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 (40.246063 40.246063 123) 1 by 2 by 4 MPI processor grid reading atoms ... 6441 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 4218 bonds reading angles ... 2109 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 = 0.041 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 0.2951 2.3959 # mg+ - 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 6441 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_Mg_1 id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Mg_1 group subset_Mg_1 id 11 12 13 14 15 16 17 18 19 20 20 atoms in group subset_Mg_1 group subset_Mg_1 id 21 22 23 24 25 26 27 28 29 30 30 atoms in group subset_Mg_1 group subset_Mg_1 id 31 32 33 34 35 36 37 38 38 atoms in group subset_Mg_1 group subset_Cl_1 id 39 40 41 42 43 44 45 46 47 48 10 atoms in group subset_Cl_1 group subset_Cl_1 id 49 50 51 52 53 54 55 56 57 58 20 atoms in group subset_Cl_1 group subset_Cl_1 id 59 60 61 62 63 64 65 66 67 68 30 atoms in group subset_Cl_1 group subset_Cl_1 id 69 70 71 72 73 74 75 76 77 78 40 atoms in group subset_Cl_1 group subset_Cl_1 id 79 80 81 82 83 84 85 86 87 88 50 atoms in group subset_Cl_1 group subset_Cl_1 id 89 90 91 92 93 94 95 96 97 98 60 atoms in group subset_Cl_1 group subset_Cl_1 id 99 100 101 102 103 104 105 106 107 108 70 atoms in group subset_Cl_1 group subset_Cl_1 id 109 110 111 112 113 114 76 atoms in group subset_Cl_1 group subset_O(H2O)_1 id 115 118 121 124 127 130 133 136 139 142 10 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 145 148 151 154 157 160 163 166 169 172 20 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 175 178 181 184 187 190 193 196 199 202 30 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 205 208 211 214 217 220 223 226 229 232 40 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 235 238 241 244 247 250 253 256 259 262 50 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 265 268 271 274 277 280 283 286 289 292 60 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 295 298 301 304 307 310 313 316 319 322 70 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 325 328 331 334 337 340 343 346 349 352 80 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 355 358 361 364 367 370 373 376 379 382 90 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 385 388 391 394 397 400 403 406 409 412 100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 415 418 421 424 427 430 433 436 439 442 110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 445 448 451 454 457 460 463 466 469 472 120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 475 478 481 484 487 490 493 496 499 502 130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 505 508 511 514 517 520 523 526 529 532 140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 535 538 541 544 547 550 553 556 559 562 150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 565 568 571 574 577 580 583 586 589 592 160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 595 598 601 604 607 610 613 616 619 622 170 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 625 628 631 634 637 640 643 646 649 652 180 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 655 658 661 664 667 670 673 676 679 682 190 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 685 688 691 694 697 700 703 706 709 712 200 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 715 718 721 724 727 730 733 736 739 742 210 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 745 748 751 754 757 760 763 766 769 772 220 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 775 778 781 784 787 790 793 796 799 802 230 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 805 808 811 814 817 820 823 826 829 832 240 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 835 838 841 844 847 850 853 856 859 862 250 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 865 868 871 874 877 880 883 886 889 892 260 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 895 898 901 904 907 910 913 916 919 922 270 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 925 928 931 934 937 940 943 946 949 952 280 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 955 958 961 964 967 970 973 976 979 982 290 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 985 988 991 994 997 1000 1003 1006 1009 1012 300 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1015 1018 1021 1024 1027 1030 1033 1036 1039 1042 310 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1045 1048 1051 1054 1057 1060 1063 1066 1069 1072 320 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1075 1078 1081 1084 1087 1090 1093 1096 1099 1102 330 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1105 1108 1111 1114 1117 1120 1123 1126 1129 1132 340 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1135 1138 1141 1144 1147 1150 1153 1156 1159 1162 350 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1165 1168 1171 1174 1177 1180 1183 1186 1189 1192 360 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1195 1198 1201 1204 1207 1210 1213 1216 1219 1222 370 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1225 1228 1231 1234 1237 1240 1243 1246 1249 1252 380 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1255 1258 1261 1264 1267 1270 1273 1276 1279 1282 390 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1285 1288 1291 1294 1297 1300 1303 1306 1309 1312 400 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1315 1318 1321 1324 1327 1330 1333 1336 1339 1342 410 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1345 1348 1351 1354 1357 1360 1363 1366 1369 1372 420 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1375 1378 1381 1384 1387 1390 1393 1396 1399 1402 430 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1405 1408 1411 1414 1417 1420 1423 1426 1429 1432 440 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1435 1438 1441 1444 1447 1450 1453 1456 1459 1462 450 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1465 1468 1471 1474 1477 1480 1483 1486 1489 1492 460 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1495 1498 1501 1504 1507 1510 1513 1516 1519 1522 470 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1525 1528 1531 1534 1537 1540 1543 1546 1549 1552 480 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1555 1558 1561 1564 1567 1570 1573 1576 1579 1582 490 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1585 1588 1591 1594 1597 1600 1603 1606 1609 1612 500 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1615 1618 1621 1624 1627 1630 1633 1636 1639 1642 510 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1645 1648 1651 1654 1657 1660 1663 1666 1669 1672 520 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1675 1678 1681 1684 1687 1690 1693 1696 1699 1702 530 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1705 1708 1711 1714 1717 1720 1723 1726 1729 1732 540 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1735 1738 1741 1744 1747 1750 1753 1756 1759 1762 550 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1765 1768 1771 1774 1777 1780 1783 1786 1789 1792 560 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1795 1798 1801 1804 1807 1810 1813 1816 1819 1822 570 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1825 1828 1831 1834 1837 1840 1843 1846 1849 1852 580 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1855 1858 1861 1864 1867 1870 1873 1876 1879 1882 590 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1885 1888 1891 1894 1897 1900 1903 1906 1909 1912 600 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1915 1918 1921 1924 1927 1930 1933 1936 1939 1942 610 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1945 1948 1951 1954 1957 1960 1963 1966 1969 1972 620 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 1975 1978 1981 1984 1987 1990 1993 1996 1999 2002 630 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2005 2008 2011 2014 2017 2020 2023 2026 2029 2032 640 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2035 2038 2041 2044 2047 2050 2053 2056 2059 2062 650 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2065 2068 2071 2074 2077 2080 2083 2086 2089 2092 660 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2095 2098 2101 2104 2107 2110 2113 2116 2119 2122 670 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2125 2128 2131 2134 2137 2140 2143 2146 2149 2152 680 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2155 2158 2161 2164 2167 2170 2173 2176 2179 2182 690 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2185 2188 2191 2194 2197 2200 2203 2206 2209 2212 700 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2215 2218 2221 2224 2227 2230 2233 2236 2239 2242 710 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2245 2248 2251 2254 2257 2260 2263 2266 2269 2272 720 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2275 2278 2281 2284 2287 2290 2293 2296 2299 2302 730 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2305 2308 2311 2314 2317 2320 2323 2326 2329 2332 740 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2335 2338 2341 2344 2347 2350 2353 2356 2359 2362 750 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2365 2368 2371 2374 2377 2380 2383 2386 2389 2392 760 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2395 2398 2401 2404 2407 2410 2413 2416 2419 2422 770 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2425 2428 2431 2434 2437 2440 2443 2446 2449 2452 780 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2455 2458 2461 2464 2467 2470 2473 2476 2479 2482 790 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2485 2488 2491 2494 2497 2500 2503 2506 2509 2512 800 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2515 2518 2521 2524 2527 2530 2533 2536 2539 2542 810 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2545 2548 2551 2554 2557 2560 2563 2566 2569 2572 820 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2575 2578 2581 2584 2587 2590 2593 2596 2599 2602 830 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2605 2608 2611 2614 2617 2620 2623 2626 2629 2632 840 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2635 2638 2641 2644 2647 2650 2653 2656 2659 2662 850 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2665 2668 2671 2674 2677 2680 2683 2686 2689 2692 860 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2695 2698 2701 2704 2707 2710 2713 2716 2719 2722 870 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2725 2728 2731 2734 2737 2740 2743 2746 2749 2752 880 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2755 2758 2761 2764 2767 2770 2773 2776 2779 2782 890 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2785 2788 2791 2794 2797 2800 2803 2806 2809 2812 900 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2815 2818 2821 2824 2827 2830 2833 2836 2839 2842 910 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2845 2848 2851 2854 2857 2860 2863 2866 2869 2872 920 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2875 2878 2881 2884 2887 2890 2893 2896 2899 2902 930 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2905 2908 2911 2914 2917 2920 2923 2926 2929 2932 940 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2935 2938 2941 2944 2947 2950 2953 2956 2959 2962 950 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2965 2968 2971 2974 2977 2980 2983 2986 2989 2992 960 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2995 2998 3001 3004 3007 3010 3013 3016 3019 3022 970 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3025 3028 3031 3034 3037 3040 3043 3046 3049 3052 980 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3055 3058 3061 3064 3067 3070 3073 3076 3079 3082 990 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3085 3088 3091 3094 3097 3100 3103 3106 3109 3112 1000 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3115 3118 3121 3124 3127 3130 3133 3136 3139 3142 1010 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3145 3148 3151 3154 3157 3160 3163 3166 3169 3172 1020 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3175 3178 3181 3184 3187 3190 3193 3196 3199 3202 1030 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3205 3208 3211 3214 3217 3220 3223 3226 3229 3232 1040 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3235 3238 3241 3244 3247 3250 3253 3256 3259 3262 1050 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3265 3268 3271 3274 3277 3280 3283 3286 3289 3292 1060 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3295 3298 3301 3304 3307 3310 3313 3316 3319 3322 1070 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3325 3328 3331 3334 3337 3340 3343 3346 3349 3352 1080 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3355 3358 3361 3364 3367 3370 3373 3376 3379 3382 1090 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3385 3388 3391 3394 3397 3400 3403 3406 3409 3412 1100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3415 3418 3421 3424 3427 3430 3433 3436 3439 3442 1110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3445 3448 3451 3454 3457 3460 3463 3466 3469 3472 1120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3475 3478 3481 3484 3487 3490 3493 3496 3499 3502 1130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3505 3508 3511 3514 3517 3520 3523 3526 3529 3532 1140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3535 3538 3541 3544 3547 3550 3553 3556 3559 3562 1150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3565 3568 3571 3574 3577 3580 3583 3586 3589 3592 1160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3595 3598 3601 3604 3607 3610 3613 3616 3619 3622 1170 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3625 3628 3631 3634 3637 3640 3643 3646 3649 3652 1180 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3655 3658 3661 3664 3667 3670 3673 3676 3679 3682 1190 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3685 3688 3691 3694 3697 3700 3703 3706 3709 3712 1200 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3715 3718 3721 3724 3727 3730 3733 3736 3739 3742 1210 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3745 3748 3751 3754 3757 3760 3763 3766 3769 3772 1220 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3775 3778 3781 3784 3787 3790 3793 3796 3799 3802 1230 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3805 3808 3811 3814 3817 3820 3823 3826 3829 3832 1240 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3835 3838 3841 3844 3847 3850 3853 3856 3859 3862 1250 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3865 3868 3871 3874 3877 3880 3883 3886 3889 3892 1260 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3895 3898 3901 3904 3907 3910 3913 3916 3919 3922 1270 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3925 3928 3931 3934 3937 3940 3943 3946 3949 3952 1280 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3955 3958 3961 3964 3967 3970 3973 3976 3979 3982 1290 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3985 3988 3991 3994 3997 4000 4003 4006 4009 4012 1300 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4015 4018 4021 4024 4027 4030 4033 4036 4039 4042 1310 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4045 4048 4051 4054 4057 4060 4063 4066 4069 4072 1320 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4075 4078 4081 4084 4087 4090 4093 4096 4099 4102 1330 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4105 4108 4111 4114 4117 4120 4123 4126 4129 4132 1340 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4135 4138 4141 4144 4147 4150 4153 4156 4159 4162 1350 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4165 4168 4171 4174 4177 4180 4183 4186 4189 4192 1360 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4195 4198 4201 4204 4207 4210 4213 4216 4219 4222 1370 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4225 4228 4231 4234 4237 4240 4243 4246 4249 4252 1380 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4255 4258 4261 4264 4267 4270 4273 4276 4279 4282 1390 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4285 4288 4291 4294 4297 4300 4303 4306 4309 4312 1400 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4315 4318 4321 4324 4327 4330 4333 4336 4339 4342 1410 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4345 4348 4351 4354 4357 4360 4363 4366 4369 4372 1420 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4375 4378 4381 4384 4387 4390 4393 4396 4399 4402 1430 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4405 4408 4411 4414 4417 4420 4423 4426 4429 4432 1440 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4435 4438 4441 4444 4447 4450 4453 4456 4459 4462 1450 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4465 4468 4471 4474 4477 4480 4483 4486 4489 4492 1460 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4495 4498 4501 4504 4507 4510 4513 4516 4519 4522 1470 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4525 4528 4531 4534 4537 4540 4543 4546 4549 4552 1480 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4555 4558 4561 4564 4567 4570 4573 4576 4579 4582 1490 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 4585 4588 4591 4594 4597 4600 4603 4606 4609 4612 1500 atoms in group 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subset_H(H2O)_1 group subset_H(H2O)_1 id 6311 6312 6314 6315 6317 6318 6320 6321 6323 6324 4140 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6326 6327 6329 6330 6332 6333 6335 6336 6338 6339 4150 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6341 6342 6344 6345 6347 6348 6350 6351 6353 6354 4160 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6356 6357 6359 6360 6362 6363 6365 6366 6368 6369 4170 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6371 6372 6374 6375 6377 6378 6380 6381 6383 6384 4180 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6386 6387 6389 6390 6392 6393 6395 6396 6398 6399 4190 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6401 6402 6404 6405 6407 6408 6410 6411 6413 6414 4200 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6416 6417 6419 6420 6422 6423 6425 6426 6428 6429 4210 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 6431 6432 6434 6435 6437 6438 6440 6441 4218 atoms in group subset_H(H2O)_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 ... WARNING: System is not charge neutral, net charge = 0.0038 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24386748 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0036780491 estimated relative force accuracy = 1.1076336e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 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 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 9.65786e-05 6327 1 103.7 0.00840641 2109 Per MPI rank memory allocation (min/avg/max) = 9.214 | 11.68 | 14.23 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 1050.8117 199228.71 0.34683261 443.40984 0 0 0 0 7951.1985 64632.375 -39.419859 -115823.09 -43239.516 5724.3715 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.12388e-06 6327 1 103.7 9.87463e-05 2109 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.85812e-06 6327 1 103.7 0.000110439 2109 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.19395e-06 6327 1 103.7 0.000116913 2109 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.26497e-06 6327 1 103.7 9.47234e-05 2109 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.30661e-06 6327 1 103.7 0.000103723 2109 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.14091e-06 6327 1 103.7 9.36581e-05 2109 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.39315e-06 6327 1 103.7 9.52708e-05 2109 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.21715e-06 6327 1 103.7 0.000107541 2109 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.55046e-06 6327 1 103.7 0.000123361 2109 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.34342e-06 6327 1 103.7 0.000101098 2109 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 1.28876e-06 6327 1 103.7 8.99615e-05 2109 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.25501e-06 6327 1 103.7 9.31886e-05 2109 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.27106e-06 6327 1 103.7 0.000102626 2109 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.66604e-06 6327 1 103.7 0.000119942 2109 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.21942e-06 6327 1 103.7 9.40994e-05 2109 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.33571e-06 6327 1 103.7 0.000110962 2109 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.16454e-06 6327 1 103.7 9.23993e-05 2109 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.38721e-06 6327 1 103.7 0.000109597 2109 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.34007e-06 6327 1 103.7 9.68274e-05 2109 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.19776e-06 6327 1 103.7 0.00010031 2109 1000000 1000000 -92.658855 199228.71 0.34683261 297.95317 0 0 0 0 8014.1018 63790.818 -39.419859 -116167.02 -44362.102 3846.5421 Loop time of 23347.6 on 8 procs for 1000000 steps with 6441 atoms Performance: 3.701 ns/day, 6.485 hours/ns, 42.831 timesteps/s 98.3% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3101 | 8928.5 | 18592 |9454.7 | 38.24 Bond | 0.89404 | 1.2003 | 1.4671 | 21.6 | 0.01 Kspace | 2996.7 | 12685 | 21658 |7953.5 | 54.33 Neigh | 1022.1 | 1027.1 | 1035.3 | 15.6 | 4.40 Comm | 68.27 | 181.9 | 275.32 | 640.0 | 0.78 Output | 0.026358 | 0.028746 | 0.030483 | 0.8 | 0.00 Modify | 435.93 | 496.82 | 553.63 | 244.5 | 2.13 Other | | 26.95 | | | 0.12 Nlocal: 805.125 ave 1811 max 0 min Histogram: 4 0 0 0 0 0 0 0 2 2 Nghost: 5298 ave 9977 max 598 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 388824 ave 791977 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 4 Total # of neighbors = 3110596 Ave neighs/atom = 482.93681 Ave special neighs/atom = 1.9646018 Neighbor list builds = 49562 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) = 0.24386748 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0036780491 estimated relative force accuracy = 1.1076336e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 6 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 1.19776e-06 6327 1 103.7 0.00010031 2109 Per MPI rank memory allocation (min/avg/max) = 9.396 | 11.96 | 14.26 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 -92.407522 199228.71 0.34683261 297.95317 0 0 0 0 8014.1018 63790.818 -39.419859 -116167.02 -44362.102 3846.5421 Loop time of 3.55125e-06 on 8 procs for 0 steps with 6441 atoms 119.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 3.551e-06 | | |100.00 Nlocal: 805.125 ave 1811 max 0 min Histogram: 4 0 0 0 0 0 0 0 2 2 Nghost: 5298 ave 9977 max 598 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 388824 ave 791977 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 4 Total # of neighbors = 3110596 Ave neighs/atom = 482.93681 Ave special neighs/atom = 1.9646018 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) = 0.24386748 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0036780491 estimated relative force accuracy = 1.1076336e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 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 0.97 7.79821e-13 6327 1 103.7 8.48956e-11 2109 Per MPI rank memory allocation (min/avg/max) = 9.396 | 11.96 | 14.26 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 -92.402763 199228.71 0.34683261 297.95317 0 0 0 0 8014.1016 63790.839 -39.419859 -116167.02 -44362.081 3846.5421 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.08686e-06 6327 1 103.7 9.03448e-05 2109 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.25457e-06 6327 1 103.7 0.00010059 2109 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.46293e-06 6327 1 103.7 0.000115017 2109 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.353e-06 6327 1 103.7 0.000109401 2109 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.44503e-06 6327 1 103.7 0.000115656 2109 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.36108e-06 6327 1 103.7 0.000102392 2109 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.24512e-06 6327 1 103.7 9.1294e-05 2109 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.25387e-06 6327 1 103.7 9.31765e-05 2109 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.32966e-06 6327 1 103.7 9.35662e-05 2109 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.4471e-06 6327 1 103.7 0.000114044 2109 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 1.42661e-06 6327 1 103.7 0.000117806 2109 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.21079e-06 6327 1 103.7 9.8562e-05 2109 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.5056e-06 6327 1 103.7 9.13163e-05 2109 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.66309e-06 6327 1 103.7 0.000140246 2109 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.19628e-06 6327 1 103.7 0.00010751 2109 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.12103e-06 6327 1 103.7 9.61006e-05 2109 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.10535e-06 6327 1 103.7 9.07409e-05 2109 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.32562e-06 6327 1 103.7 9.13394e-05 2109 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.22692e-06 6327 1 103.7 9.44726e-05 2109 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.19193e-06 6327 1 103.7 0.000101938 2109 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.97 1.41107e-06 6327 1 103.7 9.91904e-05 2109 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.97 1.41757e-06 6327 1 103.7 8.96432e-05 2109 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.97 1.06765e-06 6327 1 103.7 8.72403e-05 2109 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.97 1.18518e-06 6327 1 103.7 0.000108907 2109 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.97 1.45548e-06 6327 1 103.7 0.000126792 2109 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.97 1.99292e-06 6327 1 103.7 0.000120002 2109 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.97 1.75776e-06 6327 1 103.7 0.000162043 2109 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.97 1.42954e-06 6327 1 103.7 9.748e-05 2109 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.97 1.24318e-06 6327 1 103.7 9.44301e-05 2109 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.97 1.19903e-06 6327 1 103.7 9.88689e-05 2109 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.97 1.14543e-06 6327 1 103.7 0.000104821 2109 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.97 1.197e-06 6327 1 103.7 9.089e-05 2109 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.97 1.23615e-06 6327 1 103.7 9.28824e-05 2109 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.97 1.20948e-06 6327 1 103.7 0.000119646 2109 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.97 1.13073e-06 6327 1 103.7 9.39163e-05 2109 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.97 1.2651e-06 6327 1 103.7 0.000100434 2109 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.97 1.20573e-06 6327 1 103.7 9.08286e-05 2109 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.97 1.36274e-06 6327 1 103.7 0.000104208 2109 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.97 1.19794e-06 6327 1 103.7 0.000132255 2109 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.97 1.20218e-06 6327 1 103.7 0.000103481 2109 2000000 2000000 -173.35689 199228.71 0.34683261 291.85255 0 0 0 0 7961.9965 63848.791 -39.419859 -116169.29 -44358.5 3767.7838 Loop time of 52160.2 on 8 procs for 2000000 steps with 6441 atoms Performance: 3.313 ns/day, 7.244 hours/ns, 38.343 timesteps/s 98.2% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8479 | 19626 | 39893 |14006.7 | 37.63 Bond | 1.6728 | 2.4679 | 3.0994 | 36.3 | 0.00 Kspace | 8397.2 | 28724 | 48448 |11609.3 | 55.07 Neigh | 2270.7 | 2281.3 | 2298.3 | 21.7 | 4.37 Comm | 142.48 | 383.74 | 582.22 | 932.1 | 0.74 Output | 0.028985 | 0.031238 | 0.032873 | 0.7 | 0.00 Modify | 955.28 | 1080.3 | 1196.6 | 339.8 | 2.07 Other | | 62.71 | | | 0.12 Nlocal: 805.125 ave 1801 max 0 min Histogram: 4 0 0 0 0 0 0 0 2 2 Nghost: 5283.25 ave 9884 max 585 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 388868 ave 788941 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 4 Total # of neighbors = 3110947 Ave neighs/atom = 482.99131 Ave special neighs/atom = 1.9646018 Neighbor list builds = 99011 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) = 0.24386748 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0036780491 estimated relative force accuracy = 1.1076336e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 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 0.97 1.20218e-06 6327 1 103.7 0.000103481 2109 Per MPI rank memory allocation (min/avg/max) = 9.372 | 11.85 | 14.26 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 -173.08591 199228.71 0.34683261 291.85255 0 0 0 0 7961.9965 63848.791 -39.419859 -116169.29 -44358.5 3767.7838 Loop time of 3.04675e-06 on 8 procs for 0 steps with 6441 atoms 123.1% 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 | | 3.047e-06 | | |100.00 Nlocal: 805.125 ave 1801 max 0 min Histogram: 4 0 0 0 0 0 0 0 2 2 Nghost: 5283.25 ave 9884 max 585 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 388868 ave 788941 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 4 Total # of neighbors = 3110947 Ave neighs/atom = 482.99131 Ave special neighs/atom = 1.9646018 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 20:58:28