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 (40.142495 40.142495 40.142495) 2 by 2 by 2 MPI processor grid reading atoms ... 6463 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 4302 bonds reading angles ... 2151 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 2 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.032 seconds include parameters.dat bond_coeff 1 0.97 563.28 -1428.2 1902.1 # h* o* angle_coeff 1 103.7 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 0.0 # xxx xxx xxx xxx angle_coeff 1 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 1 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 # xxx xxx xxx xxx pair_coeff 1 1 0.05899 5.1728 # Cl - pair_coeff 2 2 0 1.098 # hw - pair_coeff 3 3 0.3727 1.635 # Li+ - pair_coeff 4 4 0.148 3.7824 # o* - 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 6463 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 5 atoms in group subset_Li group subset_Cl id 6 7 8 9 10 5 atoms in group subset_Cl group subset_O(H2O) id 11 14 17 20 23 26 29 32 35 38 10 atoms in group subset_O(H2O) group subset_O(H2O) id 41 44 47 50 53 56 59 62 65 68 20 atoms in group subset_O(H2O) group subset_O(H2O) id 71 74 77 80 83 86 89 92 95 98 30 atoms in group subset_O(H2O) group subset_O(H2O) id 101 104 107 110 113 116 119 122 125 128 40 atoms in group subset_O(H2O) group subset_O(H2O) id 131 134 137 140 143 146 149 152 155 158 50 atoms in group subset_O(H2O) group subset_O(H2O) id 161 164 167 170 173 176 179 182 185 188 60 atoms in group subset_O(H2O) group subset_O(H2O) id 191 194 197 200 203 206 209 212 215 218 70 atoms in group subset_O(H2O) group subset_O(H2O) id 221 224 227 230 233 236 239 242 245 248 80 atoms in group subset_O(H2O) group subset_O(H2O) id 251 254 257 260 263 266 269 272 275 278 90 atoms in group subset_O(H2O) group subset_O(H2O) id 281 284 287 290 293 296 299 302 305 308 100 atoms in group subset_O(H2O) group subset_O(H2O) id 311 314 317 320 323 326 329 332 335 338 110 atoms in group subset_O(H2O) group subset_O(H2O) id 341 344 347 350 353 356 359 362 365 368 120 atoms in group subset_O(H2O) group subset_O(H2O) id 371 374 377 380 383 386 389 392 395 398 130 atoms in group subset_O(H2O) group subset_O(H2O) id 401 404 407 410 413 416 419 422 425 428 140 atoms in group subset_O(H2O) group subset_O(H2O) id 431 434 437 440 443 446 449 452 455 458 150 atoms in group subset_O(H2O) group subset_O(H2O) id 461 464 467 470 473 476 479 482 485 488 160 atoms in group subset_O(H2O) group subset_O(H2O) id 491 494 497 500 503 506 509 512 515 518 170 atoms in group subset_O(H2O) group subset_O(H2O) id 521 524 527 530 533 536 539 542 545 548 180 atoms in group subset_O(H2O) group subset_O(H2O) id 551 554 557 560 563 566 569 572 575 578 190 atoms in group subset_O(H2O) group subset_O(H2O) id 581 584 587 590 593 596 599 602 605 608 200 atoms in group subset_O(H2O) group subset_O(H2O) id 611 614 617 620 623 626 629 632 635 638 210 atoms in group subset_O(H2O) group subset_O(H2O) id 641 644 647 650 653 656 659 662 665 668 220 atoms in group subset_O(H2O) group subset_O(H2O) id 671 674 677 680 683 686 689 692 695 698 230 atoms in group subset_O(H2O) group subset_O(H2O) id 701 704 707 710 713 716 719 722 725 728 240 atoms in group subset_O(H2O) group subset_O(H2O) id 731 734 737 740 743 746 749 752 755 758 250 atoms in group subset_O(H2O) group subset_O(H2O) id 761 764 767 770 773 776 779 782 785 788 260 atoms in group subset_O(H2O) group subset_O(H2O) id 791 794 797 800 803 806 809 812 815 818 270 atoms in group subset_O(H2O) group subset_O(H2O) id 821 824 827 830 833 836 839 842 845 848 280 atoms in group subset_O(H2O) group subset_O(H2O) id 851 854 857 860 863 866 869 872 875 878 290 atoms in group subset_O(H2O) group subset_O(H2O) id 881 884 887 890 893 896 899 902 905 908 300 atoms in group subset_O(H2O) group subset_O(H2O) id 911 914 917 920 923 926 929 932 935 938 310 atoms in group subset_O(H2O) group subset_O(H2O) id 941 944 947 950 953 956 959 962 965 968 320 atoms in group subset_O(H2O) group subset_O(H2O) id 971 974 977 980 983 986 989 992 995 998 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1001 1004 1007 1010 1013 1016 1019 1022 1025 1028 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1031 1034 1037 1040 1043 1046 1049 1052 1055 1058 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1091 1094 1097 1100 1103 1106 1109 1112 1115 1118 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1121 1124 1127 1130 1133 1136 1139 1142 1145 1148 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1151 1154 1157 1160 1163 1166 1169 1172 1175 1178 390 atoms in group subset_O(H2O) group subset_O(H2O) id 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 400 atoms in group subset_O(H2O) group subset_O(H2O) id 1211 1214 1217 1220 1223 1226 1229 1232 1235 1238 410 atoms in group subset_O(H2O) group subset_O(H2O) id 1241 1244 1247 1250 1253 1256 1259 1262 1265 1268 420 atoms in group subset_O(H2O) group subset_O(H2O) id 1271 1274 1277 1280 1283 1286 1289 1292 1295 1298 430 atoms in group subset_O(H2O) group subset_O(H2O) id 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 440 atoms in group subset_O(H2O) group subset_O(H2O) id 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 450 atoms in group subset_O(H2O) group subset_O(H2O) id 1361 1364 1367 1370 1373 1376 1379 1382 1385 1388 460 atoms in group subset_O(H2O) group subset_O(H2O) id 1391 1394 1397 1400 1403 1406 1409 1412 1415 1418 470 atoms in group subset_O(H2O) group subset_O(H2O) id 1421 1424 1427 1430 1433 1436 1439 1442 1445 1448 480 atoms in group subset_O(H2O) group subset_O(H2O) id 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 490 atoms in group subset_O(H2O) group subset_O(H2O) id 1481 1484 1487 1490 1493 1496 1499 1502 1505 1508 500 atoms in group subset_O(H2O) group subset_O(H2O) id 1511 1514 1517 1520 1523 1526 1529 1532 1535 1538 510 atoms in group subset_O(H2O) group subset_O(H2O) id 1541 1544 1547 1550 1553 1556 1559 1562 1565 1568 520 atoms in group subset_O(H2O) group subset_O(H2O) id 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 530 atoms in group subset_O(H2O) group subset_O(H2O) id 1601 1604 1607 1610 1613 1616 1619 1622 1625 1628 540 atoms in group subset_O(H2O) group subset_O(H2O) id 1631 1634 1637 1640 1643 1646 1649 1652 1655 1658 550 atoms in group subset_O(H2O) group subset_O(H2O) id 1661 1664 1667 1670 1673 1676 1679 1682 1685 1688 560 atoms in group subset_O(H2O) group subset_O(H2O) id 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 570 atoms in group subset_O(H2O) group subset_O(H2O) id 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 580 atoms in group subset_O(H2O) group subset_O(H2O) id 1751 1754 1757 1760 1763 1766 1769 1772 1775 1778 590 atoms in group subset_O(H2O) group subset_O(H2O) id 1781 1784 1787 1790 1793 1796 1799 1802 1805 1808 600 atoms in group subset_O(H2O) group subset_O(H2O) id 1811 1814 1817 1820 1823 1826 1829 1832 1835 1838 610 atoms in group subset_O(H2O) group subset_O(H2O) id 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 620 atoms in group subset_O(H2O) group subset_O(H2O) id 1871 1874 1877 1880 1883 1886 1889 1892 1895 1898 630 atoms in group subset_O(H2O) group subset_O(H2O) id 1901 1904 1907 1910 1913 1916 1919 1922 1925 1928 640 atoms in group subset_O(H2O) group subset_O(H2O) id 1931 1934 1937 1940 1943 1946 1949 1952 1955 1958 650 atoms in group subset_O(H2O) group subset_O(H2O) id 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 660 atoms in group subset_O(H2O) group subset_O(H2O) id 1991 1994 1997 2000 2003 2006 2009 2012 2015 2018 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2021 2024 2027 2030 2033 2036 2039 2042 2045 2048 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2051 2054 2057 2060 2063 2066 2069 2072 2075 2078 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2141 2144 2147 2150 2153 2156 2159 2162 2165 2168 720 atoms in group subset_O(H2O) group subset_O(H2O) id 2171 2174 2177 2180 2183 2186 2189 2192 2195 2198 730 atoms in group subset_O(H2O) group subset_O(H2O) id 2201 2204 2207 2210 2213 2216 2219 2222 2225 2228 740 atoms in group subset_O(H2O) group subset_O(H2O) id 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 750 atoms in group subset_O(H2O) group subset_O(H2O) id 2261 2264 2267 2270 2273 2276 2279 2282 2285 2288 760 atoms in group subset_O(H2O) group subset_O(H2O) id 2291 2294 2297 2300 2303 2306 2309 2312 2315 2318 770 atoms in group subset_O(H2O) group subset_O(H2O) id 2321 2324 2327 2330 2333 2336 2339 2342 2345 2348 780 atoms in group subset_O(H2O) group subset_O(H2O) id 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 790 atoms in group subset_O(H2O) group subset_O(H2O) id 2381 2384 2387 2390 2393 2396 2399 2402 2405 2408 800 atoms in group subset_O(H2O) group subset_O(H2O) id 2411 2414 2417 2420 2423 2426 2429 2432 2435 2438 810 atoms in group subset_O(H2O) group subset_O(H2O) id 2441 2444 2447 2450 2453 2456 2459 2462 2465 2468 820 atoms in group subset_O(H2O) group subset_O(H2O) id 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 830 atoms in group subset_O(H2O) group subset_O(H2O) id 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 840 atoms in group subset_O(H2O) group subset_O(H2O) id 2531 2534 2537 2540 2543 2546 2549 2552 2555 2558 850 atoms in group subset_O(H2O) group subset_O(H2O) id 2561 2564 2567 2570 2573 2576 2579 2582 2585 2588 860 atoms in group subset_O(H2O) group subset_O(H2O) id 2591 2594 2597 2600 2603 2606 2609 2612 2615 2618 870 atoms in group subset_O(H2O) group subset_O(H2O) id 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 880 atoms in group subset_O(H2O) group subset_O(H2O) id 2651 2654 2657 2660 2663 2666 2669 2672 2675 2678 890 atoms in group subset_O(H2O) group subset_O(H2O) id 2681 2684 2687 2690 2693 2696 2699 2702 2705 2708 900 atoms in group subset_O(H2O) group subset_O(H2O) id 2711 2714 2717 2720 2723 2726 2729 2732 2735 2738 910 atoms in group subset_O(H2O) group subset_O(H2O) id 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 920 atoms in group subset_O(H2O) group subset_O(H2O) id 2771 2774 2777 2780 2783 2786 2789 2792 2795 2798 930 atoms in group subset_O(H2O) group subset_O(H2O) id 2801 2804 2807 2810 2813 2816 2819 2822 2825 2828 940 atoms in group subset_O(H2O) group subset_O(H2O) id 2831 2834 2837 2840 2843 2846 2849 2852 2855 2858 950 atoms in group subset_O(H2O) group subset_O(H2O) id 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 960 atoms in group subset_O(H2O) group subset_O(H2O) id 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 970 atoms in group subset_O(H2O) group subset_O(H2O) id 2921 2924 2927 2930 2933 2936 2939 2942 2945 2948 980 atoms in group subset_O(H2O) group subset_O(H2O) id 2951 2954 2957 2960 2963 2966 2969 2972 2975 2978 990 atoms in group subset_O(H2O) group subset_O(H2O) id 2981 2984 2987 2990 2993 2996 2999 3002 3005 3008 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3041 3044 3047 3050 3053 3056 3059 3062 3065 3068 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3071 3074 3077 3080 3083 3086 3089 3092 3095 3098 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3101 3104 3107 3110 3113 3116 3119 3122 3125 3128 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3161 3164 3167 3170 3173 3176 3179 3182 3185 3188 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 3191 3194 3197 3200 3203 3206 3209 3212 3215 3218 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 3221 3224 3227 3230 3233 3236 3239 3242 3245 3248 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 3311 3314 3317 3320 3323 3326 3329 3332 3335 3338 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 3341 3344 3347 3350 3353 3356 3359 3362 3365 3368 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 3371 3374 3377 3380 3383 3386 3389 3392 3395 3398 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 3401 3404 3407 3410 3413 3416 3419 3422 3425 3428 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 3431 3434 3437 3440 3443 3446 3449 3452 3455 3458 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 3461 3464 3467 3470 3473 3476 3479 3482 3485 3488 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 3491 3494 3497 3500 3503 3506 3509 3512 3515 3518 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 3521 3524 3527 3530 3533 3536 3539 3542 3545 3548 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 3551 3554 3557 3560 3563 3566 3569 3572 3575 3578 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 3581 3584 3587 3590 3593 3596 3599 3602 3605 3608 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 3611 3614 3617 3620 3623 3626 3629 3632 3635 3638 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 3641 3644 3647 3650 3653 3656 3659 3662 3665 3668 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 3671 3674 3677 3680 3683 3686 3689 3692 3695 3698 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 3701 3704 3707 3710 3713 3716 3719 3722 3725 3728 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 3731 3734 3737 3740 3743 3746 3749 3752 3755 3758 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 3761 3764 3767 3770 3773 3776 3779 3782 3785 3788 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 3791 3794 3797 3800 3803 3806 3809 3812 3815 3818 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 3821 3824 3827 3830 3833 3836 3839 3842 3845 3848 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 3851 3854 3857 3860 3863 3866 3869 3872 3875 3878 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 3881 3884 3887 3890 3893 3896 3899 3902 3905 3908 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 3911 3914 3917 3920 3923 3926 3929 3932 3935 3938 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 3941 3944 3947 3950 3953 3956 3959 3962 3965 3968 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 3971 3974 3977 3980 3983 3986 3989 3992 3995 3998 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4001 4004 4007 4010 4013 4016 4019 4022 4025 4028 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4031 4034 4037 4040 4043 4046 4049 4052 4055 4058 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4061 4064 4067 4070 4073 4076 4079 4082 4085 4088 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4091 4094 4097 4100 4103 4106 4109 4112 4115 4118 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4121 4124 4127 4130 4133 4136 4139 4142 4145 4148 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4151 4154 4157 4160 4163 4166 4169 4172 4175 4178 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 4181 4184 4187 4190 4193 4196 4199 4202 4205 4208 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 4211 4214 4217 4220 4223 4226 4229 4232 4235 4238 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 4241 4244 4247 4250 4253 4256 4259 4262 4265 4268 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 4271 4274 4277 4280 4283 4286 4289 4292 4295 4298 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 4301 4304 4307 4310 4313 4316 4319 4322 4325 4328 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 4331 4334 4337 4340 4343 4346 4349 4352 4355 4358 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 4361 4364 4367 4370 4373 4376 4379 4382 4385 4388 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 4391 4394 4397 4400 4403 4406 4409 4412 4415 4418 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 4421 4424 4427 4430 4433 4436 4439 4442 4445 4448 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 4451 4454 4457 4460 4463 4466 4469 4472 4475 4478 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 4481 4484 4487 4490 4493 4496 4499 4502 4505 4508 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 4511 4514 4517 4520 4523 4526 4529 4532 4535 4538 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 4541 4544 4547 4550 4553 4556 4559 4562 4565 4568 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 4571 4574 4577 4580 4583 4586 4589 4592 4595 4598 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 4601 4604 4607 4610 4613 4616 4619 4622 4625 4628 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 4631 4634 4637 4640 4643 4646 4649 4652 4655 4658 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 4661 4664 4667 4670 4673 4676 4679 4682 4685 4688 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 4691 4694 4697 4700 4703 4706 4709 4712 4715 4718 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 4721 4724 4727 4730 4733 4736 4739 4742 4745 4748 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 4751 4754 4757 4760 4763 4766 4769 4772 4775 4778 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 4781 4784 4787 4790 4793 4796 4799 4802 4805 4808 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 4811 4814 4817 4820 4823 4826 4829 4832 4835 4838 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 4841 4844 4847 4850 4853 4856 4859 4862 4865 4868 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 4871 4874 4877 4880 4883 4886 4889 4892 4895 4898 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 4901 4904 4907 4910 4913 4916 4919 4922 4925 4928 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 4931 4934 4937 4940 4943 4946 4949 4952 4955 4958 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 4961 4964 4967 4970 4973 4976 4979 4982 4985 4988 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 4991 4994 4997 5000 5003 5006 5009 5012 5015 5018 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5021 5024 5027 5030 5033 5036 5039 5042 5045 5048 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5051 5054 5057 5060 5063 5066 5069 5072 5075 5078 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 5081 5084 5087 5090 5093 5096 5099 5102 5105 5108 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 5111 5114 5117 5120 5123 5126 5129 5132 5135 5138 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 5141 5144 5147 5150 5153 5156 5159 5162 5165 5168 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 5171 5174 5177 5180 5183 5186 5189 5192 5195 5198 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 5201 5204 5207 5210 5213 5216 5219 5222 5225 5228 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 5231 5234 5237 5240 5243 5246 5249 5252 5255 5258 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 5261 5264 5267 5270 5273 5276 5279 5282 5285 5288 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 5291 5294 5297 5300 5303 5306 5309 5312 5315 5318 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 5321 5324 5327 5330 5333 5336 5339 5342 5345 5348 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 5351 5354 5357 5360 5363 5366 5369 5372 5375 5378 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 5381 5384 5387 5390 5393 5396 5399 5402 5405 5408 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 5411 5414 5417 5420 5423 5426 5429 5432 5435 5438 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 5441 5444 5447 5450 5453 5456 5459 5462 5465 5468 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 5471 5474 5477 5480 5483 5486 5489 5492 5495 5498 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 5501 5504 5507 5510 5513 5516 5519 5522 5525 5528 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 5531 5534 5537 5540 5543 5546 5549 5552 5555 5558 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 5561 5564 5567 5570 5573 5576 5579 5582 5585 5588 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 5591 5594 5597 5600 5603 5606 5609 5612 5615 5618 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 5621 5624 5627 5630 5633 5636 5639 5642 5645 5648 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 5651 5654 5657 5660 5663 5666 5669 5672 5675 5678 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 5681 5684 5687 5690 5693 5696 5699 5702 5705 5708 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 5711 5714 5717 5720 5723 5726 5729 5732 5735 5738 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 5741 5744 5747 5750 5753 5756 5759 5762 5765 5768 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 5771 5774 5777 5780 5783 5786 5789 5792 5795 5798 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 5801 5804 5807 5810 5813 5816 5819 5822 5825 5828 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 5831 5834 5837 5840 5843 5846 5849 5852 5855 5858 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 5861 5864 5867 5870 5873 5876 5879 5882 5885 5888 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 5891 5894 5897 5900 5903 5906 5909 5912 5915 5918 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 5921 5924 5927 5930 5933 5936 5939 5942 5945 5948 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 5951 5954 5957 5960 5963 5966 5969 5972 5975 5978 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 5981 5984 5987 5990 5993 5996 5999 6002 6005 6008 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 6011 6014 6017 6020 6023 6026 6029 6032 6035 6038 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 6041 6044 6047 6050 6053 6056 6059 6062 6065 6068 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 6071 6074 6077 6080 6083 6086 6089 6092 6095 6098 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 6101 6104 6107 6110 6113 6116 6119 6122 6125 6128 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 6131 6134 6137 6140 6143 6146 6149 6152 6155 6158 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 6161 6164 6167 6170 6173 6176 6179 6182 6185 6188 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 6191 6194 6197 6200 6203 6206 6209 6212 6215 6218 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 6221 6224 6227 6230 6233 6236 6239 6242 6245 6248 2080 atoms in group subset_O(H2O) group subset_O(H2O) id 6251 6254 6257 6260 6263 6266 6269 6272 6275 6278 2090 atoms in group subset_O(H2O) group subset_O(H2O) id 6281 6284 6287 6290 6293 6296 6299 6302 6305 6308 2100 atoms in group subset_O(H2O) group subset_O(H2O) id 6311 6314 6317 6320 6323 6326 6329 6332 6335 6338 2110 atoms in group subset_O(H2O) group subset_O(H2O) id 6341 6344 6347 6350 6353 6356 6359 6362 6365 6368 2120 atoms in group subset_O(H2O) group subset_O(H2O) id 6371 6374 6377 6380 6383 6386 6389 6392 6395 6398 2130 atoms in group subset_O(H2O) group subset_O(H2O) id 6401 6404 6407 6410 6413 6416 6419 6422 6425 6428 2140 atoms in group subset_O(H2O) group subset_O(H2O) id 6431 6434 6437 6440 6443 6446 6449 6452 6455 6458 2150 atoms in group subset_O(H2O) group subset_O(H2O) id 6461 2151 atoms in group subset_O(H2O) group subset_H(H2O) id 12 13 15 16 18 19 21 22 24 25 10 atoms in group subset_H(H2O) group subset_H(H2O) id 27 28 30 31 33 34 36 37 39 40 20 atoms in group subset_H(H2O) group subset_H(H2O) id 42 43 45 46 48 49 51 52 54 55 30 atoms in group subset_H(H2O) group subset_H(H2O) id 57 58 60 61 63 64 66 67 69 70 40 atoms in group subset_H(H2O) group subset_H(H2O) id 72 73 75 76 78 79 81 82 84 85 50 atoms in group subset_H(H2O) group subset_H(H2O) id 87 88 90 91 93 94 96 97 99 100 60 atoms in group subset_H(H2O) group subset_H(H2O) id 102 103 105 106 108 109 111 112 114 115 70 atoms in group subset_H(H2O) group subset_H(H2O) id 117 118 120 121 123 124 126 127 129 130 80 atoms in group subset_H(H2O) group subset_H(H2O) id 132 133 135 136 138 139 141 142 144 145 90 atoms in group subset_H(H2O) group subset_H(H2O) id 147 148 150 151 153 154 156 157 159 160 100 atoms in group subset_H(H2O) group subset_H(H2O) id 162 163 165 166 168 169 171 172 174 175 110 atoms in group subset_H(H2O) group subset_H(H2O) id 177 178 180 181 183 184 186 187 189 190 120 atoms in group subset_H(H2O) group subset_H(H2O) id 192 193 195 196 198 199 201 202 204 205 130 atoms in group subset_H(H2O) group subset_H(H2O) id 207 208 210 211 213 214 216 217 219 220 140 atoms in group subset_H(H2O) group subset_H(H2O) id 222 223 225 226 228 229 231 232 234 235 150 atoms in group subset_H(H2O) group subset_H(H2O) id 237 238 240 241 243 244 246 247 249 250 160 atoms in group subset_H(H2O) group subset_H(H2O) id 252 253 255 256 258 259 261 262 264 265 170 atoms in group subset_H(H2O) group subset_H(H2O) id 267 268 270 271 273 274 276 277 279 280 180 atoms in group subset_H(H2O) group subset_H(H2O) id 282 283 285 286 288 289 291 292 294 295 190 atoms in group subset_H(H2O) group subset_H(H2O) id 297 298 300 301 303 304 306 307 309 310 200 atoms in group subset_H(H2O) group subset_H(H2O) id 312 313 315 316 318 319 321 322 324 325 210 atoms in group subset_H(H2O) group subset_H(H2O) id 327 328 330 331 333 334 336 337 339 340 220 atoms in group subset_H(H2O) group subset_H(H2O) id 342 343 345 346 348 349 351 352 354 355 230 atoms in group subset_H(H2O) group subset_H(H2O) id 357 358 360 361 363 364 366 367 369 370 240 atoms in group subset_H(H2O) group subset_H(H2O) id 372 373 375 376 378 379 381 382 384 385 250 atoms in group subset_H(H2O) group subset_H(H2O) id 387 388 390 391 393 394 396 397 399 400 260 atoms in group subset_H(H2O) group subset_H(H2O) id 402 403 405 406 408 409 411 412 414 415 270 atoms in group subset_H(H2O) group subset_H(H2O) id 417 418 420 421 423 424 426 427 429 430 280 atoms in group subset_H(H2O) group subset_H(H2O) id 432 433 435 436 438 439 441 442 444 445 290 atoms in group subset_H(H2O) group subset_H(H2O) id 447 448 450 451 453 454 456 457 459 460 300 atoms in group subset_H(H2O) group subset_H(H2O) id 462 463 465 466 468 469 471 472 474 475 310 atoms in group subset_H(H2O) group subset_H(H2O) id 477 478 480 481 483 484 486 487 489 490 320 atoms in group subset_H(H2O) group subset_H(H2O) id 492 493 495 496 498 499 501 502 504 505 330 atoms in group subset_H(H2O) group subset_H(H2O) id 507 508 510 511 513 514 516 517 519 520 340 atoms in group subset_H(H2O) group subset_H(H2O) id 522 523 525 526 528 529 531 532 534 535 350 atoms in group subset_H(H2O) group subset_H(H2O) id 537 538 540 541 543 544 546 547 549 550 360 atoms in group subset_H(H2O) group subset_H(H2O) id 552 553 555 556 558 559 561 562 564 565 370 atoms in group subset_H(H2O) group subset_H(H2O) id 567 568 570 571 573 574 576 577 579 580 380 atoms in group subset_H(H2O) group subset_H(H2O) id 582 583 585 586 588 589 591 592 594 595 390 atoms in group subset_H(H2O) group subset_H(H2O) id 597 598 600 601 603 604 606 607 609 610 400 atoms in group subset_H(H2O) group subset_H(H2O) id 612 613 615 616 618 619 621 622 624 625 410 atoms in group subset_H(H2O) group subset_H(H2O) id 627 628 630 631 633 634 636 637 639 640 420 atoms in group subset_H(H2O) group subset_H(H2O) id 642 643 645 646 648 649 651 652 654 655 430 atoms in group subset_H(H2O) group subset_H(H2O) id 657 658 660 661 663 664 666 667 669 670 440 atoms in group subset_H(H2O) group subset_H(H2O) id 672 673 675 676 678 679 681 682 684 685 450 atoms in group subset_H(H2O) group subset_H(H2O) id 687 688 690 691 693 694 696 697 699 700 460 atoms in group subset_H(H2O) group subset_H(H2O) id 702 703 705 706 708 709 711 712 714 715 470 atoms in group subset_H(H2O) group subset_H(H2O) id 717 718 720 721 723 724 726 727 729 730 480 atoms in group subset_H(H2O) group subset_H(H2O) id 732 733 735 736 738 739 741 742 744 745 490 atoms in group subset_H(H2O) group subset_H(H2O) id 747 748 750 751 753 754 756 757 759 760 500 atoms in group subset_H(H2O) group subset_H(H2O) id 762 763 765 766 768 769 771 772 774 775 510 atoms in group subset_H(H2O) group subset_H(H2O) id 777 778 780 781 783 784 786 787 789 790 520 atoms in group subset_H(H2O) group subset_H(H2O) id 792 793 795 796 798 799 801 802 804 805 530 atoms in group subset_H(H2O) group subset_H(H2O) id 807 808 810 811 813 814 816 817 819 820 540 atoms in group subset_H(H2O) group subset_H(H2O) id 822 823 825 826 828 829 831 832 834 835 550 atoms in group subset_H(H2O) group subset_H(H2O) id 837 838 840 841 843 844 846 847 849 850 560 atoms in group subset_H(H2O) group subset_H(H2O) id 852 853 855 856 858 859 861 862 864 865 570 atoms in group subset_H(H2O) group subset_H(H2O) id 867 868 870 871 873 874 876 877 879 880 580 atoms in group subset_H(H2O) group subset_H(H2O) id 882 883 885 886 888 889 891 892 894 895 590 atoms in group subset_H(H2O) group subset_H(H2O) id 897 898 900 901 903 904 906 907 909 910 600 atoms in group subset_H(H2O) group subset_H(H2O) id 912 913 915 916 918 919 921 922 924 925 610 atoms in group subset_H(H2O) group subset_H(H2O) id 927 928 930 931 933 934 936 937 939 940 620 atoms in group subset_H(H2O) group subset_H(H2O) id 942 943 945 946 948 949 951 952 954 955 630 atoms in group subset_H(H2O) group subset_H(H2O) id 957 958 960 961 963 964 966 967 969 970 640 atoms in group subset_H(H2O) group subset_H(H2O) id 972 973 975 976 978 979 981 982 984 985 650 atoms in group subset_H(H2O) group subset_H(H2O) id 987 988 990 991 993 994 996 997 999 1000 660 atoms in group subset_H(H2O) group subset_H(H2O) id 1002 1003 1005 1006 1008 1009 1011 1012 1014 1015 670 atoms in group subset_H(H2O) group subset_H(H2O) id 1017 1018 1020 1021 1023 1024 1026 1027 1029 1030 680 atoms in group subset_H(H2O) group subset_H(H2O) id 1032 1033 1035 1036 1038 1039 1041 1042 1044 1045 690 atoms in group subset_H(H2O) group subset_H(H2O) id 1047 1048 1050 1051 1053 1054 1056 1057 1059 1060 700 atoms in group subset_H(H2O) group subset_H(H2O) id 1062 1063 1065 1066 1068 1069 1071 1072 1074 1075 710 atoms in group subset_H(H2O) group subset_H(H2O) id 1077 1078 1080 1081 1083 1084 1086 1087 1089 1090 720 atoms in group subset_H(H2O) group subset_H(H2O) id 1092 1093 1095 1096 1098 1099 1101 1102 1104 1105 730 atoms in group subset_H(H2O) group subset_H(H2O) id 1107 1108 1110 1111 1113 1114 1116 1117 1119 1120 740 atoms in group subset_H(H2O) group subset_H(H2O) id 1122 1123 1125 1126 1128 1129 1131 1132 1134 1135 750 atoms in group subset_H(H2O) group subset_H(H2O) id 1137 1138 1140 1141 1143 1144 1146 1147 1149 1150 760 atoms in group subset_H(H2O) group subset_H(H2O) id 1152 1153 1155 1156 1158 1159 1161 1162 1164 1165 770 atoms in group subset_H(H2O) group subset_H(H2O) id 1167 1168 1170 1171 1173 1174 1176 1177 1179 1180 780 atoms in group subset_H(H2O) group subset_H(H2O) id 1182 1183 1185 1186 1188 1189 1191 1192 1194 1195 790 atoms in group subset_H(H2O) group subset_H(H2O) id 1197 1198 1200 1201 1203 1204 1206 1207 1209 1210 800 atoms in group subset_H(H2O) group subset_H(H2O) id 1212 1213 1215 1216 1218 1219 1221 1222 1224 1225 810 atoms in group subset_H(H2O) group subset_H(H2O) id 1227 1228 1230 1231 1233 1234 1236 1237 1239 1240 820 atoms in group subset_H(H2O) group subset_H(H2O) id 1242 1243 1245 1246 1248 1249 1251 1252 1254 1255 830 atoms in group subset_H(H2O) group subset_H(H2O) id 1257 1258 1260 1261 1263 1264 1266 1267 1269 1270 840 atoms in group subset_H(H2O) group subset_H(H2O) id 1272 1273 1275 1276 1278 1279 1281 1282 1284 1285 850 atoms in group subset_H(H2O) group subset_H(H2O) id 1287 1288 1290 1291 1293 1294 1296 1297 1299 1300 860 atoms in group subset_H(H2O) group subset_H(H2O) id 1302 1303 1305 1306 1308 1309 1311 1312 1314 1315 870 atoms in group subset_H(H2O) group subset_H(H2O) id 1317 1318 1320 1321 1323 1324 1326 1327 1329 1330 880 atoms in group subset_H(H2O) group subset_H(H2O) id 1332 1333 1335 1336 1338 1339 1341 1342 1344 1345 890 atoms in group subset_H(H2O) group subset_H(H2O) id 1347 1348 1350 1351 1353 1354 1356 1357 1359 1360 900 atoms in group subset_H(H2O) group subset_H(H2O) id 1362 1363 1365 1366 1368 1369 1371 1372 1374 1375 910 atoms in group subset_H(H2O) group subset_H(H2O) id 1377 1378 1380 1381 1383 1384 1386 1387 1389 1390 920 atoms in group subset_H(H2O) group subset_H(H2O) id 1392 1393 1395 1396 1398 1399 1401 1402 1404 1405 930 atoms in group subset_H(H2O) group subset_H(H2O) id 1407 1408 1410 1411 1413 1414 1416 1417 1419 1420 940 atoms in group subset_H(H2O) group subset_H(H2O) id 1422 1423 1425 1426 1428 1429 1431 1432 1434 1435 950 atoms in group subset_H(H2O) group subset_H(H2O) id 1437 1438 1440 1441 1443 1444 1446 1447 1449 1450 960 atoms in group subset_H(H2O) group subset_H(H2O) id 1452 1453 1455 1456 1458 1459 1461 1462 1464 1465 970 atoms in group subset_H(H2O) group subset_H(H2O) id 1467 1468 1470 1471 1473 1474 1476 1477 1479 1480 980 atoms in group subset_H(H2O) group subset_H(H2O) id 1482 1483 1485 1486 1488 1489 1491 1492 1494 1495 990 atoms in group subset_H(H2O) group subset_H(H2O) id 1497 1498 1500 1501 1503 1504 1506 1507 1509 1510 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 1512 1513 1515 1516 1518 1519 1521 1522 1524 1525 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 1527 1528 1530 1531 1533 1534 1536 1537 1539 1540 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 1542 1543 1545 1546 1548 1549 1551 1552 1554 1555 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 1557 1558 1560 1561 1563 1564 1566 1567 1569 1570 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 1572 1573 1575 1576 1578 1579 1581 1582 1584 1585 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 1587 1588 1590 1591 1593 1594 1596 1597 1599 1600 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 1602 1603 1605 1606 1608 1609 1611 1612 1614 1615 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 1617 1618 1620 1621 1623 1624 1626 1627 1629 1630 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 1632 1633 1635 1636 1638 1639 1641 1642 1644 1645 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 1647 1648 1650 1651 1653 1654 1656 1657 1659 1660 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 1662 1663 1665 1666 1668 1669 1671 1672 1674 1675 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 1677 1678 1680 1681 1683 1684 1686 1687 1689 1690 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 1692 1693 1695 1696 1698 1699 1701 1702 1704 1705 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 1707 1708 1710 1711 1713 1714 1716 1717 1719 1720 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 1722 1723 1725 1726 1728 1729 1731 1732 1734 1735 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 1737 1738 1740 1741 1743 1744 1746 1747 1749 1750 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 1752 1753 1755 1756 1758 1759 1761 1762 1764 1765 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 1767 1768 1770 1771 1773 1774 1776 1777 1779 1780 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 1782 1783 1785 1786 1788 1789 1791 1792 1794 1795 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 1797 1798 1800 1801 1803 1804 1806 1807 1809 1810 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 1812 1813 1815 1816 1818 1819 1821 1822 1824 1825 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 1827 1828 1830 1831 1833 1834 1836 1837 1839 1840 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 1842 1843 1845 1846 1848 1849 1851 1852 1854 1855 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 1857 1858 1860 1861 1863 1864 1866 1867 1869 1870 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 1872 1873 1875 1876 1878 1879 1881 1882 1884 1885 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 1887 1888 1890 1891 1893 1894 1896 1897 1899 1900 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 1902 1903 1905 1906 1908 1909 1911 1912 1914 1915 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 1917 1918 1920 1921 1923 1924 1926 1927 1929 1930 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 1932 1933 1935 1936 1938 1939 1941 1942 1944 1945 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 1947 1948 1950 1951 1953 1954 1956 1957 1959 1960 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 1962 1963 1965 1966 1968 1969 1971 1972 1974 1975 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 1977 1978 1980 1981 1983 1984 1986 1987 1989 1990 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 1992 1993 1995 1996 1998 1999 2001 2002 2004 2005 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 2007 2008 2010 2011 2013 2014 2016 2017 2019 2020 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 2022 2023 2025 2026 2028 2029 2031 2032 2034 2035 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 2037 2038 2040 2041 2043 2044 2046 2047 2049 2050 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 2052 2053 2055 2056 2058 2059 2061 2062 2064 2065 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 2067 2068 2070 2071 2073 2074 2076 2077 2079 2080 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 2082 2083 2085 2086 2088 2089 2091 2092 2094 2095 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 2097 2098 2100 2101 2103 2104 2106 2107 2109 2110 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 2112 2113 2115 2116 2118 2119 2121 2122 2124 2125 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 2127 2128 2130 2131 2133 2134 2136 2137 2139 2140 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 2142 2143 2145 2146 2148 2149 2151 2152 2154 2155 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 2157 2158 2160 2161 2163 2164 2166 2167 2169 2170 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 2172 2173 2175 2176 2178 2179 2181 2182 2184 2185 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 2187 2188 2190 2191 2193 2194 2196 2197 2199 2200 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 2202 2203 2205 2206 2208 2209 2211 2212 2214 2215 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 2217 2218 2220 2221 2223 2224 2226 2227 2229 2230 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 2232 2233 2235 2236 2238 2239 2241 2242 2244 2245 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 2247 2248 2250 2251 2253 2254 2256 2257 2259 2260 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 2262 2263 2265 2266 2268 2269 2271 2272 2274 2275 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 2277 2278 2280 2281 2283 2284 2286 2287 2289 2290 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 2292 2293 2295 2296 2298 2299 2301 2302 2304 2305 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 2307 2308 2310 2311 2313 2314 2316 2317 2319 2320 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 2322 2323 2325 2326 2328 2329 2331 2332 2334 2335 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 2337 2338 2340 2341 2343 2344 2346 2347 2349 2350 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 2352 2353 2355 2356 2358 2359 2361 2362 2364 2365 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 2367 2368 2370 2371 2373 2374 2376 2377 2379 2380 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 2382 2383 2385 2386 2388 2389 2391 2392 2394 2395 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 2397 2398 2400 2401 2403 2404 2406 2407 2409 2410 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 2412 2413 2415 2416 2418 2419 2421 2422 2424 2425 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 2427 2428 2430 2431 2433 2434 2436 2437 2439 2440 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 2442 2443 2445 2446 2448 2449 2451 2452 2454 2455 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 2457 2458 2460 2461 2463 2464 2466 2467 2469 2470 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 2472 2473 2475 2476 2478 2479 2481 2482 2484 2485 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 2487 2488 2490 2491 2493 2494 2496 2497 2499 2500 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 2502 2503 2505 2506 2508 2509 2511 2512 2514 2515 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 2517 2518 2520 2521 2523 2524 2526 2527 2529 2530 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 2532 2533 2535 2536 2538 2539 2541 2542 2544 2545 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 2547 2548 2550 2551 2553 2554 2556 2557 2559 2560 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 2562 2563 2565 2566 2568 2569 2571 2572 2574 2575 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 2577 2578 2580 2581 2583 2584 2586 2587 2589 2590 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 2592 2593 2595 2596 2598 2599 2601 2602 2604 2605 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 2607 2608 2610 2611 2613 2614 2616 2617 2619 2620 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 2622 2623 2625 2626 2628 2629 2631 2632 2634 2635 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 2637 2638 2640 2641 2643 2644 2646 2647 2649 2650 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 2652 2653 2655 2656 2658 2659 2661 2662 2664 2665 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 2667 2668 2670 2671 2673 2674 2676 2677 2679 2680 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 2682 2683 2685 2686 2688 2689 2691 2692 2694 2695 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 2697 2698 2700 2701 2703 2704 2706 2707 2709 2710 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 2712 2713 2715 2716 2718 2719 2721 2722 2724 2725 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 2727 2728 2730 2731 2733 2734 2736 2737 2739 2740 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 2742 2743 2745 2746 2748 2749 2751 2752 2754 2755 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 2757 2758 2760 2761 2763 2764 2766 2767 2769 2770 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 2772 2773 2775 2776 2778 2779 2781 2782 2784 2785 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 2787 2788 2790 2791 2793 2794 2796 2797 2799 2800 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 2802 2803 2805 2806 2808 2809 2811 2812 2814 2815 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 2817 2818 2820 2821 2823 2824 2826 2827 2829 2830 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 2832 2833 2835 2836 2838 2839 2841 2842 2844 2845 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 2847 2848 2850 2851 2853 2854 2856 2857 2859 2860 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 2862 2863 2865 2866 2868 2869 2871 2872 2874 2875 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 2877 2878 2880 2881 2883 2884 2886 2887 2889 2890 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 2892 2893 2895 2896 2898 2899 2901 2902 2904 2905 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 2907 2908 2910 2911 2913 2914 2916 2917 2919 2920 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 2922 2923 2925 2926 2928 2929 2931 2932 2934 2935 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 2937 2938 2940 2941 2943 2944 2946 2947 2949 2950 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 2952 2953 2955 2956 2958 2959 2961 2962 2964 2965 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 2967 2968 2970 2971 2973 2974 2976 2977 2979 2980 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 2982 2983 2985 2986 2988 2989 2991 2992 2994 2995 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 2997 2998 3000 3001 3003 3004 3006 3007 3009 3010 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 3012 3013 3015 3016 3018 3019 3021 3022 3024 3025 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 3027 3028 3030 3031 3033 3034 3036 3037 3039 3040 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 3042 3043 3045 3046 3048 3049 3051 3052 3054 3055 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 3057 3058 3060 3061 3063 3064 3066 3067 3069 3070 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 3072 3073 3075 3076 3078 3079 3081 3082 3084 3085 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 3087 3088 3090 3091 3093 3094 3096 3097 3099 3100 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 3102 3103 3105 3106 3108 3109 3111 3112 3114 3115 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 3117 3118 3120 3121 3123 3124 3126 3127 3129 3130 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 3132 3133 3135 3136 3138 3139 3141 3142 3144 3145 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 3147 3148 3150 3151 3153 3154 3156 3157 3159 3160 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 3162 3163 3165 3166 3168 3169 3171 3172 3174 3175 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 3177 3178 3180 3181 3183 3184 3186 3187 3189 3190 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 3192 3193 3195 3196 3198 3199 3201 3202 3204 3205 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 3207 3208 3210 3211 3213 3214 3216 3217 3219 3220 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 3222 3223 3225 3226 3228 3229 3231 3232 3234 3235 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 3237 3238 3240 3241 3243 3244 3246 3247 3249 3250 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 3252 3253 3255 3256 3258 3259 3261 3262 3264 3265 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 3267 3268 3270 3271 3273 3274 3276 3277 3279 3280 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 3282 3283 3285 3286 3288 3289 3291 3292 3294 3295 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 3297 3298 3300 3301 3303 3304 3306 3307 3309 3310 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 3312 3313 3315 3316 3318 3319 3321 3322 3324 3325 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 3327 3328 3330 3331 3333 3334 3336 3337 3339 3340 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 3342 3343 3345 3346 3348 3349 3351 3352 3354 3355 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 3357 3358 3360 3361 3363 3364 3366 3367 3369 3370 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 3372 3373 3375 3376 3378 3379 3381 3382 3384 3385 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 3387 3388 3390 3391 3393 3394 3396 3397 3399 3400 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 3402 3403 3405 3406 3408 3409 3411 3412 3414 3415 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 3417 3418 3420 3421 3423 3424 3426 3427 3429 3430 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 3432 3433 3435 3436 3438 3439 3441 3442 3444 3445 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 3447 3448 3450 3451 3453 3454 3456 3457 3459 3460 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 3462 3463 3465 3466 3468 3469 3471 3472 3474 3475 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 3477 3478 3480 3481 3483 3484 3486 3487 3489 3490 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 3492 3493 3495 3496 3498 3499 3501 3502 3504 3505 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 3507 3508 3510 3511 3513 3514 3516 3517 3519 3520 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 3522 3523 3525 3526 3528 3529 3531 3532 3534 3535 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 3537 3538 3540 3541 3543 3544 3546 3547 3549 3550 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 3552 3553 3555 3556 3558 3559 3561 3562 3564 3565 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 3567 3568 3570 3571 3573 3574 3576 3577 3579 3580 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 3582 3583 3585 3586 3588 3589 3591 3592 3594 3595 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 3597 3598 3600 3601 3603 3604 3606 3607 3609 3610 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 3612 3613 3615 3616 3618 3619 3621 3622 3624 3625 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 3627 3628 3630 3631 3633 3634 3636 3637 3639 3640 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 3642 3643 3645 3646 3648 3649 3651 3652 3654 3655 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 3657 3658 3660 3661 3663 3664 3666 3667 3669 3670 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 3672 3673 3675 3676 3678 3679 3681 3682 3684 3685 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 3687 3688 3690 3691 3693 3694 3696 3697 3699 3700 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 3702 3703 3705 3706 3708 3709 3711 3712 3714 3715 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 3717 3718 3720 3721 3723 3724 3726 3727 3729 3730 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 3732 3733 3735 3736 3738 3739 3741 3742 3744 3745 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 3747 3748 3750 3751 3753 3754 3756 3757 3759 3760 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 3762 3763 3765 3766 3768 3769 3771 3772 3774 3775 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 3777 3778 3780 3781 3783 3784 3786 3787 3789 3790 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 3792 3793 3795 3796 3798 3799 3801 3802 3804 3805 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 3807 3808 3810 3811 3813 3814 3816 3817 3819 3820 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 3822 3823 3825 3826 3828 3829 3831 3832 3834 3835 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 3837 3838 3840 3841 3843 3844 3846 3847 3849 3850 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 3852 3853 3855 3856 3858 3859 3861 3862 3864 3865 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 3867 3868 3870 3871 3873 3874 3876 3877 3879 3880 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 3882 3883 3885 3886 3888 3889 3891 3892 3894 3895 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 3897 3898 3900 3901 3903 3904 3906 3907 3909 3910 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 3912 3913 3915 3916 3918 3919 3921 3922 3924 3925 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 3927 3928 3930 3931 3933 3934 3936 3937 3939 3940 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 3942 3943 3945 3946 3948 3949 3951 3952 3954 3955 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 3957 3958 3960 3961 3963 3964 3966 3967 3969 3970 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 3972 3973 3975 3976 3978 3979 3981 3982 3984 3985 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 3987 3988 3990 3991 3993 3994 3996 3997 3999 4000 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 4002 4003 4005 4006 4008 4009 4011 4012 4014 4015 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 4017 4018 4020 4021 4023 4024 4026 4027 4029 4030 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 4032 4033 4035 4036 4038 4039 4041 4042 4044 4045 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 4047 4048 4050 4051 4053 4054 4056 4057 4059 4060 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 4062 4063 4065 4066 4068 4069 4071 4072 4074 4075 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 4077 4078 4080 4081 4083 4084 4086 4087 4089 4090 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 4092 4093 4095 4096 4098 4099 4101 4102 4104 4105 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 4107 4108 4110 4111 4113 4114 4116 4117 4119 4120 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 4122 4123 4125 4126 4128 4129 4131 4132 4134 4135 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 4137 4138 4140 4141 4143 4144 4146 4147 4149 4150 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 4152 4153 4155 4156 4158 4159 4161 4162 4164 4165 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 4167 4168 4170 4171 4173 4174 4176 4177 4179 4180 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 4182 4183 4185 4186 4188 4189 4191 4192 4194 4195 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 4197 4198 4200 4201 4203 4204 4206 4207 4209 4210 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 4212 4213 4215 4216 4218 4219 4221 4222 4224 4225 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 4227 4228 4230 4231 4233 4234 4236 4237 4239 4240 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 4242 4243 4245 4246 4248 4249 4251 4252 4254 4255 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 4257 4258 4260 4261 4263 4264 4266 4267 4269 4270 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 4272 4273 4275 4276 4278 4279 4281 4282 4284 4285 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 4287 4288 4290 4291 4293 4294 4296 4297 4299 4300 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 4302 4303 4305 4306 4308 4309 4311 4312 4314 4315 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 4317 4318 4320 4321 4323 4324 4326 4327 4329 4330 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 4332 4333 4335 4336 4338 4339 4341 4342 4344 4345 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 4347 4348 4350 4351 4353 4354 4356 4357 4359 4360 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 4362 4363 4365 4366 4368 4369 4371 4372 4374 4375 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 4377 4378 4380 4381 4383 4384 4386 4387 4389 4390 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 4392 4393 4395 4396 4398 4399 4401 4402 4404 4405 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 4407 4408 4410 4411 4413 4414 4416 4417 4419 4420 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 4422 4423 4425 4426 4428 4429 4431 4432 4434 4435 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 4437 4438 4440 4441 4443 4444 4446 4447 4449 4450 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 4452 4453 4455 4456 4458 4459 4461 4462 4464 4465 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 4467 4468 4470 4471 4473 4474 4476 4477 4479 4480 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 4482 4483 4485 4486 4488 4489 4491 4492 4494 4495 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 4497 4498 4500 4501 4503 4504 4506 4507 4509 4510 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 4512 4513 4515 4516 4518 4519 4521 4522 4524 4525 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 4527 4528 4530 4531 4533 4534 4536 4537 4539 4540 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 4542 4543 4545 4546 4548 4549 4551 4552 4554 4555 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 4557 4558 4560 4561 4563 4564 4566 4567 4569 4570 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 4572 4573 4575 4576 4578 4579 4581 4582 4584 4585 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 4587 4588 4590 4591 4593 4594 4596 4597 4599 4600 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 4602 4603 4605 4606 4608 4609 4611 4612 4614 4615 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 4617 4618 4620 4621 4623 4624 4626 4627 4629 4630 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 4632 4633 4635 4636 4638 4639 4641 4642 4644 4645 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 4647 4648 4650 4651 4653 4654 4656 4657 4659 4660 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 4662 4663 4665 4666 4668 4669 4671 4672 4674 4675 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 4677 4678 4680 4681 4683 4684 4686 4687 4689 4690 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 4692 4693 4695 4696 4698 4699 4701 4702 4704 4705 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 4707 4708 4710 4711 4713 4714 4716 4717 4719 4720 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 4722 4723 4725 4726 4728 4729 4731 4732 4734 4735 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 4737 4738 4740 4741 4743 4744 4746 4747 4749 4750 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 4752 4753 4755 4756 4758 4759 4761 4762 4764 4765 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 4767 4768 4770 4771 4773 4774 4776 4777 4779 4780 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 4782 4783 4785 4786 4788 4789 4791 4792 4794 4795 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 4797 4798 4800 4801 4803 4804 4806 4807 4809 4810 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 4812 4813 4815 4816 4818 4819 4821 4822 4824 4825 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 4827 4828 4830 4831 4833 4834 4836 4837 4839 4840 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 4842 4843 4845 4846 4848 4849 4851 4852 4854 4855 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 4857 4858 4860 4861 4863 4864 4866 4867 4869 4870 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 4872 4873 4875 4876 4878 4879 4881 4882 4884 4885 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 4887 4888 4890 4891 4893 4894 4896 4897 4899 4900 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 4902 4903 4905 4906 4908 4909 4911 4912 4914 4915 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 4917 4918 4920 4921 4923 4924 4926 4927 4929 4930 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 4932 4933 4935 4936 4938 4939 4941 4942 4944 4945 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 4947 4948 4950 4951 4953 4954 4956 4957 4959 4960 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 4962 4963 4965 4966 4968 4969 4971 4972 4974 4975 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 4977 4978 4980 4981 4983 4984 4986 4987 4989 4990 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 4992 4993 4995 4996 4998 4999 5001 5002 5004 5005 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 5007 5008 5010 5011 5013 5014 5016 5017 5019 5020 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 5022 5023 5025 5026 5028 5029 5031 5032 5034 5035 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 5037 5038 5040 5041 5043 5044 5046 5047 5049 5050 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 5052 5053 5055 5056 5058 5059 5061 5062 5064 5065 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 5067 5068 5070 5071 5073 5074 5076 5077 5079 5080 3380 atoms in group subset_H(H2O) group subset_H(H2O) id 5082 5083 5085 5086 5088 5089 5091 5092 5094 5095 3390 atoms in group subset_H(H2O) group subset_H(H2O) id 5097 5098 5100 5101 5103 5104 5106 5107 5109 5110 3400 atoms in group subset_H(H2O) group subset_H(H2O) id 5112 5113 5115 5116 5118 5119 5121 5122 5124 5125 3410 atoms in group subset_H(H2O) group subset_H(H2O) id 5127 5128 5130 5131 5133 5134 5136 5137 5139 5140 3420 atoms in group subset_H(H2O) group subset_H(H2O) id 5142 5143 5145 5146 5148 5149 5151 5152 5154 5155 3430 atoms in group subset_H(H2O) group subset_H(H2O) id 5157 5158 5160 5161 5163 5164 5166 5167 5169 5170 3440 atoms in group subset_H(H2O) group subset_H(H2O) id 5172 5173 5175 5176 5178 5179 5181 5182 5184 5185 3450 atoms in group subset_H(H2O) group subset_H(H2O) id 5187 5188 5190 5191 5193 5194 5196 5197 5199 5200 3460 atoms in group subset_H(H2O) group subset_H(H2O) id 5202 5203 5205 5206 5208 5209 5211 5212 5214 5215 3470 atoms in group subset_H(H2O) group subset_H(H2O) id 5217 5218 5220 5221 5223 5224 5226 5227 5229 5230 3480 atoms in group subset_H(H2O) group subset_H(H2O) id 5232 5233 5235 5236 5238 5239 5241 5242 5244 5245 3490 atoms in group subset_H(H2O) group subset_H(H2O) id 5247 5248 5250 5251 5253 5254 5256 5257 5259 5260 3500 atoms in group subset_H(H2O) group subset_H(H2O) id 5262 5263 5265 5266 5268 5269 5271 5272 5274 5275 3510 atoms in group subset_H(H2O) group subset_H(H2O) id 5277 5278 5280 5281 5283 5284 5286 5287 5289 5290 3520 atoms in group subset_H(H2O) group subset_H(H2O) id 5292 5293 5295 5296 5298 5299 5301 5302 5304 5305 3530 atoms in group subset_H(H2O) group subset_H(H2O) id 5307 5308 5310 5311 5313 5314 5316 5317 5319 5320 3540 atoms in group subset_H(H2O) group subset_H(H2O) id 5322 5323 5325 5326 5328 5329 5331 5332 5334 5335 3550 atoms in group subset_H(H2O) group subset_H(H2O) id 5337 5338 5340 5341 5343 5344 5346 5347 5349 5350 3560 atoms in group subset_H(H2O) group subset_H(H2O) id 5352 5353 5355 5356 5358 5359 5361 5362 5364 5365 3570 atoms in group subset_H(H2O) group subset_H(H2O) id 5367 5368 5370 5371 5373 5374 5376 5377 5379 5380 3580 atoms in group subset_H(H2O) group subset_H(H2O) id 5382 5383 5385 5386 5388 5389 5391 5392 5394 5395 3590 atoms in group subset_H(H2O) group subset_H(H2O) id 5397 5398 5400 5401 5403 5404 5406 5407 5409 5410 3600 atoms in group subset_H(H2O) group subset_H(H2O) id 5412 5413 5415 5416 5418 5419 5421 5422 5424 5425 3610 atoms in group subset_H(H2O) group subset_H(H2O) id 5427 5428 5430 5431 5433 5434 5436 5437 5439 5440 3620 atoms in group subset_H(H2O) group subset_H(H2O) id 5442 5443 5445 5446 5448 5449 5451 5452 5454 5455 3630 atoms in group subset_H(H2O) group subset_H(H2O) id 5457 5458 5460 5461 5463 5464 5466 5467 5469 5470 3640 atoms in group subset_H(H2O) group subset_H(H2O) id 5472 5473 5475 5476 5478 5479 5481 5482 5484 5485 3650 atoms in group subset_H(H2O) group subset_H(H2O) id 5487 5488 5490 5491 5493 5494 5496 5497 5499 5500 3660 atoms in group subset_H(H2O) group subset_H(H2O) id 5502 5503 5505 5506 5508 5509 5511 5512 5514 5515 3670 atoms in group subset_H(H2O) group subset_H(H2O) id 5517 5518 5520 5521 5523 5524 5526 5527 5529 5530 3680 atoms in group subset_H(H2O) group subset_H(H2O) id 5532 5533 5535 5536 5538 5539 5541 5542 5544 5545 3690 atoms in group subset_H(H2O) group subset_H(H2O) id 5547 5548 5550 5551 5553 5554 5556 5557 5559 5560 3700 atoms in group subset_H(H2O) group subset_H(H2O) id 5562 5563 5565 5566 5568 5569 5571 5572 5574 5575 3710 atoms in group subset_H(H2O) group subset_H(H2O) id 5577 5578 5580 5581 5583 5584 5586 5587 5589 5590 3720 atoms in group subset_H(H2O) group subset_H(H2O) id 5592 5593 5595 5596 5598 5599 5601 5602 5604 5605 3730 atoms in group subset_H(H2O) group subset_H(H2O) id 5607 5608 5610 5611 5613 5614 5616 5617 5619 5620 3740 atoms in group subset_H(H2O) group subset_H(H2O) id 5622 5623 5625 5626 5628 5629 5631 5632 5634 5635 3750 atoms in group subset_H(H2O) group subset_H(H2O) id 5637 5638 5640 5641 5643 5644 5646 5647 5649 5650 3760 atoms in group subset_H(H2O) group subset_H(H2O) id 5652 5653 5655 5656 5658 5659 5661 5662 5664 5665 3770 atoms in group subset_H(H2O) group subset_H(H2O) id 5667 5668 5670 5671 5673 5674 5676 5677 5679 5680 3780 atoms in group subset_H(H2O) group subset_H(H2O) id 5682 5683 5685 5686 5688 5689 5691 5692 5694 5695 3790 atoms in group subset_H(H2O) group subset_H(H2O) id 5697 5698 5700 5701 5703 5704 5706 5707 5709 5710 3800 atoms in group subset_H(H2O) group subset_H(H2O) id 5712 5713 5715 5716 5718 5719 5721 5722 5724 5725 3810 atoms in group subset_H(H2O) group subset_H(H2O) id 5727 5728 5730 5731 5733 5734 5736 5737 5739 5740 3820 atoms in group subset_H(H2O) group subset_H(H2O) id 5742 5743 5745 5746 5748 5749 5751 5752 5754 5755 3830 atoms in group subset_H(H2O) group subset_H(H2O) id 5757 5758 5760 5761 5763 5764 5766 5767 5769 5770 3840 atoms in group subset_H(H2O) group subset_H(H2O) id 5772 5773 5775 5776 5778 5779 5781 5782 5784 5785 3850 atoms in group subset_H(H2O) group subset_H(H2O) id 5787 5788 5790 5791 5793 5794 5796 5797 5799 5800 3860 atoms in group subset_H(H2O) group subset_H(H2O) id 5802 5803 5805 5806 5808 5809 5811 5812 5814 5815 3870 atoms in group subset_H(H2O) group subset_H(H2O) id 5817 5818 5820 5821 5823 5824 5826 5827 5829 5830 3880 atoms in group subset_H(H2O) group subset_H(H2O) id 5832 5833 5835 5836 5838 5839 5841 5842 5844 5845 3890 atoms in group subset_H(H2O) group subset_H(H2O) id 5847 5848 5850 5851 5853 5854 5856 5857 5859 5860 3900 atoms in group subset_H(H2O) group subset_H(H2O) id 5862 5863 5865 5866 5868 5869 5871 5872 5874 5875 3910 atoms in group subset_H(H2O) group subset_H(H2O) id 5877 5878 5880 5881 5883 5884 5886 5887 5889 5890 3920 atoms in group subset_H(H2O) group subset_H(H2O) id 5892 5893 5895 5896 5898 5899 5901 5902 5904 5905 3930 atoms in group subset_H(H2O) group subset_H(H2O) id 5907 5908 5910 5911 5913 5914 5916 5917 5919 5920 3940 atoms in group subset_H(H2O) group subset_H(H2O) id 5922 5923 5925 5926 5928 5929 5931 5932 5934 5935 3950 atoms in group subset_H(H2O) group subset_H(H2O) id 5937 5938 5940 5941 5943 5944 5946 5947 5949 5950 3960 atoms in group subset_H(H2O) group subset_H(H2O) id 5952 5953 5955 5956 5958 5959 5961 5962 5964 5965 3970 atoms in group subset_H(H2O) group subset_H(H2O) id 5967 5968 5970 5971 5973 5974 5976 5977 5979 5980 3980 atoms in group subset_H(H2O) group subset_H(H2O) id 5982 5983 5985 5986 5988 5989 5991 5992 5994 5995 3990 atoms in group subset_H(H2O) group subset_H(H2O) id 5997 5998 6000 6001 6003 6004 6006 6007 6009 6010 4000 atoms in group subset_H(H2O) group subset_H(H2O) id 6012 6013 6015 6016 6018 6019 6021 6022 6024 6025 4010 atoms in group subset_H(H2O) group subset_H(H2O) id 6027 6028 6030 6031 6033 6034 6036 6037 6039 6040 4020 atoms in group subset_H(H2O) group subset_H(H2O) id 6042 6043 6045 6046 6048 6049 6051 6052 6054 6055 4030 atoms in group subset_H(H2O) group subset_H(H2O) id 6057 6058 6060 6061 6063 6064 6066 6067 6069 6070 4040 atoms in group subset_H(H2O) group subset_H(H2O) id 6072 6073 6075 6076 6078 6079 6081 6082 6084 6085 4050 atoms in group subset_H(H2O) group subset_H(H2O) id 6087 6088 6090 6091 6093 6094 6096 6097 6099 6100 4060 atoms in group subset_H(H2O) group subset_H(H2O) id 6102 6103 6105 6106 6108 6109 6111 6112 6114 6115 4070 atoms in group subset_H(H2O) group subset_H(H2O) id 6117 6118 6120 6121 6123 6124 6126 6127 6129 6130 4080 atoms in group subset_H(H2O) group subset_H(H2O) id 6132 6133 6135 6136 6138 6139 6141 6142 6144 6145 4090 atoms in group subset_H(H2O) group subset_H(H2O) id 6147 6148 6150 6151 6153 6154 6156 6157 6159 6160 4100 atoms in group subset_H(H2O) group subset_H(H2O) id 6162 6163 6165 6166 6168 6169 6171 6172 6174 6175 4110 atoms in group subset_H(H2O) group subset_H(H2O) id 6177 6178 6180 6181 6183 6184 6186 6187 6189 6190 4120 atoms in group subset_H(H2O) group subset_H(H2O) id 6192 6193 6195 6196 6198 6199 6201 6202 6204 6205 4130 atoms in group subset_H(H2O) group subset_H(H2O) id 6207 6208 6210 6211 6213 6214 6216 6217 6219 6220 4140 atoms in group subset_H(H2O) group subset_H(H2O) id 6222 6223 6225 6226 6228 6229 6231 6232 6234 6235 4150 atoms in group subset_H(H2O) group subset_H(H2O) id 6237 6238 6240 6241 6243 6244 6246 6247 6249 6250 4160 atoms in group subset_H(H2O) group subset_H(H2O) id 6252 6253 6255 6256 6258 6259 6261 6262 6264 6265 4170 atoms in group subset_H(H2O) group subset_H(H2O) id 6267 6268 6270 6271 6273 6274 6276 6277 6279 6280 4180 atoms in group subset_H(H2O) group subset_H(H2O) id 6282 6283 6285 6286 6288 6289 6291 6292 6294 6295 4190 atoms in group subset_H(H2O) group subset_H(H2O) id 6297 6298 6300 6301 6303 6304 6306 6307 6309 6310 4200 atoms in group subset_H(H2O) group subset_H(H2O) id 6312 6313 6315 6316 6318 6319 6321 6322 6324 6325 4210 atoms in group subset_H(H2O) group subset_H(H2O) id 6327 6328 6330 6331 6333 6334 6336 6337 6339 6340 4220 atoms in group subset_H(H2O) group subset_H(H2O) id 6342 6343 6345 6346 6348 6349 6351 6352 6354 6355 4230 atoms in group subset_H(H2O) group subset_H(H2O) id 6357 6358 6360 6361 6363 6364 6366 6367 6369 6370 4240 atoms in group subset_H(H2O) group subset_H(H2O) id 6372 6373 6375 6376 6378 6379 6381 6382 6384 6385 4250 atoms in group subset_H(H2O) group subset_H(H2O) id 6387 6388 6390 6391 6393 6394 6396 6397 6399 6400 4260 atoms in group subset_H(H2O) group subset_H(H2O) id 6402 6403 6405 6406 6408 6409 6411 6412 6414 6415 4270 atoms in group subset_H(H2O) group subset_H(H2O) id 6417 6418 6420 6421 6423 6424 6426 6427 6429 6430 4280 atoms in group subset_H(H2O) group subset_H(H2O) id 6432 6433 6435 6436 6438 6439 6441 6442 6444 6445 4290 atoms in group subset_H(H2O) group subset_H(H2O) id 6447 6448 6450 6451 6453 6454 6456 6457 6459 6460 4300 atoms in group subset_H(H2O) group subset_H(H2O) id 6462 6463 4302 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25606163 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0024979572 estimated relative force accuracy = 7.5225239e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 6 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 = 6 6 6 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) = 12.26 | 12.27 | 12.28 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 1686.3857 7966.1089 -24071.521 64686.415 1.0002033 25258.416 22688.933 24267.213 3986.0277 -115.38773 -4754.192 29726.964 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.5347723e-12 4.2632564e-14 -3.4390268e-12 100 79.862869 310.00774 -4563.3536 64686.415 1.0002033 4378.7515 4707.1836 4604.1256 -104.73579 -10.078058 317.80925 -27956.485 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.9220181e-12 -3.4106051e-13 -1.060485e-12 200 18.661396 147.2572 -4670.6183 64686.415 1.0002033 4549.4964 4735.3672 4726.9912 444.64097 236.21563 -46.846042 -30233.84 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.4104273e-12 5.9863225e-13 -1.8474111e-13 300 8.962069 63.828504 -5066.1016 64686.415 1.0002033 4970.9947 5026.6884 5200.6218 243.69801 57.354908 -94.557687 -30844.75 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 9.8054898e-13 -2.5721647e-12 -1.2398971e-12 400 9.4816888 51.770287 -5032.9499 64686.415 1.0002033 4855.7172 5014.5603 5228.5722 207.77351 -75.01208 -72.936279 -31101.23 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.3131718e-12 -1.5454305e-13 -1.5116797e-12 500 5.4514155 24.410535 -5124.6012 64686.415 1.0002033 5042.8727 5164.4657 5166.4652 176.36149 -120.66407 -59.766989 -31224.33 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.1404211e-12 -1.4561685e-12 -1.7230661e-13 600 5.0310153 20.506252 -5027.8741 64686.415 1.0002033 4886.4133 5128.4835 5068.7256 225.77855 -71.700706 -49.469998 -31308.111 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.9242164e-12 -1.358913e-12 -8.7929664e-14 700 2.0060968 17.179674 -4981.4939 64686.415 1.0002033 4977.6706 5035.8002 4931.0109 165.90997 37.616947 -123.03534 -31364.682 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.6640023e-12 6.7679196e-13 1.0796919e-12 800 1.395808 13.779977 -5041.4929 64686.415 1.0002033 5080.814 5087.9765 4955.6882 196.45476 78.298827 -121.04179 -31407.577 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 4.6762594e-13 6.8900441e-13 -2.1218582e-12 900 1.4092259 9.3494197 -5060.2831 64686.415 1.0002033 5093.1409 5048.4234 5039.2849 185.18519 63.554058 -133.79935 -31430.233 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.2608586e-13 -2.2781776e-13 -3.3044678e-12 1000 1.2147276 6.5303642 -5050.6553 64686.415 1.0002033 5087.0322 5026.4551 5038.4786 190.21549 67.457323 -136.10611 -31437.236 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.6053825e-12 -7.1909145e-13 1.1586843e-12 1100 2.0958529 10.901931 -5048.2771 64686.415 1.0002033 5123.0998 4990.7178 5031.0136 180.58156 86.059284 -149.9849 -31444.179 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.7746694e-12 9.8598907e-13 3.5216274e-12 1200 1.5445803 7.0860914 -5107.8135 64686.415 1.0002033 5210.4998 5010.5525 5102.3883 180.7828 106.05497 -81.211455 -31461.188 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -8.1912255e-13 -1.0265122e-12 -7.5006668e-13 1300 1.3603162 6.3434948 -5078.6246 64686.415 1.0002033 5191.4746 4953.3892 5091.0101 177.46596 82.252292 -76.262114 -31465.239 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -6.4881434e-13 -2.1498359e-12 1.662448e-12 1400 2.5339167 13.292008 -5063.966 64686.415 1.0002033 5163.7142 4974.6833 5053.5005 137.733 41.802295 -88.930648 -31471.071 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -5.8619776e-13 -1.5860646e-12 1.6400215e-12 1500 0.38791683 3.9738606 -5115.0254 64686.415 1.0002033 5165.13 5038.1104 5141.8357 124.66381 17.606588 -89.639663 -31477.686 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.459255e-12 1.3823387e-12 -2.1573854e-12 1600 2.9181303 11.767467 -5103.8306 64686.415 1.0002033 5141.151 5013.9912 5156.3497 107.43923 -13.844056 -50.365029 -31485.429 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.0591528e-12 -1.2878587e-14 -4.8594462e-13 1700 5.1880574 18.825277 -5065.0655 64686.415 1.0002033 5094.846 4985.733 5114.6176 130.63695 -2.8043524 -46.794433 -31497.566 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.0583756e-12 -1.6786572e-13 -5.7376326e-13 1800 1.1781408 5.843304 -5035.7882 64686.415 1.0002033 5035.4553 4943.0573 5128.8519 124.64585 5.8054543 -75.42543 -31506.931 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 3.444578e-12 -3.2915892e-12 -2.7522429e-13 1900 3.769823 15.420845 -5070.8582 64686.415 1.0002033 5025.4954 5013.8448 5173.2344 116.4157 31.751808 -101.38009 -31515.583 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -2.797762e-14 -6.6169292e-13 -5.8064664e-14 2000 1.6323828 6.2182017 -5074.9591 64686.415 1.0002033 5004.5728 5021.3667 5198.9377 99.776018 45.852387 -83.239598 -31518.146 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.3155588e-12 1.1484147e-12 2.4866775e-12 2100 1.1119814 6.752965 -5079.032 64686.415 1.0002033 5007.4723 5017.6388 5211.9849 115.84869 58.547216 -92.577639 -31522.293 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 9.5334851e-13 9.4463326e-13 2.2508662e-12 2200 1.4321189 6.9830939 -5058.1186 64686.415 1.0002033 5014.8776 4993.8992 5165.5791 107.88257 41.153571 -76.974402 -31529.293 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 3.4011682e-13 6.9566575e-13 -1.1057821e-12 2300 0.57932154 4.343913 -5084.0735 64686.415 1.0002033 5046.2881 5021.9762 5183.9563 126.12022 57.780527 -63.243452 -31532.686 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.8159701e-14 -1.1551871e-12 6.4670491e-13 2400 1.0147964 6.0076023 -5058.8454 64686.415 1.0002033 5032.326 4993.5291 5150.681 117.953 45.733091 -67.291714 -31535.51 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.6822099e-12 1.4113155e-12 3.0153657e-13 2500 0.67748443 5.5465797 -5081.1235 64686.415 1.0002033 5028.1512 5031.6994 5183.5199 115.65207 52.509454 -57.905846 -31538.999 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.3754553e-12 3.3623104e-12 -1.0399459e-12 2600 1.4965406 6.8339636 -5094.8609 64686.415 1.0002033 5035.8617 5029.2793 5219.4417 144.77662 47.717261 -58.266676 -31541.916 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.0997375e-13 -4.2255088e-13 6.6280315e-13 2700 0.64387268 5.0899757 -5119.1491 64686.415 1.0002033 5048.1417 5061.2982 5248.0075 131.52249 17.20778 -64.828172 -31547.27 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.2012613e-13 -4.6207482e-13 3.181011e-12 2800 1.7281931 6.8278105 -5160.8372 64686.415 1.0002033 5096.2463 5075.6259 5310.6393 124.20899 25.163448 -24.90544 -31549.024 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -2.2066793e-12 -2.984557e-12 -2.1286306e-12 2900 0.50448334 2.9445528 -5160.1986 64686.415 1.0002033 5105.9914 5068.1373 5306.4671 132.14229 23.171377 -21.47754 -31550.257 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.670164e-12 9.8004937e-13 -5.6643579e-13 3000 0.98804059 4.0063805 -5144.1993 64686.415 1.0002033 5100.9729 5061.5127 5270.1123 147.49976 22.949024 5.9424993 -31552.68 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.5757395e-12 -1.9992896e-12 -1.9939606e-12 Loop time of 70.1573 on 8 procs for 3000 steps with 6463 atoms 99.3% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 29726.9637520701 -31552.665898696 -31552.6798985626 Force two-norm initial, final = 7966.1089 4.0063805 Force max component initial, final = 1686.3857 0.98804059 Final line search alpha, max atom move = 0.0028744842 0.0028401071 Iterations, force evaluations = 3000 5997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.42 | 57.74 | 58.912 | 13.9 | 82.30 Bond | 0.17438 | 0.18563 | 0.19263 | 1.4 | 0.26 Kspace | 9.0141 | 10.192 | 11.534 | 33.2 | 14.53 Neigh | 0.70418 | 0.70491 | 0.70555 | 0.1 | 1.00 Comm | 1.0326 | 1.049 | 1.0631 | 1.3 | 1.50 Output | 0.007612 | 0.0076628 | 0.0079622 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2783 | | | 0.40 Nlocal: 807.875 ave 831 max 773 min Histogram: 1 0 0 0 2 1 1 1 0 2 Nghost: 10356.4 ave 10440 max 10276 min Histogram: 1 0 3 0 0 0 1 1 1 1 Neighs: 463866 ave 474215 max 450786 min Histogram: 1 0 0 1 1 1 1 1 1 1 Total # of neighbors = 3710927 Ave neighs/atom = 574.18026 Ave special neighs/atom = 1.9969055 Neighbor list builds = 63 Dangerous builds = 3 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 1 b 1 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2151 = # of frozen angles find clusters CPU = 0.000 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 npt temp 298.2 298.2 100 iso 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25606163 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0024979572 estimated relative force accuracy = 7.5225239e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 6 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 1 0.99942 0.0512949 6453 1 97.9585 9.41374 2151 Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.02 | 12.03 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 -2515.9347 64686.415 1.0002033 446.98873 0 0 0 0 9626.4146 69770.179 -112.43299 -113858.5 -34461.905 5743.9268 SHAKE stats (type/ave/delta/count) on step 50000 1 0.969961 1.32312e-06 6453 1 103.7 9.84159e-05 2151 SHAKE stats (type/ave/delta/count) on step 100000 1 0.970018 1.26092e-06 6453 1 103.7 0.00011073 2151 SHAKE stats (type/ave/delta/count) on step 150000 1 0.969922 1.25048e-06 6453 1 103.7 0.000134794 2151 SHAKE stats (type/ave/delta/count) on step 200000 1 0.96997 1.39711e-06 6453 1 103.7 0.000100122 2151 SHAKE stats (type/ave/delta/count) on step 250000 1 0.970096 1.25148e-06 6453 1 103.7 9.2011e-05 2151 SHAKE stats (type/ave/delta/count) on step 300000 1 0.970061 1.62772e-06 6453 1 103.7 0.000109944 2151 SHAKE stats (type/ave/delta/count) on step 350000 1 0.970021 1.14901e-06 6453 1 103.7 9.31833e-05 2151 SHAKE stats (type/ave/delta/count) on step 400000 1 0.969875 1.316e-06 6453 1 103.7 0.000109061 2151 SHAKE stats (type/ave/delta/count) on step 450000 1 0.970001 1.26191e-06 6453 1 103.7 0.000100094 2151 SHAKE stats (type/ave/delta/count) on step 500000 1 0.969993 1.61124e-06 6453 1 103.7 0.000121349 2151 SHAKE stats (type/ave/delta/count) on step 550000 1 0.96993 1.31063e-06 6453 1 103.7 9.28627e-05 2151 SHAKE stats (type/ave/delta/count) on step 600000 1 0.96994 1.14104e-06 6453 1 103.7 9.68189e-05 2151 SHAKE stats (type/ave/delta/count) on step 650000 1 0.970039 1.04226e-06 6453 1 103.7 0.000100828 2151 SHAKE stats (type/ave/delta/count) on step 700000 1 0.970007 1.63015e-06 6453 1 103.7 0.000109564 2151 SHAKE stats (type/ave/delta/count) on step 750000 1 0.970057 1.06818e-06 6453 1 103.7 0.000112269 2151 SHAKE stats (type/ave/delta/count) on step 800000 1 0.969989 1.46506e-06 6453 1 103.7 9.61551e-05 2151 SHAKE stats (type/ave/delta/count) on step 850000 1 0.969911 1.64443e-06 6453 1 103.7 0.000121052 2151 SHAKE stats (type/ave/delta/count) on step 900000 1 0.970047 1.21011e-06 6453 1 103.7 9.30064e-05 2151 SHAKE stats (type/ave/delta/count) on step 950000 1 0.970048 1.67381e-06 6453 1 103.7 0.000122554 2151 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.969949 1.20949e-06 6453 1 103.7 0.000104266 2151 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.969959 1.23975e-06 6453 1 103.7 9.9524e-05 2151 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.969989 1.36012e-06 6453 1 103.7 9.45869e-05 2151 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.970008 1.14957e-06 6453 1 103.7 0.000107143 2151 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.970023 1.31411e-06 6453 1 103.7 9.07186e-05 2151 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.970038 1.8669e-06 6453 1 103.7 0.000103992 2151 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.969969 1.4411e-06 6453 1 103.7 0.00011373 2151 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.970008 1.24141e-06 6453 1 103.7 9.4733e-05 2151 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.970032 1.44791e-06 6453 1 103.7 0.00010007 2151 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.970063 1.23414e-06 6453 1 103.7 8.87784e-05 2151 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.970061 1.09503e-06 6453 1 103.7 9.19421e-05 2151 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.969978 1.26304e-06 6453 1 103.7 0.000119863 2151 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.970027 1.1647e-06 6453 1 103.7 0.000104675 2151 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.969955 1.20013e-06 6453 1 103.7 9.64332e-05 2151 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.970021 1.30734e-06 6453 1 103.7 0.000121309 2151 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.96996 1.29827e-06 6453 1 103.7 9.16912e-05 2151 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.970017 1.07412e-06 6453 1 103.7 9.43397e-05 2151 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.970052 1.05947e-06 6453 1 103.7 9.17236e-05 2151 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.970081 1.6064e-06 6453 1 103.7 0.000123064 2151 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.970003 1.41565e-06 6453 1 103.7 9.59251e-05 2151 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.970022 1.2761e-06 6453 1 103.7 0.000100998 2151 2000000 2000000 54.159271 64451.638 1.0038467 293.42363 0 0 0 0 5696.8712 83818.173 -112.84255 -113829.86 -24314.812 3770.5735 Loop time of 34221.6 on 8 procs for 2000000 steps with 6463 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.443 timesteps/s 99.0% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23229 | 24580 | 25873 | 609.1 | 71.82 Bond | 3.0132 | 3.4105 | 3.7067 | 10.7 | 0.01 Kspace | 4289.5 | 5584.4 | 6935.6 |1276.0 | 16.32 Neigh | 1539.6 | 1539.9 | 1540.2 | 0.6 | 4.50 Comm | 520.98 | 524.01 | 526.93 | 10.8 | 1.53 Output | 0.016117 | 0.01715 | 0.018019 | 0.5 | 0.00 Modify | 1642.1 | 1836.4 | 1914.5 | 245.1 | 5.37 Other | | 153.8 | | | 0.45 Nlocal: 807.875 ave 840 max 786 min Histogram: 1 1 1 1 1 2 0 0 0 1 Nghost: 10367.2 ave 10399 max 10330 min Histogram: 1 0 1 1 1 1 0 0 2 1 Neighs: 465261 ave 495590 max 437654 min Histogram: 2 0 1 0 1 1 0 1 1 1 Total # of neighbors = 3722091 Ave neighs/atom = 575.90763 Ave special neighs/atom = 1.9969055 Neighbor list builds = 103658 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) = 0.25613538 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0024889281 estimated relative force accuracy = 7.495333e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 6 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 1 0.970022 1.2761e-06 6453 1 103.7 0.000100998 2151 Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.26 | 12.41 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 202.5024 64451.638 1.0038467 293.42363 0 0 0 0 5696.8712 83850.911 -112.84255 -113862.59 -24314.812 3770.5735 Loop time of 2.995e-06 on 8 procs for 0 steps with 6463 atoms 125.2% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.995e-06 | | |100.00 Nlocal: 807.875 ave 840 max 786 min Histogram: 1 1 1 1 1 2 0 0 0 1 Nghost: 10367.2 ave 10399 max 10330 min Histogram: 1 0 1 1 1 1 0 0 2 1 Neighs: 465261 ave 495590 max 437654 min Histogram: 2 0 1 0 1 1 0 1 1 1 Total # of neighbors = 3722091 Ave neighs/atom = 575.90763 Ave special neighs/atom = 1.9969055 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 9:31:31