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 (40.27292 40.27292 123) 1 by 2 by 4 MPI processor grid reading atoms ... 6593 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 4370 bonds reading angles ... 2337 angles reading impropers ... 152 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.039 seconds include parameters.dat bond_coeff 1 0.97 563.28 -1428.2 1902.1 # h* o* bond_coeff 2 1.5325 277.56 -433.25 2922.8 # o1S- s4o- angle_coeff 1 103.7 49.84 -11.6 -8 # h* o* h* angle_coeff 2 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S- dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx improper_coeff 1 0 0 # * s_ * * angle_coeff 1 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 2 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 1 ba 22.35 22.35 0.97 0.97 # h* o* h* angle_coeff 2 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S- dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * * pair_coeff 1 1 0 1.098 # hw - pair_coeff 2 2 0.3828 2.494 # Na+ - pair_coeff 3 3 0.148 3.7824 # o* - pair_coeff 4 4 0.1436 3.6173 # o1S- - pair_coeff 5 5 0.24 4.08 # s4o- - neighbor 2.0 bin neigh_modify delay 0 every 1 check yes kspace_style pppm 0.00001 variable R equal 0.00198722 variable sysvol equal vol variable sysmass equal mass(all)/6.0221367e+23 variable sysdensity equal v_sysmass/v_sysvol/1.0e-24 variable coulomb equal ecoul+elong variable etotal equal etotal variable pe equal pe variable ke equal ke variable evdwl equal evdwl variable epair equal epair variable ebond equal ebond variable eangle equal eangle variable edihed equal edihed variable eimp equal eimp variable lx equal lx variable ly equal ly variable lz equal lz variable Nthermo equal 0 variable cella equal lx variable cellb equal sqrt(ly*ly+xy*xy) variable cellc equal sqrt(lz*lz+xz*xz+yz*yz) variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc)) variable cellbeta equal acos(xz/v_cellc) variable cellgamma equal acos(xy/v_cellb) variable p equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pyz equal pyz variable pxz equal pxz variable pxy equal pxy variable sxx equal -pxx variable syy equal -pyy variable szz equal -pzz variable syz equal -pyz variable sxz equal -pxz variable sxy equal -pxy variable fmax equal fmax variable fnorm equal fnorm variable time equal step*dt+0.000001 variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz) thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo_modify flush yes # # Set up the fixed and movable groups # group movable union all 6593 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_Na_1 id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Na_1 group subset_Na_1 id 11 12 13 14 15 16 17 18 19 20 20 atoms in group subset_Na_1 group subset_Na_1 id 21 22 23 24 25 26 27 28 29 30 30 atoms in group subset_Na_1 group subset_Na_1 id 31 32 33 34 35 36 37 38 39 40 40 atoms in group subset_Na_1 group subset_Na_1 id 41 42 43 44 45 46 47 48 49 50 50 atoms in group subset_Na_1 group subset_Na_1 id 51 52 53 54 55 56 57 58 59 60 60 atoms in group subset_Na_1 group subset_Na_1 id 61 62 63 64 65 66 67 68 69 70 70 atoms in group subset_Na_1 group subset_Na_1 id 71 72 73 74 75 76 76 atoms in group subset_Na_1 group subset_O(H2O)_1 id 77 80 83 86 89 92 95 98 101 104 10 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 107 110 113 116 119 122 125 128 131 134 20 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 137 140 143 146 149 152 155 158 161 164 30 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 167 170 173 176 179 182 185 188 191 194 40 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 197 200 203 206 209 212 215 218 221 224 50 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 227 230 233 236 239 242 245 248 251 254 60 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 257 260 263 266 269 272 275 278 281 284 70 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 287 290 293 296 299 302 305 308 311 314 80 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 317 320 323 326 329 332 335 338 341 344 90 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 347 350 353 356 359 362 365 368 371 374 100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 377 380 383 386 389 392 395 398 401 404 110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 407 410 413 416 419 422 425 428 431 434 120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 437 440 443 446 449 452 455 458 461 464 130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 467 470 473 476 479 482 485 488 491 494 140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 497 500 503 506 509 512 515 518 521 524 150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 527 530 533 536 539 542 545 548 551 554 160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 557 560 563 566 569 572 575 578 581 584 170 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 587 590 593 596 599 602 605 608 611 614 180 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 617 620 623 626 629 632 635 638 641 644 190 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 647 650 653 656 659 662 665 668 671 674 200 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 677 680 683 686 689 692 695 698 701 704 210 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 707 710 713 716 719 722 725 728 731 734 220 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 737 740 743 746 749 752 755 758 761 764 230 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 767 770 773 776 779 782 785 788 791 794 240 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 797 800 803 806 809 812 815 818 821 824 250 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 827 830 833 836 839 842 845 848 851 854 260 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 857 860 863 866 869 872 875 878 881 884 270 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 887 890 893 896 899 902 905 908 911 914 280 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 917 920 923 926 929 932 935 938 941 944 290 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 947 950 953 956 959 962 965 968 971 974 300 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 977 980 983 986 989 992 995 998 1001 1004 310 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1007 1010 1013 1016 1019 1022 1025 1028 1031 1034 320 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1037 1040 1043 1046 1049 1052 1055 1058 1061 1064 330 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 340 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 350 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1127 1130 1133 1136 1139 1142 1145 1148 1151 1154 360 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1157 1160 1163 1166 1169 1172 1175 1178 1181 1184 370 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1187 1190 1193 1196 1199 1202 1205 1208 1211 1214 380 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 390 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1247 1250 1253 1256 1259 1262 1265 1268 1271 1274 400 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1277 1280 1283 1286 1289 1292 1295 1298 1301 1304 410 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1307 1310 1313 1316 1319 1322 1325 1328 1331 1334 420 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 430 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1367 1370 1373 1376 1379 1382 1385 1388 1391 1394 440 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1397 1400 1403 1406 1409 1412 1415 1418 1421 1424 450 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1427 1430 1433 1436 1439 1442 1445 1448 1451 1454 460 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 470 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 480 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1517 1520 1523 1526 1529 1532 1535 1538 1541 1544 490 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1547 1550 1553 1556 1559 1562 1565 1568 1571 1574 500 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1577 1580 1583 1586 1589 1592 1595 1598 1601 1604 510 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 520 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1637 1640 1643 1646 1649 1652 1655 1658 1661 1664 530 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1667 1670 1673 1676 1679 1682 1685 1688 1691 1694 540 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1697 1700 1703 1706 1709 1712 1715 1718 1721 1724 550 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 560 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1757 1760 1763 1766 1769 1772 1775 1778 1781 1784 570 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1787 1790 1793 1796 1799 1802 1805 1808 1811 1814 580 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1817 1820 1823 1826 1829 1832 1835 1838 1841 1844 590 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 600 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 610 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1907 1910 1913 1916 1919 1922 1925 1928 1931 1934 620 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1937 1940 1943 1946 1949 1952 1955 1958 1961 1964 630 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1967 1970 1973 1976 1979 1982 1985 1988 1991 1994 640 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 650 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2027 2030 2033 2036 2039 2042 2045 2048 2051 2054 660 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2057 2060 2063 2066 2069 2072 2075 2078 2081 2084 670 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2087 2090 2093 2096 2099 2102 2105 2108 2111 2114 680 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 690 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2147 2150 2153 2156 2159 2162 2165 2168 2171 2174 700 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2177 2180 2183 2186 2189 2192 2195 2198 2201 2204 710 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2207 2210 2213 2216 2219 2222 2225 2228 2231 2234 720 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 730 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 740 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2297 2300 2303 2306 2309 2312 2315 2318 2321 2324 750 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2327 2330 2333 2336 2339 2342 2345 2348 2351 2354 760 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2357 2360 2363 2366 2369 2372 2375 2378 2381 2384 770 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 780 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2417 2420 2423 2426 2429 2432 2435 2438 2441 2444 790 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2447 2450 2453 2456 2459 2462 2465 2468 2471 2474 800 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2477 2480 2483 2486 2489 2492 2495 2498 2501 2504 810 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 820 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2537 2540 2543 2546 2549 2552 2555 2558 2561 2564 830 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2567 2570 2573 2576 2579 2582 2585 2588 2591 2594 840 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2597 2600 2603 2606 2609 2612 2615 2618 2621 2624 850 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 860 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 870 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2687 2690 2693 2696 2699 2702 2705 2708 2711 2714 880 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2717 2720 2723 2726 2729 2732 2735 2738 2741 2744 890 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2747 2750 2753 2756 2759 2762 2765 2768 2771 2774 900 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 910 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2807 2810 2813 2816 2819 2822 2825 2828 2831 2834 920 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2837 2840 2843 2846 2849 2852 2855 2858 2861 2864 930 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2867 2870 2873 2876 2879 2882 2885 2888 2891 2894 940 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 950 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2927 2930 2933 2936 2939 2942 2945 2948 2951 2954 960 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2957 2960 2963 2966 2969 2972 2975 2978 2981 2984 970 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2987 2990 2993 2996 2999 3002 3005 3008 3011 3014 980 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 990 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 1000 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3077 3080 3083 3086 3089 3092 3095 3098 3101 3104 1010 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3107 3110 3113 3116 3119 3122 3125 3128 3131 3134 1020 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3137 3140 3143 3146 3149 3152 3155 3158 3161 3164 1030 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 1040 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3197 3200 3203 3206 3209 3212 3215 3218 3221 3224 1050 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3227 3230 3233 3236 3239 3242 3245 3248 3251 3254 1060 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3257 3260 3263 3266 3269 3272 3275 3278 3281 3284 1070 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 1080 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3317 3320 3323 3326 3329 3332 3335 3338 3341 3344 1090 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3347 3350 3353 3356 3359 3362 3365 3368 3371 3374 1100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3377 3380 3383 3386 3389 3392 3395 3398 3401 3404 1110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3407 3410 3413 3416 3419 3422 3425 3428 3431 3434 1120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3437 3440 3443 3446 3449 3452 3455 3458 3461 3464 1130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3467 3470 3473 3476 3479 3482 3485 3488 3491 3494 1140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3497 3500 3503 3506 3509 3512 3515 3518 3521 3524 1150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3527 3530 3533 3536 3539 3542 3545 3548 3551 3554 1160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3557 3560 3563 3566 3569 3572 3575 3578 3581 3584 1170 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3587 3590 3593 3596 3599 3602 3605 3608 3611 3614 1180 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3617 3620 3623 3626 3629 3632 3635 3638 3641 3644 1190 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3647 3650 3653 3656 3659 3662 3665 3668 3671 3674 1200 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3677 3680 3683 3686 3689 3692 3695 3698 3701 3704 1210 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3707 3710 3713 3716 3719 3722 3725 3728 3731 3734 1220 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3737 3740 3743 3746 3749 3752 3755 3758 3761 3764 1230 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3767 3770 3773 3776 3779 3782 3785 3788 3791 3794 1240 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3797 3800 3803 3806 3809 3812 3815 3818 3821 3824 1250 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3827 3830 3833 3836 3839 3842 3845 3848 3851 3854 1260 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3857 3860 3863 3866 3869 3872 3875 3878 3881 3884 1270 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3887 3890 3893 3896 3899 3902 3905 3908 3911 3914 1280 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3917 3920 3923 3926 3929 3932 3935 3938 3941 3944 1290 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3947 3950 3953 3956 3959 3962 3965 3968 3971 3974 1300 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3977 3980 3983 3986 3989 3992 3995 3998 4001 4004 1310 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4007 4010 4013 4016 4019 4022 4025 4028 4031 4034 1320 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4037 4040 4043 4046 4049 4052 4055 4058 4061 4064 1330 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4067 4070 4073 4076 4079 4082 4085 4088 4091 4094 1340 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4097 4100 4103 4106 4109 4112 4115 4118 4121 4124 1350 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4127 4130 4133 4136 4139 4142 4145 4148 4151 4154 1360 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4157 4160 4163 4166 4169 4172 4175 4178 4181 4184 1370 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4187 4190 4193 4196 4199 4202 4205 4208 4211 4214 1380 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4217 4220 4223 4226 4229 4232 4235 4238 4241 4244 1390 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4247 4250 4253 4256 4259 4262 4265 4268 4271 4274 1400 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4277 4280 4283 4286 4289 4292 4295 4298 4301 4304 1410 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4307 4310 4313 4316 4319 4322 4325 4328 4331 4334 1420 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4337 4340 4343 4346 4349 4352 4355 4358 4361 4364 1430 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4367 4370 4373 4376 4379 4382 4385 4388 4391 4394 1440 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4397 4400 4403 4406 4409 4412 4415 4418 4421 4424 1450 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4427 4430 4433 4436 4439 4442 4445 4448 4451 4454 1460 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4457 4460 4463 4466 4469 4472 4475 4478 4481 4484 1470 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4487 4490 4493 4496 4499 4502 4505 4508 4511 4514 1480 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4517 4520 4523 4526 4529 4532 4535 4538 4541 4544 1490 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4547 4550 4553 4556 4559 4562 4565 4568 4571 4574 1500 atoms in group 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1423 1425 1426 900 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1428 1429 1431 1432 1434 1435 1437 1438 1440 1441 910 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1443 1444 1446 1447 1449 1450 1452 1453 1455 1456 920 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1458 1459 1461 1462 1464 1465 1467 1468 1470 1471 930 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1473 1474 1476 1477 1479 1480 1482 1483 1485 1486 940 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1488 1489 1491 1492 1494 1495 1497 1498 1500 1501 950 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1503 1504 1506 1507 1509 1510 1512 1513 1515 1516 960 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1518 1519 1521 1522 1524 1525 1527 1528 1530 1531 970 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1533 1534 1536 1537 1539 1540 1542 1543 1545 1546 980 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1548 1549 1551 1552 1554 1555 1557 1558 1560 1561 990 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1563 1564 1566 1567 1569 1570 1572 1573 1575 1576 1000 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1578 1579 1581 1582 1584 1585 1587 1588 1590 1591 1010 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1593 1594 1596 1597 1599 1600 1602 1603 1605 1606 1020 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1608 1609 1611 1612 1614 1615 1617 1618 1620 1621 1030 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1623 1624 1626 1627 1629 1630 1632 1633 1635 1636 1040 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1638 1639 1641 1642 1644 1645 1647 1648 1650 1651 1050 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1653 1654 1656 1657 1659 1660 1662 1663 1665 1666 1060 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1668 1669 1671 1672 1674 1675 1677 1678 1680 1681 1070 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1683 1684 1686 1687 1689 1690 1692 1693 1695 1696 1080 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1698 1699 1701 1702 1704 1705 1707 1708 1710 1711 1090 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1713 1714 1716 1717 1719 1720 1722 1723 1725 1726 1100 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1728 1729 1731 1732 1734 1735 1737 1738 1740 1741 1110 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1743 1744 1746 1747 1749 1750 1752 1753 1755 1756 1120 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1758 1759 1761 1762 1764 1765 1767 1768 1770 1771 1130 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1773 1774 1776 1777 1779 1780 1782 1783 1785 1786 1140 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1788 1789 1791 1792 1794 1795 1797 1798 1800 1801 1150 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1803 1804 1806 1807 1809 1810 1812 1813 1815 1816 1160 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1818 1819 1821 1822 1824 1825 1827 1828 1830 1831 1170 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1833 1834 1836 1837 1839 1840 1842 1843 1845 1846 1180 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1848 1849 1851 1852 1854 1855 1857 1858 1860 1861 1190 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1863 1864 1866 1867 1869 1870 1872 1873 1875 1876 1200 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1878 1879 1881 1882 1884 1885 1887 1888 1890 1891 1210 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1893 1894 1896 1897 1899 1900 1902 1903 1905 1906 1220 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1908 1909 1911 1912 1914 1915 1917 1918 1920 1921 1230 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1923 1924 1926 1927 1929 1930 1932 1933 1935 1936 1240 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1938 1939 1941 1942 1944 1945 1947 1948 1950 1951 1250 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1953 1954 1956 1957 1959 1960 1962 1963 1965 1966 1260 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1968 1969 1971 1972 1974 1975 1977 1978 1980 1981 1270 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1983 1984 1986 1987 1989 1990 1992 1993 1995 1996 1280 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 1998 1999 2001 2002 2004 2005 2007 2008 2010 2011 1290 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2013 2014 2016 2017 2019 2020 2022 2023 2025 2026 1300 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2028 2029 2031 2032 2034 2035 2037 2038 2040 2041 1310 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2043 2044 2046 2047 2049 2050 2052 2053 2055 2056 1320 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2058 2059 2061 2062 2064 2065 2067 2068 2070 2071 1330 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2073 2074 2076 2077 2079 2080 2082 2083 2085 2086 1340 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2088 2089 2091 2092 2094 2095 2097 2098 2100 2101 1350 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2103 2104 2106 2107 2109 2110 2112 2113 2115 2116 1360 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2118 2119 2121 2122 2124 2125 2127 2128 2130 2131 1370 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2133 2134 2136 2137 2139 2140 2142 2143 2145 2146 1380 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2148 2149 2151 2152 2154 2155 2157 2158 2160 2161 1390 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2163 2164 2166 2167 2169 2170 2172 2173 2175 2176 1400 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2178 2179 2181 2182 2184 2185 2187 2188 2190 2191 1410 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2193 2194 2196 2197 2199 2200 2202 2203 2205 2206 1420 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2208 2209 2211 2212 2214 2215 2217 2218 2220 2221 1430 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2223 2224 2226 2227 2229 2230 2232 2233 2235 2236 1440 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2238 2239 2241 2242 2244 2245 2247 2248 2250 2251 1450 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2253 2254 2256 2257 2259 2260 2262 2263 2265 2266 1460 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2268 2269 2271 2272 2274 2275 2277 2278 2280 2281 1470 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2283 2284 2286 2287 2289 2290 2292 2293 2295 2296 1480 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2298 2299 2301 2302 2304 2305 2307 2308 2310 2311 1490 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2313 2314 2316 2317 2319 2320 2322 2323 2325 2326 1500 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2328 2329 2331 2332 2334 2335 2337 2338 2340 2341 1510 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2343 2344 2346 2347 2349 2350 2352 2353 2355 2356 1520 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2358 2359 2361 2362 2364 2365 2367 2368 2370 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2506 1620 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2508 2509 2511 2512 2514 2515 2517 2518 2520 2521 1630 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2523 2524 2526 2527 2529 2530 2532 2533 2535 2536 1640 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2538 2539 2541 2542 2544 2545 2547 2548 2550 2551 1650 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2553 2554 2556 2557 2559 2560 2562 2563 2565 2566 1660 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2568 2569 2571 2572 2574 2575 2577 2578 2580 2581 1670 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2583 2584 2586 2587 2589 2590 2592 2593 2595 2596 1680 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2598 2599 2601 2602 2604 2605 2607 2608 2610 2611 1690 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2613 2614 2616 2617 2619 2620 2622 2623 2625 2626 1700 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2628 2629 2631 2632 2634 2635 2637 2638 2640 2641 1710 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2643 2644 2646 2647 2649 2650 2652 2653 2655 2656 1720 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2658 2659 2661 2662 2664 2665 2667 2668 2670 2671 1730 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2673 2674 2676 2677 2679 2680 2682 2683 2685 2686 1740 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2688 2689 2691 2692 2694 2695 2697 2698 2700 2701 1750 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2703 2704 2706 2707 2709 2710 2712 2713 2715 2716 1760 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2718 2719 2721 2722 2724 2725 2727 2728 2730 2731 1770 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2733 2734 2736 2737 2739 2740 2742 2743 2745 2746 1780 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2748 2749 2751 2752 2754 2755 2757 2758 2760 2761 1790 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2763 2764 2766 2767 2769 2770 2772 2773 2775 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2911 1890 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2913 2914 2916 2917 2919 2920 2922 2923 2925 2926 1900 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2928 2929 2931 2932 2934 2935 2937 2938 2940 2941 1910 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2943 2944 2946 2947 2949 2950 2952 2953 2955 2956 1920 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2958 2959 2961 2962 2964 2965 2967 2968 2970 2971 1930 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2973 2974 2976 2977 2979 2980 2982 2983 2985 2986 1940 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 2988 2989 2991 2992 2994 2995 2997 2998 3000 3001 1950 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3003 3004 3006 3007 3009 3010 3012 3013 3015 3016 1960 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3018 3019 3021 3022 3024 3025 3027 3028 3030 3031 1970 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3033 3034 3036 3037 3039 3040 3042 3043 3045 3046 1980 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3048 3049 3051 3052 3054 3055 3057 3058 3060 3061 1990 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3063 3064 3066 3067 3069 3070 3072 3073 3075 3076 2000 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3078 3079 3081 3082 3084 3085 3087 3088 3090 3091 2010 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3093 3094 3096 3097 3099 3100 3102 3103 3105 3106 2020 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3108 3109 3111 3112 3114 3115 3117 3118 3120 3121 2030 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3123 3124 3126 3127 3129 3130 3132 3133 3135 3136 2040 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3138 3139 3141 3142 3144 3145 3147 3148 3150 3151 2050 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3153 3154 3156 3157 3159 3160 3162 3163 3165 3166 2060 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3168 3169 3171 3172 3174 3175 3177 3178 3180 3181 2070 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3183 3184 3186 3187 3189 3190 3192 3193 3195 3196 2080 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3198 3199 3201 3202 3204 3205 3207 3208 3210 3211 2090 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3213 3214 3216 3217 3219 3220 3222 3223 3225 3226 2100 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3228 3229 3231 3232 3234 3235 3237 3238 3240 3241 2110 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3243 3244 3246 3247 3249 3250 3252 3253 3255 3256 2120 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3258 3259 3261 3262 3264 3265 3267 3268 3270 3271 2130 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3273 3274 3276 3277 3279 3280 3282 3283 3285 3286 2140 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3288 3289 3291 3292 3294 3295 3297 3298 3300 3301 2150 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3303 3304 3306 3307 3309 3310 3312 3313 3315 3316 2160 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3318 3319 3321 3322 3324 3325 3327 3328 3330 3331 2170 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3333 3334 3336 3337 3339 3340 3342 3343 3345 3346 2180 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3348 3349 3351 3352 3354 3355 3357 3358 3360 3361 2190 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3363 3364 3366 3367 3369 3370 3372 3373 3375 3376 2200 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3378 3379 3381 3382 3384 3385 3387 3388 3390 3391 2210 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3393 3394 3396 3397 3399 3400 3402 3403 3405 3406 2220 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3408 3409 3411 3412 3414 3415 3417 3418 3420 3421 2230 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3423 3424 3426 3427 3429 3430 3432 3433 3435 3436 2240 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3438 3439 3441 3442 3444 3445 3447 3448 3450 3451 2250 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3453 3454 3456 3457 3459 3460 3462 3463 3465 3466 2260 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3468 3469 3471 3472 3474 3475 3477 3478 3480 3481 2270 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3483 3484 3486 3487 3489 3490 3492 3493 3495 3496 2280 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3498 3499 3501 3502 3504 3505 3507 3508 3510 3511 2290 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3513 3514 3516 3517 3519 3520 3522 3523 3525 3526 2300 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3528 3529 3531 3532 3534 3535 3537 3538 3540 3541 2310 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3543 3544 3546 3547 3549 3550 3552 3553 3555 3556 2320 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3558 3559 3561 3562 3564 3565 3567 3568 3570 3571 2330 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 3573 3574 3576 3577 3579 3580 3582 3583 3585 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6286 4140 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6288 6289 6291 6292 6294 6295 6297 6298 6300 6301 4150 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6303 6304 6306 6307 6309 6310 6312 6313 6315 6316 4160 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6318 6319 6321 6322 6324 6325 6327 6328 6330 6331 4170 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6333 6334 6336 6337 6339 6340 6342 6343 6345 6346 4180 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6348 6349 6351 6352 6354 6355 6357 6358 6360 6361 4190 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6363 6364 6366 6367 6369 6370 6372 6373 6375 6376 4200 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6378 6379 6381 6382 6384 6385 6387 6388 6390 6391 4210 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6393 6394 6396 6397 6399 6400 6402 6403 4218 atoms in group subset_H(H2O)_1 group subset_O(SO4)_1 id 6405 6406 6407 6408 6410 6411 6412 6413 6415 6416 10 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6417 6418 6420 6421 6422 6423 6425 6426 6427 6428 20 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6430 6431 6432 6433 6435 6436 6437 6438 6440 6441 30 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6442 6443 6445 6446 6447 6448 6450 6451 6452 6453 40 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6455 6456 6457 6458 6460 6461 6462 6463 6465 6466 50 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6467 6468 6470 6471 6472 6473 6475 6476 6477 6478 60 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6480 6481 6482 6483 6485 6486 6487 6488 6490 6491 70 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6492 6493 6495 6496 6497 6498 6500 6501 6502 6503 80 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6505 6506 6507 6508 6510 6511 6512 6513 6515 6516 90 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6517 6518 6520 6521 6522 6523 6525 6526 6527 6528 100 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6530 6531 6532 6533 6535 6536 6537 6538 6540 6541 110 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6542 6543 6545 6546 6547 6548 6550 6551 6552 6553 120 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6555 6556 6557 6558 6560 6561 6562 6563 6565 6566 130 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6567 6568 6570 6571 6572 6573 6575 6576 6577 6578 140 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6580 6581 6582 6583 6585 6586 6587 6588 6590 6591 150 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 6592 6593 152 atoms in group subset_O(SO4)_1 group subset_S(SO4)_1 id 6404 6409 6414 6419 6424 6429 6434 6439 6444 6449 10 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 6454 6459 6464 6469 6474 6479 6484 6489 6494 6499 20 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 6504 6509 6514 6519 6524 6529 6534 6539 6544 6549 30 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 6554 6559 6564 6569 6574 6579 6584 6589 38 atoms in group subset_S(SO4)_1 log 2.2_Velocities.out #------------------------------------------------------------------------------- # Stage 2.2: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.3_NVT.out #------------------------------------------------------------------------------- # Stage 2.3: NVT integration for 1 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 1 b 1 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2109 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 100000 100000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.3_averages.txt off 1 fix 3 movable ave/time 100 1 100 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.3_instantaneous.txt restart 1000000 2.3.restart dump sci all custom 100000 2.3.xyz id mol type q xs ys zs timestep 1 run 1000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24383926 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0037486683 estimated relative force accuracy = 1.1289003e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 10 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 18 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 Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 1 0.97 9.79212e-05 6327 1 103.7 0.00779302 2109 Per MPI rank memory allocation (min/avg/max) = 11.8 | 14.49 | 18.28 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 1191.64 199494.69 0.36118278 438.48637 59.478405 85.640776 0 0 6326.3231 72693.505 -42.647801 -119527.25 -40362.303 5859.4809 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.4899e-06 6327 1 103.7 0.000118281 2109 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.16711e-06 6327 1 103.7 0.000101322 2109 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.23331e-06 6327 1 103.7 0.000102156 2109 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.12988e-06 6327 1 103.7 0.000105241 2109 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.1683e-06 6327 1 103.7 9.47322e-05 2109 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.25785e-06 6327 1 103.7 0.000136076 2109 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.47509e-06 6327 1 103.7 0.000113316 2109 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.20928e-06 6327 1 103.7 8.94236e-05 2109 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.19849e-06 6327 1 103.7 9.59275e-05 2109 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.40206e-06 6327 1 103.7 9.71755e-05 2109 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 1.08258e-06 6327 1 103.7 8.84031e-05 2109 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.38675e-06 6327 1 103.7 0.000106532 2109 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.37396e-06 6327 1 103.7 0.000102127 2109 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.24756e-06 6327 1 103.7 9.76315e-05 2109 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.18459e-06 6327 1 103.7 9.09482e-05 2109 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.23946e-06 6327 1 103.7 9.38594e-05 2109 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.144e-06 6327 1 103.7 9.60156e-05 2109 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.18083e-06 6327 1 103.7 9.79503e-05 2109 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.37683e-06 6327 1 103.7 9.54331e-05 2109 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.43339e-06 6327 1 103.7 9.97838e-05 2109 1000000 1000000 -282.27204 199494.69 0.36118278 303.94829 54.268523 80.036408 0 0 6214.4647 72251.583 -42.647801 -119676.16 -41075.808 4061.6523 Loop time of 41195 on 8 procs for 1000000 steps with 6593 atoms Performance: 2.097 ns/day, 11.443 hours/ns, 24.275 timesteps/s 97.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6271 | 11932 | 34274 |12013.7 | 28.96 Bond | 0.89606 | 6.263 | 18.524 | 238.5 | 0.02 Kspace | 4066.4 | 26443 | 38403 |8089.0 | 64.19 Neigh | 1916.9 | 1922.2 | 1929.2 | 10.9 | 4.67 Comm | 115.33 | 225.07 | 337.2 | 687.5 | 0.55 Output | 0.035325 | 0.037299 | 0.038622 | 0.5 | 0.00 Modify | 554.06 | 628.92 | 702.32 | 278.0 | 1.53 Other | | 37.94 | | | 0.09 Nlocal: 824.125 ave 1984 max 0 min Histogram: 4 0 0 0 0 0 1 1 0 2 Nghost: 5498.88 ave 10648 max 179 min Histogram: 2 0 2 0 0 0 0 0 2 2 Neighs: 408296 ave 1.09261e+06 max 0 min Histogram: 4 0 0 0 1 1 0 0 0 2 Total # of neighbors = 3266364 Ave neighs/atom = 495.42909 Ave special neighs/atom = 2.0345821 Neighbor list builds = 49684 Dangerous builds = 0 undump sci restart 0 dump sci all custom 1000000 2.3.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) = 0.24383926 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0037486683 estimated relative force accuracy = 1.1289003e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.43339e-06 6327 1 103.7 9.97838e-05 2109 Per MPI rank memory allocation (min/avg/max) = 11.96 | 14.7 | 18.29 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 1000000 1000000 -282.02256 199494.69 0.36118278 303.94829 54.268523 80.036408 0 0 6214.4647 72251.583 -42.647801 -119676.16 -41075.808 4061.6523 Loop time of 3.97138e-06 on 8 procs for 0 steps with 6593 atoms 119.6% 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 | | 3.971e-06 | | |100.00 Nlocal: 824.125 ave 1984 max 0 min Histogram: 4 0 0 0 0 0 1 1 0 2 Nghost: 5498.88 ave 10648 max 179 min Histogram: 2 0 2 0 0 0 0 0 2 2 Neighs: 408296 ave 1.09261e+06 max 0 min Histogram: 4 0 0 0 1 1 0 0 0 2 Total # of neighbors = 3266364 Ave neighs/atom = 495.42909 Ave special neighs/atom = 2.0345821 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.4_NVT.out #------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 1 b 1 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2109 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 200000 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy v_surfacetension file 2.4_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy v_surfacetension 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) = 0.24383926 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0037486683 estimated relative force accuracy = 1.1289003e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 10 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 0.97 1.07536e-12 6327 1 103.7 9.34506e-11 2109 Per MPI rank memory allocation (min/avg/max) = 11.96 | 14.7 | 18.29 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 -282.01652 199494.69 0.36118278 303.94829 54.268523 80.036408 0 0 6214.4646 72251.604 -42.647801 -119676.16 -41075.786 4061.6523 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.11984e-06 6327 1 103.7 9.32494e-05 2109 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.52824e-06 6327 1 103.7 0.000106103 2109 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.47005e-06 6327 1 103.7 0.000144854 2109 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.4251e-06 6327 1 103.7 0.00012464 2109 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.17629e-06 6327 1 103.7 9.71878e-05 2109 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.26536e-06 6327 1 103.7 0.000105256 2109 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.11373e-06 6327 1 103.7 0.000100148 2109 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.45348e-06 6327 1 103.7 0.000122969 2109 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.24133e-06 6327 1 103.7 9.42631e-05 2109 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.34821e-06 6327 1 103.7 0.000131116 2109 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 1.28575e-06 6327 1 103.7 0.000105992 2109 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.23081e-06 6327 1 103.7 9.73771e-05 2109 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.29761e-06 6327 1 103.7 8.98615e-05 2109 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.11441e-06 6327 1 103.7 9.01013e-05 2109 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.16024e-06 6327 1 103.7 0.000101711 2109 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.36185e-06 6327 1 103.7 0.000142095 2109 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.28255e-06 6327 1 103.7 0.000103467 2109 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.28122e-06 6327 1 103.7 9.76645e-05 2109 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.29535e-06 6327 1 103.7 0.000107235 2109 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.34664e-06 6327 1 103.7 9.91936e-05 2109 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.97 1.19889e-06 6327 1 103.7 0.000107349 2109 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.97 1.66547e-06 6327 1 103.7 0.000124866 2109 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.97 1.52286e-06 6327 1 103.7 0.000112539 2109 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.97 1.75092e-06 6327 1 103.7 9.41799e-05 2109 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.97 1.23436e-06 6327 1 103.7 9.51558e-05 2109 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.97 1.603e-06 6327 1 103.7 0.000104586 2109 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.97 1.87671e-06 6327 1 103.7 0.000128285 2109 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.97 1.21609e-06 6327 1 103.7 9.94305e-05 2109 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.97 1.30937e-06 6327 1 103.7 9.39489e-05 2109 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.97 1.21494e-06 6327 1 103.7 9.25808e-05 2109 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.97 1.38048e-06 6327 1 103.7 0.000107471 2109 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.97 1.68077e-06 6327 1 103.7 0.000102922 2109 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.97 1.33463e-06 6327 1 103.7 9.71105e-05 2109 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.97 1.25909e-06 6327 1 103.7 0.000116977 2109 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.97 1.31459e-06 6327 1 103.7 0.000103129 2109 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.97 1.29102e-06 6327 1 103.7 0.000104397 2109 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.97 1.23274e-06 6327 1 103.7 9.12009e-05 2109 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.97 1.32871e-06 6327 1 103.7 9.12531e-05 2109 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.97 1.18346e-06 6327 1 103.7 0.000117879 2109 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.97 1.52421e-06 6327 1 103.7 0.000121572 2109 2000000 2000000 -183.29492 199494.69 0.36118278 296.67502 62.149629 80.071213 0 0 6086.4027 72420.723 -42.647801 -119687.17 -41037.825 3964.4598 Loop time of 74354.5 on 8 procs for 2000000 steps with 6593 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.898 timesteps/s 97.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3625 | 22635 | 60816 |16309.2 | 30.44 Bond | 1.7071 | 11.889 | 38.648 | 369.4 | 0.02 Kspace | 8343.2 | 46590 | 69277 |11394.7 | 62.66 Neigh | 3467.2 | 3476.6 | 3490.1 | 15.5 | 4.68 Comm | 212.77 | 407.94 | 598.26 | 898.1 | 0.55 Output | 0.032648 | 0.034802 | 0.036169 | 0.6 | 0.00 Modify | 1037.5 | 1162.3 | 1287 | 348.3 | 1.56 Other | | 70.86 | | | 0.10 Nlocal: 824.125 ave 1935 max 0 min Histogram: 4 0 0 0 0 0 0 2 0 2 Nghost: 5494.62 ave 10567 max 314 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 411536 ave 1.08667e+06 max 0 min Histogram: 4 0 0 0 0 2 0 0 0 2 Total # of neighbors = 3292290 Ave neighs/atom = 499.36144 Ave special neighs/atom = 2.0345821 Neighbor list builds = 99432 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) = 0.24383926 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0037486683 estimated relative force accuracy = 1.1289003e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 10 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 0.97 1.52421e-06 6327 1 103.7 0.000121572 2109 Per MPI rank memory allocation (min/avg/max) = 11.98 | 14.71 | 18.28 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 -183.04648 199494.69 0.36118278 296.67502 62.149629 80.071213 0 0 6086.4027 72420.723 -42.647801 -119687.17 -41037.825 3964.4598 Loop time of 3.952e-06 on 8 procs for 0 steps with 6593 atoms 123.4% 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 | | 3.952e-06 | | |100.00 Nlocal: 824.125 ave 1935 max 0 min Histogram: 4 0 0 0 0 0 0 2 0 2 Nghost: 5494.62 ave 10567 max 314 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 411536 ave 1.08667e+06 max 0 min Histogram: 4 0 0 0 0 2 0 0 0 2 Total # of neighbors = 3292290 Ave neighs/atom = 499.36144 Ave special neighs/atom = 2.0345821 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 32:05:49