5909 5912 1720 atoms in group subset_H group subset_H id 5915 5918 5921 5924 5927 5930 5933 5936 5939 5942 1730 atoms in group subset_H group subset_H id 5945 5948 5951 5954 5957 5960 5963 5966 5969 5972 1740 atoms in group subset_H group subset_H id 5975 5978 5981 5984 5987 5990 5993 5996 5999 6002 1750 atoms in group subset_H group subset_H id 6005 6008 6011 6014 6017 6020 6023 6026 6029 6032 1760 atoms in group subset_H group subset_H id 6035 6038 6041 6044 6047 6050 6053 6056 6059 6062 1770 atoms in group subset_H group subset_H id 6065 6068 6071 6074 6077 6080 6083 6086 6089 6092 1780 atoms in group subset_H group subset_H id 6095 6098 6101 6104 6107 6110 6113 6116 6119 6122 1790 atoms in group subset_H group subset_H id 6125 6128 6131 6134 6137 6140 6143 6146 6149 6152 1800 atoms in group subset_H group subset_H id 6155 6158 6161 6164 6167 6170 6173 6176 6179 6182 1810 atoms in group subset_H group subset_H id 6185 6188 6191 6194 6197 6200 6203 6206 6209 6212 1820 atoms in group subset_H group subset_H id 6215 6218 6221 6224 6227 6230 6233 6236 6239 6242 1830 atoms in group subset_H group subset_H id 6245 6248 6251 6254 6257 6260 6263 6266 6269 6272 1840 atoms in group subset_H group subset_H id 6275 6278 6281 6284 6287 6290 6293 6296 6299 6302 1850 atoms in group subset_H group subset_H id 6305 6308 6311 6314 6317 6320 6323 6326 6329 6332 1860 atoms in group subset_H group subset_H id 6335 6338 6341 6344 6347 6350 6353 6356 6359 6362 1870 atoms in group subset_H group subset_H id 6365 6368 6371 6374 6377 6380 6383 6386 6389 6392 1880 atoms in group subset_H group subset_H id 6395 6398 6401 6404 6407 6410 6413 6416 6419 6422 1890 atoms in group subset_H group subset_H id 6425 6428 6431 6434 6437 6440 6443 6446 6449 6452 1900 atoms in group subset_H group subset_H id 6455 6458 6461 6464 6467 6470 6473 6476 6479 6482 1910 atoms in group subset_H group subset_H id 6485 6488 6491 6494 6497 6500 6503 6506 6509 6512 1920 atoms in group subset_H group subset_H id 6515 6518 6521 6524 6527 6530 6533 6536 6539 6542 1930 atoms in group subset_H group subset_H id 6545 6548 6551 6554 6557 6560 6563 6566 6569 6572 1940 atoms in group subset_H group subset_H id 6575 6578 6581 6584 6587 6590 6593 6596 6599 6602 1950 atoms in group subset_H group subset_H id 6605 6608 6611 6614 6617 6620 6623 6626 6629 6632 1960 atoms in group subset_H group subset_H id 6635 6638 6641 6644 6647 6650 6653 6656 6659 6662 1970 atoms in group subset_H group subset_H id 6665 6668 6671 6674 6677 6680 6683 6686 6689 6692 1980 atoms in group subset_H group subset_H id 6695 6698 6701 6704 6707 6710 6713 6716 6719 6722 1990 atoms in group subset_H group subset_H id 6725 6728 6731 6734 6737 6740 6743 6746 6749 6752 2000 atoms in group subset_H group subset_H id 6755 6758 6761 6764 6767 6770 6773 6776 6779 6782 2010 atoms in group subset_H group subset_H id 6785 6788 6791 6794 6797 6800 6803 6806 6809 6812 2020 atoms in group subset_H group subset_H id 6815 6818 6821 6824 6827 6830 6833 6836 6839 6842 2030 atoms in group subset_H group subset_H id 6845 6848 6851 6854 6857 6860 6863 6866 6869 6872 2040 atoms in group subset_H group subset_H id 6875 6878 6881 6884 6887 6890 6893 6896 6899 6902 2050 atoms in group subset_H group subset_H id 6905 6908 6911 6914 6917 6920 6923 6926 6929 6932 2060 atoms in group subset_H group subset_H id 6935 6938 6941 6944 6947 6950 6953 6956 6959 6962 2070 atoms in group subset_H group subset_H id 6965 6968 6971 6974 6977 6980 6983 6986 6989 6992 2080 atoms in group subset_H group subset_H id 6995 6998 7001 7004 7007 7010 7013 7016 7019 7022 2090 atoms in group subset_H group subset_H id 7025 7028 7031 7034 7037 7040 7043 7046 7049 7052 2100 atoms in group subset_H group subset_H id 7055 7058 7061 7064 7067 7070 7073 7076 7079 7082 2110 atoms in group subset_H group subset_H id 7085 7088 7091 7094 7097 7100 7103 7106 7109 7112 2120 atoms in group subset_H group subset_H id 7115 7118 7121 7124 7127 7130 7133 7136 7139 7142 2130 atoms in group subset_H group subset_H id 7145 7148 7151 7154 7157 7160 7163 7166 7169 7172 2140 atoms in group subset_H group subset_H id 7175 7178 7181 7184 7187 7190 7193 7196 7199 7202 2150 atoms in group subset_H group subset_H id 7205 7208 7211 7214 7217 7220 7223 7226 7229 7232 2160 atoms in group subset_H group subset_H id 7235 7238 7241 7244 7247 7250 7253 7256 7259 7262 2170 atoms in group subset_H group subset_H id 7265 7268 7271 7274 7277 7280 7283 7286 7289 7292 2180 atoms in group subset_H group subset_H id 7295 7298 7301 7304 7307 7310 7313 7316 7319 7322 2190 atoms in group subset_H group subset_H id 7325 7328 7331 7334 7337 7340 7343 7346 7349 7352 2200 atoms in group subset_H group subset_H id 7355 7358 7361 7364 7367 7370 7373 7376 7379 7382 2210 atoms in group subset_H group subset_H id 7385 7388 7391 7394 7397 7400 7403 7406 7409 7412 2220 atoms in group subset_H group subset_H id 7415 7418 7421 7424 7427 7430 7433 7436 7439 7442 2230 atoms in group subset_H group subset_H id 7445 7448 7451 7454 7457 7460 7463 7466 7469 7472 2240 atoms in group subset_H group subset_H id 7475 7478 7481 7484 7487 7490 7493 7496 7499 7502 2250 atoms in group subset_H group subset_H id 7505 7508 7511 7514 7517 7520 7523 7526 7529 7532 2260 atoms in group subset_H group subset_H id 7535 7538 7541 7544 7547 7550 7553 7556 7559 7562 2270 atoms in group subset_H group subset_H id 7565 7568 7571 7574 7577 7580 7583 7586 7589 7592 2280 atoms in group subset_H group subset_H id 7595 7598 7601 7604 7607 7610 7613 7616 7619 7622 2290 atoms in group subset_H group subset_H id 7625 7628 7631 7634 7637 7640 7643 7646 7649 7652 2300 atoms in group subset_H group subset_H id 7655 7658 7661 7664 7667 7670 7673 7676 7679 7682 2310 atoms in group subset_H group subset_H id 7685 7688 7691 7694 7697 7700 7703 7706 7709 7712 2320 atoms in group subset_H group subset_H id 7715 7718 7721 7724 7727 7730 7733 7736 7739 7742 2330 atoms in group subset_H group subset_H id 7745 7748 7751 7754 7757 7760 7763 7766 7769 7772 2340 atoms in group subset_H group subset_H id 7775 7778 7781 7784 7787 7790 7793 7796 7799 7802 2350 atoms in group subset_H group subset_H id 7805 7808 7811 7814 7817 7820 7823 7826 7829 7832 2360 atoms in group subset_H group subset_H id 7835 7838 7841 7844 7847 7850 7853 7856 7859 7862 2370 atoms in group subset_H group subset_H id 7865 7868 7871 7874 7877 7880 7883 7886 7889 7892 2380 atoms in group subset_H group subset_H id 7895 7898 7901 7904 7907 7910 7913 7916 7919 7922 2390 atoms in group subset_H group subset_H id 7925 7928 7931 7934 7937 7940 7943 7946 7949 7952 2400 atoms in group subset_H group subset_H id 7955 7958 7961 7964 7967 7970 7973 7976 7979 7982 2410 atoms in group subset_H group subset_H id 7985 7988 7991 7994 7997 8000 8003 8006 8009 8012 2420 atoms in group subset_H group subset_H id 8015 8018 8021 8024 8027 8030 8033 8036 8039 8042 2430 atoms in group subset_H group subset_H id 8045 8048 8051 8054 8057 8060 8063 8066 8069 8072 2440 atoms in group subset_H group subset_H id 8075 8078 8081 8084 8087 8090 8093 8096 8099 8102 2450 atoms in group subset_H group subset_H id 8105 8108 8111 8114 8117 8120 8123 8126 8129 8132 2460 atoms in group subset_H group subset_H id 8135 8138 8141 8144 8147 8150 8153 8156 8159 8162 2470 atoms in group subset_H group subset_H id 8165 8168 8171 8174 8177 8180 8183 8186 8189 8192 2480 atoms in group subset_H group subset_H id 8195 8198 8201 8204 8207 8210 8213 8216 8219 8222 2490 atoms in group subset_H group subset_H id 8225 8228 8231 8234 8237 8240 8243 8246 8249 8252 2500 atoms in group subset_H group subset_H id 8255 8258 8261 8264 8267 8270 8273 8276 8279 8282 2510 atoms in group subset_H group subset_H id 8285 8288 8291 8294 8297 8300 8303 8306 8309 8312 2520 atoms in group subset_H group subset_H id 8315 8318 8321 8324 8327 8330 8333 8336 8339 8342 2530 atoms in group subset_H group subset_H id 8345 8348 8351 8354 8357 8360 8363 8366 8369 8372 2540 atoms in group subset_H group subset_H id 8375 8378 8381 8384 8387 8390 8393 8396 8399 8402 2550 atoms in group subset_H group subset_H id 8405 8408 8411 8414 8417 8420 8423 8426 8429 8432 2560 atoms in group subset_H group subset_H id 8435 8438 8441 8444 8447 8450 8453 8456 8459 8462 2570 atoms in group subset_H group subset_H id 8465 8468 8471 8474 8477 8480 8483 8486 8489 8492 2580 atoms in group subset_H group subset_H id 8495 8498 8501 8504 8507 8510 8513 8516 8519 8522 2590 atoms in group subset_H group subset_H id 8525 8528 8531 8534 8537 8540 8543 8546 8549 8552 2600 atoms in group subset_H group subset_H id 8555 8558 8561 8564 8567 8570 8573 8576 8579 8582 2610 atoms in group subset_H group subset_H id 8585 8588 8591 8594 8597 8600 8603 8606 8609 8612 2620 atoms in group subset_H group subset_H id 8615 8618 8621 8624 8627 8630 8633 8636 8639 8642 2630 atoms in group subset_H group subset_H id 8645 8648 8651 8654 8657 8660 8663 8666 8669 8672 2640 atoms in group subset_H group subset_H id 8675 8678 8681 8684 8687 8690 8693 8696 8699 8702 2650 atoms in group subset_H group subset_H id 8705 8708 8711 8714 8717 8720 8723 8726 8729 8732 2660 atoms in group subset_H group subset_H id 8735 8738 8741 8744 8747 8750 8753 8756 8759 8762 2670 atoms in group subset_H group subset_H id 8765 8768 8771 8774 8777 8780 8783 8786 8789 8792 2680 atoms in group subset_H group subset_H id 8795 8798 8801 8804 8807 8810 8813 8816 8819 8822 2690 atoms in group subset_H group subset_H id 8825 8828 8831 8834 8837 8840 8843 8846 8849 8852 2700 atoms in group subset_H group subset_H id 8855 8858 8861 8864 8867 8870 8873 8876 8879 8882 2710 atoms in group subset_H group subset_H id 8885 8888 8891 8894 8897 8900 8903 8906 8909 8912 2720 atoms in group subset_H group subset_H id 8915 8918 8921 8924 8927 8930 8933 8936 8939 8942 2730 atoms in group subset_H group subset_H id 8945 8948 8951 8954 8957 8960 8963 8966 8969 8972 2740 atoms in group subset_H group subset_H id 8975 8978 8981 8984 8987 8990 8993 8996 8999 9002 2750 atoms in group subset_H group subset_H id 9005 9008 9011 9014 9017 9020 9023 9026 9029 9032 2760 atoms in group subset_H group subset_H id 9035 9038 9041 9044 9047 9050 9053 9056 9059 9062 2770 atoms in group subset_H group subset_H id 9065 9068 9071 9074 9077 9080 9083 9086 9089 9092 2780 atoms in group subset_H group subset_H id 9095 9098 9101 9104 9107 9110 9113 9116 9119 9122 2790 atoms in group subset_H group subset_H id 9125 9128 9131 9134 9137 9140 9143 9146 9149 9152 2800 atoms in group subset_H group subset_H id 9155 9158 9161 9164 9167 9170 9173 9176 9179 9182 2810 atoms in group subset_H group subset_H id 9185 9188 2812 atoms in group subset_H log 2.2_Minimization.out #------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 13 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) = 13.83 | 14.24 | 14.43 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 15184.263 37941.89 124033.07 93962.523 1.2789064 -122313.79 -154786.81 -94998.607 6303.8375 7474.2514 4942.7242 118195.83 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.4438228e-11 -1.2732926e-11 -1.1709744e-11 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 Exceeded microiterations, alpha = 0.000316088, slope is -1442781.607234320, started at -1995138.819160804 47 4960.8116 10759.076 11927.822 93962.523 1.2789064 -12359.13 -12963.576 -10460.761 -1630.7158 294.79784 -876.81816 -125990.73 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 -1.4196644e-11 -1.0686563e-11 1.4395596e-11 Loop time of 3.1768 on 16 procs for 47 steps with 9188 atoms 99.0% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 118195.825958291 -125494.373930436 -125990.726502683 Force two-norm initial, final = 37941.89 10759.076 Force max component initial, final = 15184.263 4960.8116 Final line search alpha, max atom move = 7.8836362e-07 0.0039109234 Iterations, force evaluations = 47 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 2.067 | 2.2961 | 9.3 | 65.07 Bond | 0.0070325 | 0.0078837 | 0.009071 | 0.6 | 0.25 Kspace | 0.47886 | 0.71224 | 0.92075 | 16.0 | 22.42 Neigh | 0.24956 | 0.24974 | 0.24998 | 0.0 | 7.86 Comm | 0.11595 | 0.11944 | 0.12347 | 0.7 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02047 | | | 0.64 Nlocal: 574.25 ave 611 max 536 min Histogram: 2 0 4 1 1 1 1 3 1 2 Nghost: 9031.25 ave 9231 max 8906 min Histogram: 2 2 3 1 3 2 1 0 1 1 Neighs: 322781 ave 355181 max 291644 min Histogram: 1 3 0 3 1 1 3 1 2 1 Total # of neighbors = 5164494 Ave neighs/atom = 562.09121 Ave special neighs/atom = 1.9037875 Neighbor list builds = 25 Dangerous builds = 9 undump sci log 2.3_Velocities.out #------------------------------------------------------------------------------- # Stage 2.3: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.4_NVT.out #------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 10 ps 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 2812 = # 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 1000 1000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1 fix 3 movable ave/time 1 1 1 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt restart 10000 2.4.restart dump sci all custom 1000 2.4.xyz id mol type q xs ys zs timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 0.991932 0.808629 8436 2 97.0726 46.0985 2812 Per MPI rank memory allocation (min/avg/max) = 13.91 | 14.04 | 14.18 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 13941.586 93962.523 1.2789064 429.73544 29.024937 169.45257 0 0 22332.819 52597.326 -220.49494 -205873.42 -130744.8 8166.1181 10000 10000 2227.8636 93962.523 1.2789064 295.33481 44.303622 99.288148 0 0 19656.797 46379.805 -220.49494 -206909.64 -140729.45 5612.1482 Loop time of 131.025 on 16 procs for 10000 steps with 9188 atoms Performance: 6.594 ns/day, 3.640 hours/ns, 76.321 timesteps/s 99.2% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.176 | 87.932 | 94.848 | 29.9 | 67.11 Bond | 0.018087 | 0.051627 | 0.075784 | 7.1 | 0.04 Kspace | 20.481 | 27.427 | 32.244 | 54.0 | 20.93 Neigh | 5.3152 | 5.3243 | 5.3274 | 0.2 | 4.06 Comm | 4.0676 | 4.1016 | 4.1586 | 1.4 | 3.13 Output | 0.015164 | 0.016908 | 0.018403 | 0.8 | 0.01 Modify | 5.5984 | 5.6334 | 5.9397 | 3.3 | 4.30 Other | | 0.538 | | | 0.41 Nlocal: 574.25 ave 600 max 545 min Histogram: 1 0 2 1 1 3 6 1 0 1 Nghost: 9005 ave 9088 max 8947 min Histogram: 3 1 2 1 4 1 1 1 1 1 Neighs: 322450 ave 336985 max 307073 min Histogram: 3 0 1 1 2 2 2 3 0 2 Total # of neighbors = 5159198 Ave neighs/atom = 561.5148 Ave special neighs/atom = 1.9037875 Neighbor list builds = 510 Dangerous builds = 0 undump sci restart 0 dump sci all custom 10000 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) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 10000 2 0.97 1.42346e-06 8436 2 103.7 0.000100145 2812 Per MPI rank memory allocation (min/avg/max) = 13.91 | 14.07 | 14.18 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 10000 10000 2228.6633 93962.523 1.2789064 295.33481 44.303622 99.288148 0 0 19656.797 46379.805 -220.49494 -206909.64 -140729.45 5612.1482 Loop time of 1.20278e-05 on 16 procs for 0 steps with 9188 atoms 113.8% 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 | | 1.203e-05 | | |100.00 Nlocal: 574.25 ave 600 max 545 min Histogram: 1 0 2 1 1 3 6 1 0 1 Nghost: 9005 ave 9088 max 8947 min Histogram: 3 1 2 1 4 1 1 1 1 1 Neighs: 322450 ave 336985 max 307073 min Histogram: 3 0 1 1 2 2 2 3 0 2 Total # of neighbors = 5159198 Ave neighs/atom = 561.5148 Ave special neighs/atom = 1.9037875 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 10 ps 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 2812 = # 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 1000 1000 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 1 1 1 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 10000 2.5.restart dump sci all custom 1000 2.5.xyz id mol type q xs ys zs group rdfgroup_1 union subset_Li subset_Cl 350 atoms in group rdfgroup_1 compute rdf_1 rdfgroup_1 rdf 200 4 1 fix rdf_1 rdfgroup_1 ave/time 1 100 100 c_rdf_1[*] file 2.5_PairCorrelation_all_1.out mode vector group rdfgroup_2 union subset_Li subset_S 38 atoms in group rdfgroup_2 compute rdf_2 rdfgroup_2 rdf 200 4 9 fix rdf_2 rdfgroup_2 ave/time 1 100 100 c_rdf_2[*] file 2.5_PairCorrelation_all_2.out mode vector group rdfgroup_3 union subset_Li subset_O(SO4) 38 atoms in group rdfgroup_3 compute rdf_3 rdfgroup_3 rdf 200 4 8 fix rdf_3 rdfgroup_3 ave/time 1 100 100 c_rdf_3[*] file 2.5_PairCorrelation_all_3.out mode vector group rdfgroup_4 union subset_Li subset_O(H2O) 2819 atoms in group rdfgroup_4 compute rdf_4 rdfgroup_4 rdf 200 4 7 fix rdf_4 rdfgroup_4 ave/time 1 100 100 c_rdf_4[*] file 2.5_PairCorrelation_all_4.out mode vector group rdfgroup_5 union subset_Li subset_H 2819 atoms in group rdfgroup_5 compute rdf_5 rdfgroup_5 rdf 200 4 2 fix rdf_5 rdfgroup_5 ave/time 1 100 100 c_rdf_5[*] file 2.5_PairCorrelation_all_5.out mode vector group rdfgroup_6 union subset_Na subset_Cl 399 atoms in group rdfgroup_6 compute rdf_6 rdfgroup_6 rdf 200 6 1 fix rdf_6 rdfgroup_6 ave/time 1 100 100 c_rdf_6[*] file 2.5_PairCorrelation_all_6.out mode vector group rdfgroup_7 union subset_Na subset_S 87 atoms in group rdfgroup_7 compute rdf_7 rdfgroup_7 rdf 200 6 9 fix rdf_7 rdfgroup_7 ave/time 1 100 100 c_rdf_7[*] file 2.5_PairCorrelation_all_7.out mode vector group rdfgroup_8 union subset_Na subset_O(SO4) 87 atoms in group rdfgroup_8 compute rdf_8 rdfgroup_8 rdf 200 6 8 fix rdf_8 rdfgroup_8 ave/time 1 100 100 c_rdf_8[*] file 2.5_PairCorrelation_all_8.out mode vector group rdfgroup_9 union subset_Na subset_O(H2O) 2868 atoms in group rdfgroup_9 compute rdf_9 rdfgroup_9 rdf 200 6 7 fix rdf_9 rdfgroup_9 ave/time 1 100 100 c_rdf_9[*] file 2.5_PairCorrelation_all_9.out mode vector group rdfgroup_10 union subset_Na subset_H 2868 atoms in group rdfgroup_10 compute rdf_10 rdfgroup_10 rdf 200 6 2 fix rdf_10 rdfgroup_10 ave/time 1 100 100 c_rdf_10[*] file 2.5_PairCorrelation_all_10.out mode vector group rdfgroup_11 union subset_K subset_Cl 383 atoms in group rdfgroup_11 compute rdf_11 rdfgroup_11 rdf 200 3 1 fix rdf_11 rdfgroup_11 ave/time 1 100 100 c_rdf_11[*] file 2.5_PairCorrelation_all_11.out mode vector group rdfgroup_12 union subset_K subset_S 71 atoms in group rdfgroup_12 compute rdf_12 rdfgroup_12 rdf 200 3 9 fix rdf_12 rdfgroup_12 ave/time 1 100 100 c_rdf_12[*] file 2.5_PairCorrelation_all_12.out mode vector group rdfgroup_13 union subset_K subset_O(SO4) 71 atoms in group rdfgroup_13 compute rdf_13 rdfgroup_13 rdf 200 3 8 fix rdf_13 rdfgroup_13 ave/time 1 100 100 c_rdf_13[*] file 2.5_PairCorrelation_all_13.out mode vector group rdfgroup_14 union subset_K subset_O(H2O) 2852 atoms in group rdfgroup_14 compute rdf_14 rdfgroup_14 rdf 200 3 7 fix rdf_14 rdfgroup_14 ave/time 1 100 100 c_rdf_14[*] file 2.5_PairCorrelation_all_14.out mode vector group rdfgroup_15 union subset_K subset_H 2852 atoms in group rdfgroup_15 compute rdf_15 rdfgroup_15 rdf 200 3 2 fix rdf_15 rdfgroup_15 ave/time 1 100 100 c_rdf_15[*] file 2.5_PairCorrelation_all_15.out mode vector group rdfgroup_16 union subset_Mg subset_Cl 494 atoms in group rdfgroup_16 compute rdf_16 rdfgroup_16 rdf 200 5 1 fix rdf_16 rdfgroup_16 ave/time 1 100 100 c_rdf_16[*] file 2.5_PairCorrelation_all_16.out mode vector group rdfgroup_17 union subset_Mg subset_S 182 atoms in group rdfgroup_17 compute rdf_17 rdfgroup_17 rdf 200 5 9 fix rdf_17 rdfgroup_17 ave/time 1 100 100 c_rdf_17[*] file 2.5_PairCorrelation_all_17.out mode vector group rdfgroup_18 union subset_Mg subset_O(SO4) 182 atoms in group rdfgroup_18 compute rdf_18 rdfgroup_18 rdf 200 5 8 fix rdf_18 rdfgroup_18 ave/time 1 100 100 c_rdf_18[*] file 2.5_PairCorrelation_all_18.out mode vector group rdfgroup_19 union subset_Mg subset_O(H2O) 2963 atoms in group rdfgroup_19 compute rdf_19 rdfgroup_19 rdf 200 5 7 fix rdf_19 rdfgroup_19 ave/time 1 100 100 c_rdf_19[*] file 2.5_PairCorrelation_all_19.out mode vector group rdfgroup_20 union subset_Mg subset_H 2963 atoms in group rdfgroup_20 compute rdf_20 rdfgroup_20 rdf 200 5 2 fix rdf_20 rdfgroup_20 ave/time 1 100 100 c_rdf_20[*] file 2.5_PairCorrelation_all_20.out mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 13 21 neighbor lists, perpetual/occasional/extra = 1 20 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d 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 (16) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (17) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (18) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (19) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (20) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (21) 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 8.00249e-13 8436 2 103.7 7.07558e-11 2812 Per MPI rank memory allocation (min/avg/max) = 13.91 | 14.07 | 14.18 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 2228.6687 93962.523 1.2789064 295.33481 44.303622 99.288148 0 0 19656.797 46379.821 -220.49494 -206909.64 -140729.43 5612.1482 10000 10000 1909.2076 93962.523 1.2789064 297.09377 42.509732 88.361914 0 0 19484.648 46435.248 -220.49494 -206911.21 -140860.44 5645.5732 Loop time of 192.583 on 16 procs for 10000 steps with 9188 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.926 timesteps/s 99.3% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.327 | 83.184 | 92.176 | 41.8 | 43.19 Bond | 0.021642 | 0.052993 | 0.075018 | 7.1 | 0.03 Kspace | 17.544 | 26.588 | 32.514 | 74.4 | 13.81 Neigh | 4.8521 | 4.8544 | 4.8562 | 0.1 | 2.52 Comm | 4.0514 | 4.1479 | 4.2252 | 2.4 | 2.15 Output | 0.015989 | 0.017579 | 0.01924 | 0.8 | 0.01 Modify | 73.152 | 73.247 | 73.327 | 0.6 | 38.03 Other | | 0.4914 | | | 0.26 Nlocal: 574.25 ave 611 max 547 min Histogram: 2 2 0 1 6 3 1 0 0 1 Nghost: 9030.31 ave 9146 max 8902 min Histogram: 1 1 2 3 1 0 2 2 2 2 Neighs: 322536 ave 347975 max 303687 min Histogram: 4 0 1 1 3 4 1 0 1 1 Total # of neighbors = 5160572 Ave neighs/atom = 561.66434 Ave special neighs/atom = 1.9037875 Neighbor list builds = 497 Dangerous builds = 0 undump sci restart 0 dump sci all custom 10000 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) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 10000 2 0.97 1.4841e-06 8436 2 103.7 0.0001025 2812 Per MPI rank memory allocation (min/avg/max) = 44.43 | 44.59 | 44.7 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 10000 10000 1910.0104 93962.523 1.2789064 297.09377 42.509732 88.361914 0 0 19484.648 46435.248 -220.49494 -206911.21 -140860.44 5645.5732 Loop time of 3.84769e-06 on 16 procs for 0 steps with 9188 atoms 125.1% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 3.848e-06 | | |100.00 Nlocal: 574.25 ave 611 max 547 min Histogram: 2 2 0 1 6 3 1 0 0 1 Nghost: 9030.31 ave 9146 max 8902 min Histogram: 1 1 2 3 1 0 2 2 2 2 Neighs: 322536 ave 347975 max 303687 min Histogram: 4 0 1 1 3 4 1 0 1 1 Total # of neighbors = 5160572 Ave neighs/atom = 561.66434 Ave special neighs/atom = 1.9037875 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_3 unfix rdf_3 group rdfgroup_3 delete uncompute rdf_4 unfix rdf_4 group rdfgroup_4 delete uncompute rdf_5 unfix rdf_5 group rdfgroup_5 delete uncompute rdf_6 unfix rdf_6 group rdfgroup_6 delete uncompute rdf_7 unfix rdf_7 group rdfgroup_7 delete uncompute rdf_8 unfix rdf_8 group rdfgroup_8 delete uncompute rdf_9 unfix rdf_9 group rdfgroup_9 delete uncompute rdf_10 unfix rdf_10 group rdfgroup_10 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_14 unfix rdf_14 group rdfgroup_14 delete uncompute rdf_15 unfix rdf_15 group rdfgroup_15 delete uncompute rdf_16 unfix rdf_16 group rdfgroup_16 delete uncompute rdf_17 unfix rdf_17 group rdfgroup_17 delete uncompute rdf_18 unfix rdf_18 group rdfgroup_18 delete uncompute rdf_19 unfix rdf_19 group rdfgroup_19 delete uncompute rdf_20 unfix rdf_20 group rdfgroup_20 delete unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 0:05:27