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 (38.384127 38.384127 38.384127) 2 by 2 by 2 MPI processor grid reading atoms ... 5412 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 3372 bonds reading angles ... 1686 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 = 0.036 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 5412 atoms in group movable group fixed subtract all movable 0 atoms in group fixed compute sum_f1 movable reduce sum fx fy fz variable sum_fx equal c_sum_f1[1] variable sum_fy equal c_sum_f1[2] variable sum_fz equal c_sum_f1[3] # # Subsets # group subset_Li id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Li group subset_Li id 11 12 13 14 15 16 17 18 19 20 20 atoms in group subset_Li group subset_Li id 21 22 23 24 25 26 27 28 29 30 30 atoms in group subset_Li group subset_Li id 31 32 33 34 35 36 37 38 39 40 40 atoms in group subset_Li group subset_Li id 41 42 43 44 45 46 47 48 49 50 50 atoms in group subset_Li group subset_Li id 51 52 53 54 55 56 57 58 59 60 60 atoms in group subset_Li group subset_Li id 61 62 63 64 65 66 67 68 69 70 70 atoms in group subset_Li group subset_Li id 71 72 73 74 75 76 77 78 79 80 80 atoms in group subset_Li group subset_Li id 81 82 83 84 85 86 87 88 89 90 90 atoms in group subset_Li group subset_Li id 91 92 93 94 95 96 97 98 99 100 100 atoms in group subset_Li group subset_Li id 101 102 103 104 105 106 107 108 109 110 110 atoms in group subset_Li group subset_Li id 111 112 113 114 115 116 117 118 119 120 120 atoms in group subset_Li group subset_Li id 121 122 123 124 125 126 127 128 129 130 130 atoms in group subset_Li group subset_Li id 131 132 133 134 135 136 137 138 139 140 140 atoms in group subset_Li group subset_Li id 141 142 143 144 145 146 147 148 149 150 150 atoms in group subset_Li group subset_Li id 151 152 153 154 155 156 157 158 159 160 160 atoms in group subset_Li group subset_Li id 161 162 163 164 165 166 167 168 169 170 170 atoms in group subset_Li group subset_Li id 171 172 173 174 175 176 177 177 atoms in group subset_Li group subset_Cl id 178 179 180 181 182 183 184 185 186 187 10 atoms in group subset_Cl group subset_Cl id 188 189 190 191 192 193 194 195 196 197 20 atoms in group subset_Cl group subset_Cl id 198 199 200 201 202 203 204 205 206 207 30 atoms in group subset_Cl group subset_Cl id 208 209 210 211 212 213 214 215 216 217 40 atoms in group subset_Cl group subset_Cl id 218 219 220 221 222 223 224 225 226 227 50 atoms in group subset_Cl group subset_Cl id 228 229 230 231 232 233 234 235 236 237 60 atoms in group subset_Cl group subset_Cl id 238 239 240 241 242 243 244 245 246 247 70 atoms in group subset_Cl group subset_Cl id 248 249 250 251 252 253 254 255 256 257 80 atoms in group subset_Cl group subset_Cl id 258 259 260 261 262 263 264 265 266 267 90 atoms in group subset_Cl group subset_Cl id 268 269 270 271 272 273 274 275 276 277 100 atoms in group subset_Cl group subset_Cl id 278 279 280 281 282 283 284 285 286 287 110 atoms in group subset_Cl group subset_Cl id 288 289 290 291 292 293 294 295 296 297 120 atoms in group subset_Cl group subset_Cl id 298 299 300 301 302 303 304 305 306 307 130 atoms in group subset_Cl group subset_Cl id 308 309 310 311 312 313 314 315 316 317 140 atoms in group subset_Cl group subset_Cl id 318 319 320 321 322 323 324 325 326 327 150 atoms in group subset_Cl group subset_Cl id 328 329 330 331 332 333 334 335 336 337 160 atoms in group subset_Cl group subset_Cl id 338 339 340 341 342 343 344 345 346 347 170 atoms in group subset_Cl group subset_Cl id 348 349 350 351 352 353 354 177 atoms in group subset_Cl group subset_O(H2O) id 355 358 361 364 367 370 373 376 379 382 10 atoms in group subset_O(H2O) group subset_O(H2O) id 385 388 391 394 397 400 403 406 409 412 20 atoms in group subset_O(H2O) group subset_O(H2O) id 415 418 421 424 427 430 433 436 439 442 30 atoms in group subset_O(H2O) group subset_O(H2O) id 445 448 451 454 457 460 463 466 469 472 40 atoms in group subset_O(H2O) group subset_O(H2O) id 475 478 481 484 487 490 493 496 499 502 50 atoms in group subset_O(H2O) group subset_O(H2O) id 505 508 511 514 517 520 523 526 529 532 60 atoms in group subset_O(H2O) group subset_O(H2O) id 535 538 541 544 547 550 553 556 559 562 70 atoms in group subset_O(H2O) group subset_O(H2O) id 565 568 571 574 577 580 583 586 589 592 80 atoms in group subset_O(H2O) group subset_O(H2O) id 595 598 601 604 607 610 613 616 619 622 90 atoms in group subset_O(H2O) group subset_O(H2O) id 625 628 631 634 637 640 643 646 649 652 100 atoms in group subset_O(H2O) group subset_O(H2O) id 655 658 661 664 667 670 673 676 679 682 110 atoms in group subset_O(H2O) group subset_O(H2O) id 685 688 691 694 697 700 703 706 709 712 120 atoms in group subset_O(H2O) group subset_O(H2O) id 715 718 721 724 727 730 733 736 739 742 130 atoms in group subset_O(H2O) group subset_O(H2O) id 745 748 751 754 757 760 763 766 769 772 140 atoms in group subset_O(H2O) group subset_O(H2O) id 775 778 781 784 787 790 793 796 799 802 150 atoms in group subset_O(H2O) group subset_O(H2O) id 805 808 811 814 817 820 823 826 829 832 160 atoms in group subset_O(H2O) group subset_O(H2O) id 835 838 841 844 847 850 853 856 859 862 170 atoms in group subset_O(H2O) group subset_O(H2O) id 865 868 871 874 877 880 883 886 889 892 180 atoms in group subset_O(H2O) group subset_O(H2O) id 895 898 901 904 907 910 913 916 919 922 190 atoms in group subset_O(H2O) group subset_O(H2O) id 925 928 931 934 937 940 943 946 949 952 200 atoms in group subset_O(H2O) group subset_O(H2O) id 955 958 961 964 967 970 973 976 979 982 210 atoms in group subset_O(H2O) group subset_O(H2O) id 985 988 991 994 997 1000 1003 1006 1009 1012 220 atoms in group subset_O(H2O) group subset_O(H2O) id 1015 1018 1021 1024 1027 1030 1033 1036 1039 1042 230 atoms in group subset_O(H2O) group subset_O(H2O) id 1045 1048 1051 1054 1057 1060 1063 1066 1069 1072 240 atoms in group subset_O(H2O) group subset_O(H2O) id 1075 1078 1081 1084 1087 1090 1093 1096 1099 1102 250 atoms in group subset_O(H2O) group subset_O(H2O) id 1105 1108 1111 1114 1117 1120 1123 1126 1129 1132 260 atoms in group subset_O(H2O) group subset_O(H2O) id 1135 1138 1141 1144 1147 1150 1153 1156 1159 1162 270 atoms in group subset_O(H2O) group subset_O(H2O) id 1165 1168 1171 1174 1177 1180 1183 1186 1189 1192 280 atoms in group subset_O(H2O) group subset_O(H2O) id 1195 1198 1201 1204 1207 1210 1213 1216 1219 1222 290 atoms in group subset_O(H2O) group subset_O(H2O) id 1225 1228 1231 1234 1237 1240 1243 1246 1249 1252 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1255 1258 1261 1264 1267 1270 1273 1276 1279 1282 310 atoms in group subset_O(H2O) group subset_O(H2O) id 1285 1288 1291 1294 1297 1300 1303 1306 1309 1312 320 atoms in group subset_O(H2O) group subset_O(H2O) id 1315 1318 1321 1324 1327 1330 1333 1336 1339 1342 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1345 1348 1351 1354 1357 1360 1363 1366 1369 1372 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1375 1378 1381 1384 1387 1390 1393 1396 1399 1402 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1405 1408 1411 1414 1417 1420 1423 1426 1429 1432 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1435 1438 1441 1444 1447 1450 1453 1456 1459 1462 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1465 1468 1471 1474 1477 1480 1483 1486 1489 1492 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1495 1498 1501 1504 1507 1510 1513 1516 1519 1522 390 atoms in group subset_O(H2O) group subset_O(H2O) id 1525 1528 1531 1534 1537 1540 1543 1546 1549 1552 400 atoms in group subset_O(H2O) group subset_O(H2O) id 1555 1558 1561 1564 1567 1570 1573 1576 1579 1582 410 atoms in group subset_O(H2O) group subset_O(H2O) id 1585 1588 1591 1594 1597 1600 1603 1606 1609 1612 420 atoms in group subset_O(H2O) group subset_O(H2O) id 1615 1618 1621 1624 1627 1630 1633 1636 1639 1642 430 atoms in group subset_O(H2O) group subset_O(H2O) id 1645 1648 1651 1654 1657 1660 1663 1666 1669 1672 440 atoms in group subset_O(H2O) group subset_O(H2O) id 1675 1678 1681 1684 1687 1690 1693 1696 1699 1702 450 atoms in group subset_O(H2O) group subset_O(H2O) id 1705 1708 1711 1714 1717 1720 1723 1726 1729 1732 460 atoms in group subset_O(H2O) group subset_O(H2O) id 1735 1738 1741 1744 1747 1750 1753 1756 1759 1762 470 atoms in group subset_O(H2O) group subset_O(H2O) id 1765 1768 1771 1774 1777 1780 1783 1786 1789 1792 480 atoms in group subset_O(H2O) group subset_O(H2O) id 1795 1798 1801 1804 1807 1810 1813 1816 1819 1822 490 atoms in group subset_O(H2O) group subset_O(H2O) id 1825 1828 1831 1834 1837 1840 1843 1846 1849 1852 500 atoms in group subset_O(H2O) group subset_O(H2O) id 1855 1858 1861 1864 1867 1870 1873 1876 1879 1882 510 atoms in group subset_O(H2O) group subset_O(H2O) id 1885 1888 1891 1894 1897 1900 1903 1906 1909 1912 520 atoms in group subset_O(H2O) group subset_O(H2O) id 1915 1918 1921 1924 1927 1930 1933 1936 1939 1942 530 atoms in group subset_O(H2O) group subset_O(H2O) id 1945 1948 1951 1954 1957 1960 1963 1966 1969 1972 540 atoms in group subset_O(H2O) group subset_O(H2O) id 1975 1978 1981 1984 1987 1990 1993 1996 1999 2002 550 atoms in group subset_O(H2O) group subset_O(H2O) id 2005 2008 2011 2014 2017 2020 2023 2026 2029 2032 560 atoms in group subset_O(H2O) group subset_O(H2O) id 2035 2038 2041 2044 2047 2050 2053 2056 2059 2062 570 atoms in group subset_O(H2O) group subset_O(H2O) id 2065 2068 2071 2074 2077 2080 2083 2086 2089 2092 580 atoms in group subset_O(H2O) group subset_O(H2O) id 2095 2098 2101 2104 2107 2110 2113 2116 2119 2122 590 atoms in group subset_O(H2O) group subset_O(H2O) id 2125 2128 2131 2134 2137 2140 2143 2146 2149 2152 600 atoms in group subset_O(H2O) group subset_O(H2O) id 2155 2158 2161 2164 2167 2170 2173 2176 2179 2182 610 atoms in group subset_O(H2O) group subset_O(H2O) id 2185 2188 2191 2194 2197 2200 2203 2206 2209 2212 620 atoms in group subset_O(H2O) group subset_O(H2O) id 2215 2218 2221 2224 2227 2230 2233 2236 2239 2242 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2245 2248 2251 2254 2257 2260 2263 2266 2269 2272 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2275 2278 2281 2284 2287 2290 2293 2296 2299 2302 650 atoms in group subset_O(H2O) group subset_O(H2O) id 2305 2308 2311 2314 2317 2320 2323 2326 2329 2332 660 atoms in group subset_O(H2O) group subset_O(H2O) id 2335 2338 2341 2344 2347 2350 2353 2356 2359 2362 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2365 2368 2371 2374 2377 2380 2383 2386 2389 2392 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2395 2398 2401 2404 2407 2410 2413 2416 2419 2422 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2425 2428 2431 2434 2437 2440 2443 2446 2449 2452 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2455 2458 2461 2464 2467 2470 2473 2476 2479 2482 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2485 2488 2491 2494 2497 2500 2503 2506 2509 2512 720 atoms in group subset_O(H2O) group subset_O(H2O) id 2515 2518 2521 2524 2527 2530 2533 2536 2539 2542 730 atoms in group subset_O(H2O) group subset_O(H2O) id 2545 2548 2551 2554 2557 2560 2563 2566 2569 2572 740 atoms in group subset_O(H2O) group subset_O(H2O) id 2575 2578 2581 2584 2587 2590 2593 2596 2599 2602 750 atoms in group subset_O(H2O) group subset_O(H2O) id 2605 2608 2611 2614 2617 2620 2623 2626 2629 2632 760 atoms in group subset_O(H2O) group subset_O(H2O) id 2635 2638 2641 2644 2647 2650 2653 2656 2659 2662 770 atoms in group subset_O(H2O) group subset_O(H2O) id 2665 2668 2671 2674 2677 2680 2683 2686 2689 2692 780 atoms in group subset_O(H2O) group subset_O(H2O) id 2695 2698 2701 2704 2707 2710 2713 2716 2719 2722 790 atoms in group subset_O(H2O) group subset_O(H2O) id 2725 2728 2731 2734 2737 2740 2743 2746 2749 2752 800 atoms in group subset_O(H2O) group subset_O(H2O) id 2755 2758 2761 2764 2767 2770 2773 2776 2779 2782 810 atoms in group subset_O(H2O) group subset_O(H2O) id 2785 2788 2791 2794 2797 2800 2803 2806 2809 2812 820 atoms in group subset_O(H2O) group subset_O(H2O) id 2815 2818 2821 2824 2827 2830 2833 2836 2839 2842 830 atoms in group subset_O(H2O) group subset_O(H2O) id 2845 2848 2851 2854 2857 2860 2863 2866 2869 2872 840 atoms in group subset_O(H2O) group subset_O(H2O) id 2875 2878 2881 2884 2887 2890 2893 2896 2899 2902 850 atoms in group subset_O(H2O) group subset_O(H2O) id 2905 2908 2911 2914 2917 2920 2923 2926 2929 2932 860 atoms in group subset_O(H2O) group subset_O(H2O) id 2935 2938 2941 2944 2947 2950 2953 2956 2959 2962 870 atoms in group subset_O(H2O) group subset_O(H2O) id 2965 2968 2971 2974 2977 2980 2983 2986 2989 2992 880 atoms in group subset_O(H2O) group subset_O(H2O) id 2995 2998 3001 3004 3007 3010 3013 3016 3019 3022 890 atoms in group subset_O(H2O) group subset_O(H2O) id 3025 3028 3031 3034 3037 3040 3043 3046 3049 3052 900 atoms in group subset_O(H2O) group subset_O(H2O) id 3055 3058 3061 3064 3067 3070 3073 3076 3079 3082 910 atoms in group subset_O(H2O) group subset_O(H2O) id 3085 3088 3091 3094 3097 3100 3103 3106 3109 3112 920 atoms in group subset_O(H2O) group subset_O(H2O) id 3115 3118 3121 3124 3127 3130 3133 3136 3139 3142 930 atoms in group subset_O(H2O) group subset_O(H2O) id 3145 3148 3151 3154 3157 3160 3163 3166 3169 3172 940 atoms in group subset_O(H2O) group subset_O(H2O) id 3175 3178 3181 3184 3187 3190 3193 3196 3199 3202 950 atoms in group subset_O(H2O) group subset_O(H2O) id 3205 3208 3211 3214 3217 3220 3223 3226 3229 3232 960 atoms in group subset_O(H2O) group subset_O(H2O) id 3235 3238 3241 3244 3247 3250 3253 3256 3259 3262 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3265 3268 3271 3274 3277 3280 3283 3286 3289 3292 980 atoms in group subset_O(H2O) group subset_O(H2O) id 3295 3298 3301 3304 3307 3310 3313 3316 3319 3322 990 atoms in group subset_O(H2O) group subset_O(H2O) id 3325 3328 3331 3334 3337 3340 3343 3346 3349 3352 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3355 3358 3361 3364 3367 3370 3373 3376 3379 3382 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3385 3388 3391 3394 3397 3400 3403 3406 3409 3412 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3415 3418 3421 3424 3427 3430 3433 3436 3439 3442 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3445 3448 3451 3454 3457 3460 3463 3466 3469 3472 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3475 3478 3481 3484 3487 3490 3493 3496 3499 3502 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3505 3508 3511 3514 3517 3520 3523 3526 3529 3532 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 3535 3538 3541 3544 3547 3550 3553 3556 3559 3562 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 3565 3568 3571 3574 3577 3580 3583 3586 3589 3592 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 3595 3598 3601 3604 3607 3610 3613 3616 3619 3622 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 3625 3628 3631 3634 3637 3640 3643 3646 3649 3652 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 3655 3658 3661 3664 3667 3670 3673 3676 3679 3682 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 3685 3688 3691 3694 3697 3700 3703 3706 3709 3712 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 3715 3718 3721 3724 3727 3730 3733 3736 3739 3742 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 3745 3748 3751 3754 3757 3760 3763 3766 3769 3772 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 3775 3778 3781 3784 3787 3790 3793 3796 3799 3802 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 3805 3808 3811 3814 3817 3820 3823 3826 3829 3832 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 3835 3838 3841 3844 3847 3850 3853 3856 3859 3862 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 3865 3868 3871 3874 3877 3880 3883 3886 3889 3892 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 3895 3898 3901 3904 3907 3910 3913 3916 3919 3922 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 3925 3928 3931 3934 3937 3940 3943 3946 3949 3952 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 3955 3958 3961 3964 3967 3970 3973 3976 3979 3982 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 3985 3988 3991 3994 3997 4000 4003 4006 4009 4012 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 4015 4018 4021 4024 4027 4030 4033 4036 4039 4042 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 4045 4048 4051 4054 4057 4060 4063 4066 4069 4072 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 4075 4078 4081 4084 4087 4090 4093 4096 4099 4102 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 4105 4108 4111 4114 4117 4120 4123 4126 4129 4132 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 4135 4138 4141 4144 4147 4150 4153 4156 4159 4162 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 4165 4168 4171 4174 4177 4180 4183 4186 4189 4192 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 4195 4198 4201 4204 4207 4210 4213 4216 4219 4222 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 4225 4228 4231 4234 4237 4240 4243 4246 4249 4252 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4255 4258 4261 4264 4267 4270 4273 4276 4279 4282 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 4285 4288 4291 4294 4297 4300 4303 4306 4309 4312 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 4315 4318 4321 4324 4327 4330 4333 4336 4339 4342 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4345 4348 4351 4354 4357 4360 4363 4366 4369 4372 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4375 4378 4381 4384 4387 4390 4393 4396 4399 4402 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4405 4408 4411 4414 4417 4420 4423 4426 4429 4432 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4435 4438 4441 4444 4447 4450 4453 4456 4459 4462 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4465 4468 4471 4474 4477 4480 4483 4486 4489 4492 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4495 4498 4501 4504 4507 4510 4513 4516 4519 4522 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 4525 4528 4531 4534 4537 4540 4543 4546 4549 4552 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 4555 4558 4561 4564 4567 4570 4573 4576 4579 4582 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 4585 4588 4591 4594 4597 4600 4603 4606 4609 4612 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 4615 4618 4621 4624 4627 4630 4633 4636 4639 4642 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 4645 4648 4651 4654 4657 4660 4663 4666 4669 4672 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 4675 4678 4681 4684 4687 4690 4693 4696 4699 4702 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 4705 4708 4711 4714 4717 4720 4723 4726 4729 4732 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 4735 4738 4741 4744 4747 4750 4753 4756 4759 4762 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 4765 4768 4771 4774 4777 4780 4783 4786 4789 4792 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 4795 4798 4801 4804 4807 4810 4813 4816 4819 4822 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 4825 4828 4831 4834 4837 4840 4843 4846 4849 4852 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 4855 4858 4861 4864 4867 4870 4873 4876 4879 4882 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 4885 4888 4891 4894 4897 4900 4903 4906 4909 4912 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 4915 4918 4921 4924 4927 4930 4933 4936 4939 4942 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 4945 4948 4951 4954 4957 4960 4963 4966 4969 4972 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 4975 4978 4981 4984 4987 4990 4993 4996 4999 5002 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 5005 5008 5011 5014 5017 5020 5023 5026 5029 5032 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 5035 5038 5041 5044 5047 5050 5053 5056 5059 5062 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 5065 5068 5071 5074 5077 5080 5083 5086 5089 5092 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 5095 5098 5101 5104 5107 5110 5113 5116 5119 5122 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 5125 5128 5131 5134 5137 5140 5143 5146 5149 5152 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 5155 5158 5161 5164 5167 5170 5173 5176 5179 5182 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 5185 5188 5191 5194 5197 5200 5203 5206 5209 5212 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 5215 5218 5221 5224 5227 5230 5233 5236 5239 5242 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5245 5248 5251 5254 5257 5260 5263 5266 5269 5272 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5275 5278 5281 5284 5287 5290 5293 5296 5299 5302 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 5305 5308 5311 5314 5317 5320 5323 5326 5329 5332 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 5335 5338 5341 5344 5347 5350 5353 5356 5359 5362 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5365 5368 5371 5374 5377 5380 5383 5386 5389 5392 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5395 5398 5401 5404 5407 5410 1686 atoms in group subset_O(H2O) group subset_H(H2O) id 356 357 359 360 362 363 365 366 368 369 10 atoms in group subset_H(H2O) group subset_H(H2O) id 371 372 374 375 377 378 380 381 383 384 20 atoms in group subset_H(H2O) group subset_H(H2O) id 386 387 389 390 392 393 395 396 398 399 30 atoms in group subset_H(H2O) group subset_H(H2O) id 401 402 404 405 407 408 410 411 413 414 40 atoms in group subset_H(H2O) group subset_H(H2O) id 416 417 419 420 422 423 425 426 428 429 50 atoms in group subset_H(H2O) group subset_H(H2O) id 431 432 434 435 437 438 440 441 443 444 60 atoms in group subset_H(H2O) group subset_H(H2O) id 446 447 449 450 452 453 455 456 458 459 70 atoms in group subset_H(H2O) group subset_H(H2O) id 461 462 464 465 467 468 470 471 473 474 80 atoms in group subset_H(H2O) group subset_H(H2O) id 476 477 479 480 482 483 485 486 488 489 90 atoms in group subset_H(H2O) group subset_H(H2O) id 491 492 494 495 497 498 500 501 503 504 100 atoms in group subset_H(H2O) group subset_H(H2O) id 506 507 509 510 512 513 515 516 518 519 110 atoms in group subset_H(H2O) group subset_H(H2O) id 521 522 524 525 527 528 530 531 533 534 120 atoms in group subset_H(H2O) group subset_H(H2O) id 536 537 539 540 542 543 545 546 548 549 130 atoms in group subset_H(H2O) group subset_H(H2O) id 551 552 554 555 557 558 560 561 563 564 140 atoms in group subset_H(H2O) group subset_H(H2O) id 566 567 569 570 572 573 575 576 578 579 150 atoms in group subset_H(H2O) group subset_H(H2O) id 581 582 584 585 587 588 590 591 593 594 160 atoms in group subset_H(H2O) group subset_H(H2O) id 596 597 599 600 602 603 605 606 608 609 170 atoms in group subset_H(H2O) group subset_H(H2O) id 611 612 614 615 617 618 620 621 623 624 180 atoms in group subset_H(H2O) group subset_H(H2O) id 626 627 629 630 632 633 635 636 638 639 190 atoms in group subset_H(H2O) group subset_H(H2O) id 641 642 644 645 647 648 650 651 653 654 200 atoms in group subset_H(H2O) group subset_H(H2O) id 656 657 659 660 662 663 665 666 668 669 210 atoms in group subset_H(H2O) group subset_H(H2O) id 671 672 674 675 677 678 680 681 683 684 220 atoms in group subset_H(H2O) group subset_H(H2O) id 686 687 689 690 692 693 695 696 698 699 230 atoms in group subset_H(H2O) group subset_H(H2O) id 701 702 704 705 707 708 710 711 713 714 240 atoms in group subset_H(H2O) group subset_H(H2O) id 716 717 719 720 722 723 725 726 728 729 250 atoms in group subset_H(H2O) group subset_H(H2O) id 731 732 734 735 737 738 740 741 743 744 260 atoms in group subset_H(H2O) group subset_H(H2O) id 746 747 749 750 752 753 755 756 758 759 270 atoms in group subset_H(H2O) group subset_H(H2O) id 761 762 764 765 767 768 770 771 773 774 280 atoms in group subset_H(H2O) group subset_H(H2O) id 776 777 779 780 782 783 785 786 788 789 290 atoms in group subset_H(H2O) group subset_H(H2O) id 791 792 794 795 797 798 800 801 803 804 300 atoms in group subset_H(H2O) group subset_H(H2O) id 806 807 809 810 812 813 815 816 818 819 310 atoms in group subset_H(H2O) group subset_H(H2O) id 821 822 824 825 827 828 830 831 833 834 320 atoms in group subset_H(H2O) group subset_H(H2O) id 836 837 839 840 842 843 845 846 848 849 330 atoms in group subset_H(H2O) group subset_H(H2O) id 851 852 854 855 857 858 860 861 863 864 340 atoms in group subset_H(H2O) group subset_H(H2O) id 866 867 869 870 872 873 875 876 878 879 350 atoms in group subset_H(H2O) group subset_H(H2O) id 881 882 884 885 887 888 890 891 893 894 360 atoms in group subset_H(H2O) group subset_H(H2O) id 896 897 899 900 902 903 905 906 908 909 370 atoms in group subset_H(H2O) group subset_H(H2O) id 911 912 914 915 917 918 920 921 923 924 380 atoms in group subset_H(H2O) group subset_H(H2O) id 926 927 929 930 932 933 935 936 938 939 390 atoms in group subset_H(H2O) group subset_H(H2O) id 941 942 944 945 947 948 950 951 953 954 400 atoms in group subset_H(H2O) group subset_H(H2O) id 956 957 959 960 962 963 965 966 968 969 410 atoms in group subset_H(H2O) group subset_H(H2O) id 971 972 974 975 977 978 980 981 983 984 420 atoms in group subset_H(H2O) group subset_H(H2O) id 986 987 989 990 992 993 995 996 998 999 430 atoms in group subset_H(H2O) group subset_H(H2O) id 1001 1002 1004 1005 1007 1008 1010 1011 1013 1014 440 atoms in group subset_H(H2O) group subset_H(H2O) id 1016 1017 1019 1020 1022 1023 1025 1026 1028 1029 450 atoms in group subset_H(H2O) group subset_H(H2O) id 1031 1032 1034 1035 1037 1038 1040 1041 1043 1044 460 atoms in group subset_H(H2O) group subset_H(H2O) id 1046 1047 1049 1050 1052 1053 1055 1056 1058 1059 470 atoms in group subset_H(H2O) group subset_H(H2O) id 1061 1062 1064 1065 1067 1068 1070 1071 1073 1074 480 atoms in group subset_H(H2O) group subset_H(H2O) id 1076 1077 1079 1080 1082 1083 1085 1086 1088 1089 490 atoms in group subset_H(H2O) group subset_H(H2O) id 1091 1092 1094 1095 1097 1098 1100 1101 1103 1104 500 atoms in group subset_H(H2O) group subset_H(H2O) id 1106 1107 1109 1110 1112 1113 1115 1116 1118 1119 510 atoms in group subset_H(H2O) group subset_H(H2O) id 1121 1122 1124 1125 1127 1128 1130 1131 1133 1134 520 atoms in group subset_H(H2O) group subset_H(H2O) id 1136 1137 1139 1140 1142 1143 1145 1146 1148 1149 530 atoms in group subset_H(H2O) group subset_H(H2O) id 1151 1152 1154 1155 1157 1158 1160 1161 1163 1164 540 atoms in group subset_H(H2O) group subset_H(H2O) id 1166 1167 1169 1170 1172 1173 1175 1176 1178 1179 550 atoms in group subset_H(H2O) group subset_H(H2O) id 1181 1182 1184 1185 1187 1188 1190 1191 1193 1194 560 atoms in group subset_H(H2O) group subset_H(H2O) id 1196 1197 1199 1200 1202 1203 1205 1206 1208 1209 570 atoms in group subset_H(H2O) group subset_H(H2O) id 1211 1212 1214 1215 1217 1218 1220 1221 1223 1224 580 atoms in group subset_H(H2O) group subset_H(H2O) id 1226 1227 1229 1230 1232 1233 1235 1236 1238 1239 590 atoms in group subset_H(H2O) group subset_H(H2O) id 1241 1242 1244 1245 1247 1248 1250 1251 1253 1254 600 atoms in group subset_H(H2O) group subset_H(H2O) id 1256 1257 1259 1260 1262 1263 1265 1266 1268 1269 610 atoms in group subset_H(H2O) group subset_H(H2O) id 1271 1272 1274 1275 1277 1278 1280 1281 1283 1284 620 atoms in group subset_H(H2O) group subset_H(H2O) id 1286 1287 1289 1290 1292 1293 1295 1296 1298 1299 630 atoms in group subset_H(H2O) group subset_H(H2O) id 1301 1302 1304 1305 1307 1308 1310 1311 1313 1314 640 atoms in group subset_H(H2O) group subset_H(H2O) id 1316 1317 1319 1320 1322 1323 1325 1326 1328 1329 650 atoms in group subset_H(H2O) group subset_H(H2O) id 1331 1332 1334 1335 1337 1338 1340 1341 1343 1344 660 atoms in group subset_H(H2O) group subset_H(H2O) id 1346 1347 1349 1350 1352 1353 1355 1356 1358 1359 670 atoms in group subset_H(H2O) group subset_H(H2O) id 1361 1362 1364 1365 1367 1368 1370 1371 1373 1374 680 atoms in group subset_H(H2O) group subset_H(H2O) id 1376 1377 1379 1380 1382 1383 1385 1386 1388 1389 690 atoms in group subset_H(H2O) group subset_H(H2O) id 1391 1392 1394 1395 1397 1398 1400 1401 1403 1404 700 atoms in group subset_H(H2O) group subset_H(H2O) id 1406 1407 1409 1410 1412 1413 1415 1416 1418 1419 710 atoms in group subset_H(H2O) group subset_H(H2O) id 1421 1422 1424 1425 1427 1428 1430 1431 1433 1434 720 atoms in group subset_H(H2O) group subset_H(H2O) id 1436 1437 1439 1440 1442 1443 1445 1446 1448 1449 730 atoms in group subset_H(H2O) group subset_H(H2O) id 1451 1452 1454 1455 1457 1458 1460 1461 1463 1464 740 atoms in group subset_H(H2O) group subset_H(H2O) id 1466 1467 1469 1470 1472 1473 1475 1476 1478 1479 750 atoms in group subset_H(H2O) group subset_H(H2O) id 1481 1482 1484 1485 1487 1488 1490 1491 1493 1494 760 atoms in group subset_H(H2O) group subset_H(H2O) id 1496 1497 1499 1500 1502 1503 1505 1506 1508 1509 770 atoms in group subset_H(H2O) group subset_H(H2O) id 1511 1512 1514 1515 1517 1518 1520 1521 1523 1524 780 atoms in group subset_H(H2O) group subset_H(H2O) id 1526 1527 1529 1530 1532 1533 1535 1536 1538 1539 790 atoms in group subset_H(H2O) group subset_H(H2O) id 1541 1542 1544 1545 1547 1548 1550 1551 1553 1554 800 atoms in group subset_H(H2O) group subset_H(H2O) id 1556 1557 1559 1560 1562 1563 1565 1566 1568 1569 810 atoms in group subset_H(H2O) group subset_H(H2O) id 1571 1572 1574 1575 1577 1578 1580 1581 1583 1584 820 atoms in group subset_H(H2O) group subset_H(H2O) id 1586 1587 1589 1590 1592 1593 1595 1596 1598 1599 830 atoms in group subset_H(H2O) group subset_H(H2O) id 1601 1602 1604 1605 1607 1608 1610 1611 1613 1614 840 atoms in group subset_H(H2O) group subset_H(H2O) id 1616 1617 1619 1620 1622 1623 1625 1626 1628 1629 850 atoms in group subset_H(H2O) group subset_H(H2O) id 1631 1632 1634 1635 1637 1638 1640 1641 1643 1644 860 atoms in group subset_H(H2O) group subset_H(H2O) id 1646 1647 1649 1650 1652 1653 1655 1656 1658 1659 870 atoms in group subset_H(H2O) group subset_H(H2O) id 1661 1662 1664 1665 1667 1668 1670 1671 1673 1674 880 atoms in group subset_H(H2O) group subset_H(H2O) id 1676 1677 1679 1680 1682 1683 1685 1686 1688 1689 890 atoms in group subset_H(H2O) group subset_H(H2O) id 1691 1692 1694 1695 1697 1698 1700 1701 1703 1704 900 atoms in group subset_H(H2O) group subset_H(H2O) id 1706 1707 1709 1710 1712 1713 1715 1716 1718 1719 910 atoms in group subset_H(H2O) group subset_H(H2O) id 1721 1722 1724 1725 1727 1728 1730 1731 1733 1734 920 atoms in group subset_H(H2O) group subset_H(H2O) id 1736 1737 1739 1740 1742 1743 1745 1746 1748 1749 930 atoms in group subset_H(H2O) group subset_H(H2O) id 1751 1752 1754 1755 1757 1758 1760 1761 1763 1764 940 atoms in group subset_H(H2O) group subset_H(H2O) id 1766 1767 1769 1770 1772 1773 1775 1776 1778 1779 950 atoms in group subset_H(H2O) group subset_H(H2O) id 1781 1782 1784 1785 1787 1788 1790 1791 1793 1794 960 atoms in group subset_H(H2O) group subset_H(H2O) id 1796 1797 1799 1800 1802 1803 1805 1806 1808 1809 970 atoms in group subset_H(H2O) group subset_H(H2O) id 1811 1812 1814 1815 1817 1818 1820 1821 1823 1824 980 atoms in group subset_H(H2O) group subset_H(H2O) id 1826 1827 1829 1830 1832 1833 1835 1836 1838 1839 990 atoms in group subset_H(H2O) group subset_H(H2O) id 1841 1842 1844 1845 1847 1848 1850 1851 1853 1854 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 1856 1857 1859 1860 1862 1863 1865 1866 1868 1869 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 1871 1872 1874 1875 1877 1878 1880 1881 1883 1884 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 1886 1887 1889 1890 1892 1893 1895 1896 1898 1899 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 1901 1902 1904 1905 1907 1908 1910 1911 1913 1914 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 1916 1917 1919 1920 1922 1923 1925 1926 1928 1929 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 1931 1932 1934 1935 1937 1938 1940 1941 1943 1944 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 1946 1947 1949 1950 1952 1953 1955 1956 1958 1959 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 1961 1962 1964 1965 1967 1968 1970 1971 1973 1974 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 1976 1977 1979 1980 1982 1983 1985 1986 1988 1989 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 1991 1992 1994 1995 1997 1998 2000 2001 2003 2004 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 2006 2007 2009 2010 2012 2013 2015 2016 2018 2019 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 2021 2022 2024 2025 2027 2028 2030 2031 2033 2034 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 2036 2037 2039 2040 2042 2043 2045 2046 2048 2049 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 2051 2052 2054 2055 2057 2058 2060 2061 2063 2064 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 2066 2067 2069 2070 2072 2073 2075 2076 2078 2079 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 2081 2082 2084 2085 2087 2088 2090 2091 2093 2094 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 2096 2097 2099 2100 2102 2103 2105 2106 2108 2109 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 2111 2112 2114 2115 2117 2118 2120 2121 2123 2124 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 2126 2127 2129 2130 2132 2133 2135 2136 2138 2139 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 2141 2142 2144 2145 2147 2148 2150 2151 2153 2154 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 2156 2157 2159 2160 2162 2163 2165 2166 2168 2169 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 2171 2172 2174 2175 2177 2178 2180 2181 2183 2184 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 2186 2187 2189 2190 2192 2193 2195 2196 2198 2199 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 2201 2202 2204 2205 2207 2208 2210 2211 2213 2214 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 2216 2217 2219 2220 2222 2223 2225 2226 2228 2229 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 2231 2232 2234 2235 2237 2238 2240 2241 2243 2244 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 2246 2247 2249 2250 2252 2253 2255 2256 2258 2259 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 2261 2262 2264 2265 2267 2268 2270 2271 2273 2274 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 2276 2277 2279 2280 2282 2283 2285 2286 2288 2289 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 2291 2292 2294 2295 2297 2298 2300 2301 2303 2304 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 2306 2307 2309 2310 2312 2313 2315 2316 2318 2319 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 2321 2322 2324 2325 2327 2328 2330 2331 2333 2334 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 2336 2337 2339 2340 2342 2343 2345 2346 2348 2349 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 2351 2352 2354 2355 2357 2358 2360 2361 2363 2364 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 2366 2367 2369 2370 2372 2373 2375 2376 2378 2379 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 2381 2382 2384 2385 2387 2388 2390 2391 2393 2394 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 2396 2397 2399 2400 2402 2403 2405 2406 2408 2409 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 2411 2412 2414 2415 2417 2418 2420 2421 2423 2424 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 2426 2427 2429 2430 2432 2433 2435 2436 2438 2439 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 2441 2442 2444 2445 2447 2448 2450 2451 2453 2454 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 2456 2457 2459 2460 2462 2463 2465 2466 2468 2469 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 2471 2472 2474 2475 2477 2478 2480 2481 2483 2484 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 2486 2487 2489 2490 2492 2493 2495 2496 2498 2499 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 2501 2502 2504 2505 2507 2508 2510 2511 2513 2514 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 2516 2517 2519 2520 2522 2523 2525 2526 2528 2529 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 2531 2532 2534 2535 2537 2538 2540 2541 2543 2544 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 2546 2547 2549 2550 2552 2553 2555 2556 2558 2559 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 2561 2562 2564 2565 2567 2568 2570 2571 2573 2574 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 2576 2577 2579 2580 2582 2583 2585 2586 2588 2589 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 2591 2592 2594 2595 2597 2598 2600 2601 2603 2604 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 2606 2607 2609 2610 2612 2613 2615 2616 2618 2619 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 2621 2622 2624 2625 2627 2628 2630 2631 2633 2634 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 2636 2637 2639 2640 2642 2643 2645 2646 2648 2649 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 2651 2652 2654 2655 2657 2658 2660 2661 2663 2664 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 2666 2667 2669 2670 2672 2673 2675 2676 2678 2679 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 2681 2682 2684 2685 2687 2688 2690 2691 2693 2694 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 2696 2697 2699 2700 2702 2703 2705 2706 2708 2709 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 2711 2712 2714 2715 2717 2718 2720 2721 2723 2724 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 2726 2727 2729 2730 2732 2733 2735 2736 2738 2739 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 2741 2742 2744 2745 2747 2748 2750 2751 2753 2754 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 2756 2757 2759 2760 2762 2763 2765 2766 2768 2769 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 2771 2772 2774 2775 2777 2778 2780 2781 2783 2784 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 2786 2787 2789 2790 2792 2793 2795 2796 2798 2799 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 2801 2802 2804 2805 2807 2808 2810 2811 2813 2814 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 2816 2817 2819 2820 2822 2823 2825 2826 2828 2829 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 2831 2832 2834 2835 2837 2838 2840 2841 2843 2844 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 2846 2847 2849 2850 2852 2853 2855 2856 2858 2859 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 2861 2862 2864 2865 2867 2868 2870 2871 2873 2874 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 2876 2877 2879 2880 2882 2883 2885 2886 2888 2889 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 2891 2892 2894 2895 2897 2898 2900 2901 2903 2904 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 2906 2907 2909 2910 2912 2913 2915 2916 2918 2919 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 2921 2922 2924 2925 2927 2928 2930 2931 2933 2934 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 2936 2937 2939 2940 2942 2943 2945 2946 2948 2949 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 2951 2952 2954 2955 2957 2958 2960 2961 2963 2964 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 2966 2967 2969 2970 2972 2973 2975 2976 2978 2979 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 2981 2982 2984 2985 2987 2988 2990 2991 2993 2994 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 2996 2997 2999 3000 3002 3003 3005 3006 3008 3009 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 3011 3012 3014 3015 3017 3018 3020 3021 3023 3024 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 3026 3027 3029 3030 3032 3033 3035 3036 3038 3039 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 3041 3042 3044 3045 3047 3048 3050 3051 3053 3054 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 3056 3057 3059 3060 3062 3063 3065 3066 3068 3069 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 3071 3072 3074 3075 3077 3078 3080 3081 3083 3084 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 3086 3087 3089 3090 3092 3093 3095 3096 3098 3099 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 3101 3102 3104 3105 3107 3108 3110 3111 3113 3114 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 3116 3117 3119 3120 3122 3123 3125 3126 3128 3129 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 3131 3132 3134 3135 3137 3138 3140 3141 3143 3144 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 3146 3147 3149 3150 3152 3153 3155 3156 3158 3159 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 3161 3162 3164 3165 3167 3168 3170 3171 3173 3174 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 3176 3177 3179 3180 3182 3183 3185 3186 3188 3189 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 3191 3192 3194 3195 3197 3198 3200 3201 3203 3204 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 3206 3207 3209 3210 3212 3213 3215 3216 3218 3219 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 3221 3222 3224 3225 3227 3228 3230 3231 3233 3234 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 3236 3237 3239 3240 3242 3243 3245 3246 3248 3249 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 3251 3252 3254 3255 3257 3258 3260 3261 3263 3264 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 3266 3267 3269 3270 3272 3273 3275 3276 3278 3279 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 3281 3282 3284 3285 3287 3288 3290 3291 3293 3294 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 3296 3297 3299 3300 3302 3303 3305 3306 3308 3309 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 3311 3312 3314 3315 3317 3318 3320 3321 3323 3324 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 3326 3327 3329 3330 3332 3333 3335 3336 3338 3339 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 3341 3342 3344 3345 3347 3348 3350 3351 3353 3354 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 3356 3357 3359 3360 3362 3363 3365 3366 3368 3369 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 3371 3372 3374 3375 3377 3378 3380 3381 3383 3384 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 3386 3387 3389 3390 3392 3393 3395 3396 3398 3399 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 3401 3402 3404 3405 3407 3408 3410 3411 3413 3414 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 3416 3417 3419 3420 3422 3423 3425 3426 3428 3429 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 3431 3432 3434 3435 3437 3438 3440 3441 3443 3444 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 3446 3447 3449 3450 3452 3453 3455 3456 3458 3459 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 3461 3462 3464 3465 3467 3468 3470 3471 3473 3474 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 3476 3477 3479 3480 3482 3483 3485 3486 3488 3489 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 3491 3492 3494 3495 3497 3498 3500 3501 3503 3504 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 3506 3507 3509 3510 3512 3513 3515 3516 3518 3519 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 3521 3522 3524 3525 3527 3528 3530 3531 3533 3534 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 3536 3537 3539 3540 3542 3543 3545 3546 3548 3549 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 3551 3552 3554 3555 3557 3558 3560 3561 3563 3564 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 3566 3567 3569 3570 3572 3573 3575 3576 3578 3579 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 3581 3582 3584 3585 3587 3588 3590 3591 3593 3594 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 3596 3597 3599 3600 3602 3603 3605 3606 3608 3609 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 3611 3612 3614 3615 3617 3618 3620 3621 3623 3624 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 3626 3627 3629 3630 3632 3633 3635 3636 3638 3639 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 3641 3642 3644 3645 3647 3648 3650 3651 3653 3654 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 3656 3657 3659 3660 3662 3663 3665 3666 3668 3669 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 3671 3672 3674 3675 3677 3678 3680 3681 3683 3684 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 3686 3687 3689 3690 3692 3693 3695 3696 3698 3699 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 3701 3702 3704 3705 3707 3708 3710 3711 3713 3714 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 3716 3717 3719 3720 3722 3723 3725 3726 3728 3729 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 3731 3732 3734 3735 3737 3738 3740 3741 3743 3744 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 3746 3747 3749 3750 3752 3753 3755 3756 3758 3759 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 3761 3762 3764 3765 3767 3768 3770 3771 3773 3774 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 3776 3777 3779 3780 3782 3783 3785 3786 3788 3789 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 3791 3792 3794 3795 3797 3798 3800 3801 3803 3804 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 3806 3807 3809 3810 3812 3813 3815 3816 3818 3819 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 3821 3822 3824 3825 3827 3828 3830 3831 3833 3834 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 3836 3837 3839 3840 3842 3843 3845 3846 3848 3849 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 3851 3852 3854 3855 3857 3858 3860 3861 3863 3864 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 3866 3867 3869 3870 3872 3873 3875 3876 3878 3879 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 3881 3882 3884 3885 3887 3888 3890 3891 3893 3894 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 3896 3897 3899 3900 3902 3903 3905 3906 3908 3909 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 3911 3912 3914 3915 3917 3918 3920 3921 3923 3924 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 3926 3927 3929 3930 3932 3933 3935 3936 3938 3939 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 3941 3942 3944 3945 3947 3948 3950 3951 3953 3954 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 3956 3957 3959 3960 3962 3963 3965 3966 3968 3969 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 3971 3972 3974 3975 3977 3978 3980 3981 3983 3984 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 3986 3987 3989 3990 3992 3993 3995 3996 3998 3999 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 4001 4002 4004 4005 4007 4008 4010 4011 4013 4014 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 4016 4017 4019 4020 4022 4023 4025 4026 4028 4029 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 4031 4032 4034 4035 4037 4038 4040 4041 4043 4044 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 4046 4047 4049 4050 4052 4053 4055 4056 4058 4059 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 4061 4062 4064 4065 4067 4068 4070 4071 4073 4074 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 4076 4077 4079 4080 4082 4083 4085 4086 4088 4089 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 4091 4092 4094 4095 4097 4098 4100 4101 4103 4104 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 4106 4107 4109 4110 4112 4113 4115 4116 4118 4119 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 4121 4122 4124 4125 4127 4128 4130 4131 4133 4134 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 4136 4137 4139 4140 4142 4143 4145 4146 4148 4149 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 4151 4152 4154 4155 4157 4158 4160 4161 4163 4164 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 4166 4167 4169 4170 4172 4173 4175 4176 4178 4179 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 4181 4182 4184 4185 4187 4188 4190 4191 4193 4194 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 4196 4197 4199 4200 4202 4203 4205 4206 4208 4209 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 4211 4212 4214 4215 4217 4218 4220 4221 4223 4224 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 4226 4227 4229 4230 4232 4233 4235 4236 4238 4239 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 4241 4242 4244 4245 4247 4248 4250 4251 4253 4254 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 4256 4257 4259 4260 4262 4263 4265 4266 4268 4269 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 4271 4272 4274 4275 4277 4278 4280 4281 4283 4284 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 4286 4287 4289 4290 4292 4293 4295 4296 4298 4299 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 4301 4302 4304 4305 4307 4308 4310 4311 4313 4314 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 4316 4317 4319 4320 4322 4323 4325 4326 4328 4329 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 4331 4332 4334 4335 4337 4338 4340 4341 4343 4344 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 4346 4347 4349 4350 4352 4353 4355 4356 4358 4359 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 4361 4362 4364 4365 4367 4368 4370 4371 4373 4374 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 4376 4377 4379 4380 4382 4383 4385 4386 4388 4389 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 4391 4392 4394 4395 4397 4398 4400 4401 4403 4404 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 4406 4407 4409 4410 4412 4413 4415 4416 4418 4419 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 4421 4422 4424 4425 4427 4428 4430 4431 4433 4434 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 4436 4437 4439 4440 4442 4443 4445 4446 4448 4449 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 4451 4452 4454 4455 4457 4458 4460 4461 4463 4464 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 4466 4467 4469 4470 4472 4473 4475 4476 4478 4479 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 4481 4482 4484 4485 4487 4488 4490 4491 4493 4494 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 4496 4497 4499 4500 4502 4503 4505 4506 4508 4509 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 4511 4512 4514 4515 4517 4518 4520 4521 4523 4524 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 4526 4527 4529 4530 4532 4533 4535 4536 4538 4539 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 4541 4542 4544 4545 4547 4548 4550 4551 4553 4554 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 4556 4557 4559 4560 4562 4563 4565 4566 4568 4569 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 4571 4572 4574 4575 4577 4578 4580 4581 4583 4584 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 4586 4587 4589 4590 4592 4593 4595 4596 4598 4599 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 4601 4602 4604 4605 4607 4608 4610 4611 4613 4614 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 4616 4617 4619 4620 4622 4623 4625 4626 4628 4629 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 4631 4632 4634 4635 4637 4638 4640 4641 4643 4644 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 4646 4647 4649 4650 4652 4653 4655 4656 4658 4659 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 4661 4662 4664 4665 4667 4668 4670 4671 4673 4674 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 4676 4677 4679 4680 4682 4683 4685 4686 4688 4689 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 4691 4692 4694 4695 4697 4698 4700 4701 4703 4704 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 4706 4707 4709 4710 4712 4713 4715 4716 4718 4719 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 4721 4722 4724 4725 4727 4728 4730 4731 4733 4734 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 4736 4737 4739 4740 4742 4743 4745 4746 4748 4749 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 4751 4752 4754 4755 4757 4758 4760 4761 4763 4764 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 4766 4767 4769 4770 4772 4773 4775 4776 4778 4779 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 4781 4782 4784 4785 4787 4788 4790 4791 4793 4794 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 4796 4797 4799 4800 4802 4803 4805 4806 4808 4809 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 4811 4812 4814 4815 4817 4818 4820 4821 4823 4824 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 4826 4827 4829 4830 4832 4833 4835 4836 4838 4839 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 4841 4842 4844 4845 4847 4848 4850 4851 4853 4854 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 4856 4857 4859 4860 4862 4863 4865 4866 4868 4869 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 4871 4872 4874 4875 4877 4878 4880 4881 4883 4884 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 4886 4887 4889 4890 4892 4893 4895 4896 4898 4899 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 4901 4902 4904 4905 4907 4908 4910 4911 4913 4914 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 4916 4917 4919 4920 4922 4923 4925 4926 4928 4929 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 4931 4932 4934 4935 4937 4938 4940 4941 4943 4944 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 4946 4947 4949 4950 4952 4953 4955 4956 4958 4959 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 4961 4962 4964 4965 4967 4968 4970 4971 4973 4974 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 4976 4977 4979 4980 4982 4983 4985 4986 4988 4989 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 4991 4992 4994 4995 4997 4998 5000 5001 5003 5004 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 5006 5007 5009 5010 5012 5013 5015 5016 5018 5019 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 5021 5022 5024 5025 5027 5028 5030 5031 5033 5034 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 5036 5037 5039 5040 5042 5043 5045 5046 5048 5049 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 5051 5052 5054 5055 5057 5058 5060 5061 5063 5064 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 5066 5067 5069 5070 5072 5073 5075 5076 5078 5079 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 5081 5082 5084 5085 5087 5088 5090 5091 5093 5094 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 5096 5097 5099 5100 5102 5103 5105 5106 5108 5109 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 5111 5112 5114 5115 5117 5118 5120 5121 5123 5124 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 5126 5127 5129 5130 5132 5133 5135 5136 5138 5139 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 5141 5142 5144 5145 5147 5148 5150 5151 5153 5154 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 5156 5157 5159 5160 5162 5163 5165 5166 5168 5169 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 5171 5172 5174 5175 5177 5178 5180 5181 5183 5184 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 5186 5187 5189 5190 5192 5193 5195 5196 5198 5199 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 5201 5202 5204 5205 5207 5208 5210 5211 5213 5214 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 5216 5217 5219 5220 5222 5223 5225 5226 5228 5229 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 5231 5232 5234 5235 5237 5238 5240 5241 5243 5244 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 5246 5247 5249 5250 5252 5253 5255 5256 5258 5259 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 5261 5262 5264 5265 5267 5268 5270 5271 5273 5274 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 5276 5277 5279 5280 5282 5283 5285 5286 5288 5289 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 5291 5292 5294 5295 5297 5298 5300 5301 5303 5304 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 5306 5307 5309 5310 5312 5313 5315 5316 5318 5319 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 5321 5322 5324 5325 5327 5328 5330 5331 5333 5334 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 5336 5337 5339 5340 5342 5343 5345 5346 5348 5349 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 5351 5352 5354 5355 5357 5358 5360 5361 5363 5364 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 5366 5367 5369 5370 5372 5373 5375 5376 5378 5379 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 5381 5382 5384 5385 5387 5388 5390 5391 5393 5394 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 5396 5397 5399 5400 5402 5403 5405 5406 5408 5409 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 5411 5412 3372 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) = 0.2523426 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0035628778 estimated relative force accuracy = 1.0729501e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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) = 11.6 | 11.63 | 11.65 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 4639.5175 15320.821 57361.412 56552.916 1.1121793 -50609.553 -72831.078 -48643.606 2743.6619 3779.3257 4620.5602 39620.166 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -1.7053026e-12 2.7284841e-12 -3.6379788e-12 100 49.700929 236.0928 -2374.686 56552.916 1.1121793 2462.4606 2091.2573 2570.3402 -8.1467268 345.83642 130.43392 -55776.392 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -7.1054274e-14 1.2008172e-12 -2.1467272e-12 200 12.617213 94.513008 -2804.3227 56552.916 1.1121793 2551.3369 2897.067 2964.564 122.25212 37.014502 -74.774623 -58071.536 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.2221335e-12 -1.1581847e-12 1.3624657e-12 300 7.9654111 51.364868 -2967.8011 56552.916 1.1121793 2612.905 3112.0068 3178.4914 -142.15652 22.850418 6.3879658 -58681.662 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.4026115e-12 3.7232439e-12 3.6060044e-13 400 11.154405 57.355951 -2968.2863 56552.916 1.1121793 2660.1399 2923.2943 3321.4247 -157.08602 -127.59442 65.580311 -58953.2 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.1796787e-13 -1.3322676e-12 1.6999735e-12 500 3.8215783 27.634573 -3198.9094 56552.916 1.1121793 2918.2396 3176.651 3501.8377 1.6813051 -99.977308 5.8800002 -59095.232 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -7.2364337e-13 -1.4370727e-12 -5.8619776e-14 600 2.5696829 15.770533 -3378.4489 56552.916 1.1121793 3154.0424 3243.0333 3738.2711 94.790848 -13.784338 -110.55322 -59182.724 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.8065549e-12 -2.8030911e-12 -1.438849e-12 700 4.0120864 17.481341 -3360.3561 56552.916 1.1121793 3162.7782 3280.5336 3637.7565 118.651 70.228108 -80.665738 -59226.98 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.4512835e-12 -1.7985613e-13 1.7941204e-13 800 2.5631167 12.211725 -3269.2326 56552.916 1.1121793 2973.0971 3157.778 3676.8227 212.29568 29.049031 -125.67216 -59262.265 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -1.398881e-13 1.7212898e-12 -2.2826185e-13 900 1.8268457 10.128374 -3229.2937 56552.916 1.1121793 2974.2222 3088.9852 3624.6736 239.04827 -5.6294399 -143.71765 -59284.905 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.8624659e-13 -9.796608e-13 -3.2549519e-12 1000 0.92779518 5.6375332 -3247.4881 56552.916 1.1121793 3017.9895 3094.2258 3630.249 264.97431 7.0569152 -115.58995 -59298.159 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.0115242e-12 1.6742163e-13 -2.8910208e-12 1100 1.7504131 6.5831667 -3244.8855 56552.916 1.1121793 2964.6028 3159.5874 3610.4663 246.31293 -17.670976 -124.86821 -59310.585 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -2.1066482e-12 1.5276669e-13 -6.7945649e-14 1200 5.0767576 14.253447 -3253.3912 56552.916 1.1121793 3003.2459 3179.0765 3577.8511 247.98164 -19.384936 -211.31022 -59317.749 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.4039438e-13 1.165068e-12 -5.6177285e-13 1300 4.2752197 17.36141 -3268.3196 56552.916 1.1121793 2995.3092 3230.2865 3579.3631 282.70032 -8.3271738 -244.82873 -59332.785 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -8.7085894e-13 -1.0185186e-12 -1.3824497e-12 1400 0.65892968 6.0543847 -3283.141 56552.916 1.1121793 3027.9704 3263.6973 3557.7554 240.46853 -8.2880404 -226.71138 -59340.771 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -2.3003821e-13 1.2162493e-13 9.7721831e-13 1500 0.5117718 3.2318889 -3284.9896 56552.916 1.1121793 3011.3881 3274.5719 3569.0087 246.73326 -55.45774 -221.47845 -59344.823 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 3.53928e-12 -2.2726265e-13 -4.1011639e-13 1600 0.33077841 2.4845371 -3290.7222 56552.916 1.1121793 2997.5806 3294.1375 3580.4483 237.79509 -63.243124 -211.12144 -59345.883 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 3.7553294e-13 -1.1504131e-12 -7.3541173e-13 1640 0.083526998 0.97087558 -3287.0586 56552.916 1.1121793 2994.4813 3293.845 3572.8495 239.67573 -65.052407 -211.70021 -59345.98 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.8447023e-13 -1.4451218e-12 -2.001399e-12 Loop time of 42.3906 on 8 procs for 1640 steps with 5412 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 39620.1657832042 -59345.9785397663 -59345.9797891683 Force two-norm initial, final = 15320.821 0.97087558 Force max component initial, final = 4639.5175 0.083526998 Final line search alpha, max atom move = 0.0011373434 9.4998878e-05 Iterations, force evaluations = 1640 3321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.469 | 33.799 | 35.692 | 15.3 | 79.73 Bond | 0.10435 | 0.11252 | 0.12202 | 1.9 | 0.27 Kspace | 4.9729 | 6.8574 | 8.181 | 33.8 | 16.18 Neigh | 0.62218 | 0.62316 | 0.62419 | 0.1 | 1.47 Comm | 0.78814 | 0.79956 | 0.81159 | 0.9 | 1.89 Output | 0.0038052 | 0.0038405 | 0.004066 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1953 | | | 0.46 Nlocal: 676.5 ave 695 max 652 min Histogram: 2 0 0 1 0 1 0 1 1 2 Nghost: 9410 ave 9516 max 9313 min Histogram: 2 0 0 3 0 0 0 1 0 2 Neighs: 371812 ave 388582 max 364163 min Histogram: 2 2 1 1 1 0 0 0 0 1 Total # of neighbors = 2974495 Ave neighs/atom = 549.61105 Ave special neighs/atom = 1.8691796 Neighbor list builds = 56 Dangerous builds = 5 undump sci log 2.3_Velocities.out #------------------------------------------------------------------------------- # Stage 2.3: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.4_NPT.out #------------------------------------------------------------------------------- # Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K # Pressure 1 bar #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 1 b 1 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1686 = # 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) = 0.2523426 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0035628778 estimated relative force accuracy = 1.0729501e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 0.999579 0.0521562 5058 1 97.7464 9.07353 1686 Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.43 | 11.75 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 -1330.9921 56552.916 1.1121793 433.17052 0 0 0 0 11386.239 31174.552 -109.39203 -104265.35 -61704.555 4809.7165 SHAKE stats (type/ave/delta/count) on step 50000 1 0.970019 1.33311e-06 5058 1 103.7 0.000141439 1686 SHAKE stats (type/ave/delta/count) on step 100000 1 0.969851 1.17309e-06 5058 1 103.7 0.000114364 1686 SHAKE stats (type/ave/delta/count) on step 150000 1 0.970044 1.26402e-06 5058 1 103.7 9.6057e-05 1686 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.36547e-06 5058 1 103.7 9.50963e-05 1686 SHAKE stats (type/ave/delta/count) on step 250000 1 0.970096 1.85377e-06 5058 1 103.7 0.000121349 1686 SHAKE stats (type/ave/delta/count) on step 300000 1 0.970071 1.63968e-06 5058 1 103.7 0.000115234 1686 SHAKE stats (type/ave/delta/count) on step 350000 1 0.970035 1.15897e-06 5058 1 103.7 9.02152e-05 1686 SHAKE stats (type/ave/delta/count) on step 400000 1 0.969976 1.09031e-06 5058 1 103.7 9.24998e-05 1686 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97007 1.47529e-06 5058 1 103.7 0.000108762 1686 SHAKE stats (type/ave/delta/count) on step 500000 1 0.970005 1.14055e-06 5058 1 103.7 8.81232e-05 1686 SHAKE stats (type/ave/delta/count) on step 550000 1 0.96997 1.18757e-06 5058 1 103.7 0.000104259 1686 SHAKE stats (type/ave/delta/count) on step 600000 1 0.969986 1.39811e-06 5058 1 103.7 0.000107991 1686 SHAKE stats (type/ave/delta/count) on step 650000 1 0.969959 1.40892e-06 5058 1 103.7 0.0001125 1686 SHAKE stats (type/ave/delta/count) on step 700000 1 0.970026 1.33167e-06 5058 1 103.7 0.000116583 1686 SHAKE stats (type/ave/delta/count) on step 750000 1 0.970023 1.02882e-06 5058 1 103.7 9.02783e-05 1686 SHAKE stats (type/ave/delta/count) on step 800000 1 0.96998 1.17079e-06 5058 1 103.7 9.72427e-05 1686 SHAKE stats (type/ave/delta/count) on step 850000 1 0.96999 1.57539e-06 5058 1 103.7 0.000114683 1686 SHAKE stats (type/ave/delta/count) on step 900000 1 0.969966 1.1599e-06 5058 1 103.7 9.27914e-05 1686 SHAKE stats (type/ave/delta/count) on step 950000 1 0.970033 1.36625e-06 5058 1 103.7 0.000113348 1686 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.969946 1.25981e-06 5058 1 103.7 9.83854e-05 1686 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.969962 1.00672e-06 5058 1 103.7 8.96909e-05 1686 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.970192 1.92497e-06 5058 1 103.7 0.000163169 1686 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.969924 1.09147e-06 5058 1 103.7 0.000102165 1686 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.969991 1.34649e-06 5058 1 103.7 0.000140824 1686 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.970037 1.30134e-06 5058 1 103.7 9.63951e-05 1686 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.969982 1.21188e-06 5058 1 103.7 0.000102513 1686 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.970088 1.19328e-06 5058 1 103.7 9.74606e-05 1686 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.97 1.2978e-06 5058 1 103.7 9.86356e-05 1686 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.969979 1.4769e-06 5058 1 103.7 0.000110953 1686 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.970059 1.08516e-06 5058 1 103.7 8.71743e-05 1686 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.970066 1.90175e-06 5058 1 103.7 0.000139166 1686 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.970058 1.3379e-06 5058 1 103.7 9.85537e-05 1686 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.969888 1.52285e-06 5058 1 103.7 0.000153026 1686 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.970026 1.21077e-06 5058 1 103.7 0.000110098 1686 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.969943 1.15351e-06 5058 1 103.7 8.89706e-05 1686 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.970026 1.14305e-06 5058 1 103.7 0.000108614 1686 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.969968 1.36925e-06 5058 1 103.7 9.45523e-05 1686 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.969904 1.22584e-06 5058 1 103.7 0.000100555 1686 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.970049 1.1765e-06 5058 1 103.7 0.000106182 1686 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.970033 1.57573e-06 5058 1 103.7 9.473e-05 1686 2000000 2000000 36.458517 58970.053 1.066592 300.10649 0 0 0 0 8243.6378 42127.853 -104.90813 -104250.91 -53879.423 3332.2376 Loop time of 27192.7 on 8 procs for 2000000 steps with 5412 atoms Performance: 6.355 ns/day, 3.777 hours/ns, 73.549 timesteps/s 98.9% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18128 | 19438 | 20396 | 523.2 | 71.48 Bond | 2.9102 | 3.2294 | 3.6235 | 11.7 | 0.01 Kspace | 3459.7 | 4417.2 | 5727.1 |1096.3 | 16.24 Neigh | 1139.1 | 1140 | 1141 | 2.1 | 4.19 Comm | 468.85 | 470.56 | 472.51 | 4.9 | 1.73 Output | 0.013782 | 0.014736 | 0.01551 | 0.5 | 0.00 Modify | 1430.8 | 1536.5 | 1669.8 | 264.5 | 5.65 Other | | 187.6 | | | 0.69 Nlocal: 676.5 ave 691 max 663 min Histogram: 1 1 1 0 2 0 0 2 0 1 Nghost: 9118.75 ave 9165 max 9073 min Histogram: 1 1 0 2 0 1 0 1 1 1 Neighs: 356630 ave 382127 max 331118 min Histogram: 1 1 0 0 1 2 1 1 0 1 Total # of neighbors = 2853040 Ave neighs/atom = 527.16925 Ave special neighs/atom = 1.8691796 Neighbor list builds = 101496 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) = 0.25147892 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0037149235 estimated relative force accuracy = 1.1187382e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 0.970033 1.57573e-06 5058 1 103.7 9.473e-05 1686 Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.57 | 11.78 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 227.69355 58970.053 1.066592 300.10649 0 0 0 0 8243.6378 41772.073 -104.90813 -103895.14 -53879.426 3332.2376 Loop time of 3.383e-06 on 8 procs for 0 steps with 5412 atoms 133.0% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 3.383e-06 | | |100.00 Nlocal: 676.5 ave 691 max 663 min Histogram: 1 1 1 0 2 0 0 2 0 1 Nghost: 9118.75 ave 9165 max 9073 min Histogram: 1 1 0 2 0 1 0 1 1 1 Neighs: 356630 ave 382127 max 331118 min Histogram: 1 1 0 0 1 2 1 1 0 1 Total # of neighbors = 2853040 Ave neighs/atom = 527.16925 Ave special neighs/atom = 1.8691796 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 7:33:55