./Stage_2/LAMMPS.out output for 779: Na2SO4-1m-NVT 1ns-ST2ns
Status:
finished
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
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1360 atoms in group subset_O(H2O)_1
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1370 atoms in group subset_O(H2O)_1
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1380 atoms in group subset_O(H2O)_1
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1390 atoms in group subset_O(H2O)_1
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1400 atoms in group subset_O(H2O)_1
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1410 atoms in group subset_O(H2O)_1
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1420 atoms in group subset_O(H2O)_1
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1430 atoms in group subset_O(H2O)_1
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1440 atoms in group subset_O(H2O)_1
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1450 atoms in group subset_O(H2O)_1
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1460 atoms in group subset_O(H2O)_1
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1470 atoms in group subset_O(H2O)_1
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1480 atoms in group subset_O(H2O)_1
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1490 atoms in group subset_O(H2O)_1
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1500 atoms in group subset_O(H2O)_1
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1510 atoms in group subset_O(H2O)_1
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1520 atoms in group subset_O(H2O)_1
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1530 atoms in group subset_O(H2O)_1
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1540 atoms in group subset_O(H2O)_1
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1550 atoms in group subset_O(H2O)_1
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1560 atoms in group subset_O(H2O)_1
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1570 atoms in group subset_O(H2O)_1
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1580 atoms in group subset_O(H2O)_1
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1590 atoms in group subset_O(H2O)_1
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1600 atoms in group subset_O(H2O)_1
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1610 atoms in group subset_O(H2O)_1
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1620 atoms in group subset_O(H2O)_1
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1630 atoms in group subset_O(H2O)_1
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1640 atoms in group subset_O(H2O)_1
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1650 atoms in group subset_O(H2O)_1
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1660 atoms in group subset_O(H2O)_1
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1670 atoms in group subset_O(H2O)_1
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1680 atoms in group subset_O(H2O)_1
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1690 atoms in group subset_O(H2O)_1
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1700 atoms in group subset_O(H2O)_1
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1710 atoms in group subset_O(H2O)_1
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1720 atoms in group subset_O(H2O)_1
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1730 atoms in group subset_O(H2O)_1
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1740 atoms in group subset_O(H2O)_1
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1750 atoms in group subset_O(H2O)_1
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1760 atoms in group subset_O(H2O)_1
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1770 atoms in group subset_O(H2O)_1
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1780 atoms in group subset_O(H2O)_1
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1790 atoms in group subset_O(H2O)_1
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1800 atoms in group subset_O(H2O)_1
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1810 atoms in group subset_O(H2O)_1
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1820 atoms in group subset_O(H2O)_1
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1830 atoms in group subset_O(H2O)_1
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1840 atoms in group subset_O(H2O)_1
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1850 atoms in group subset_O(H2O)_1
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1860 atoms in group subset_O(H2O)_1
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1890 atoms in group subset_O(H2O)_1
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1900 atoms in group subset_O(H2O)_1
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1910 atoms in group subset_O(H2O)_1
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1920 atoms in group subset_O(H2O)_1
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1930 atoms in group subset_O(H2O)_1
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1940 atoms in group subset_O(H2O)_1
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1950 atoms in group subset_O(H2O)_1
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1960 atoms in group subset_O(H2O)_1
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1970 atoms in group subset_O(H2O)_1
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1980 atoms in group subset_O(H2O)_1
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1990 atoms in group subset_O(H2O)_1
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2000 atoms in group subset_O(H2O)_1
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2010 atoms in group subset_O(H2O)_1
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2020 atoms in group subset_O(H2O)_1
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2030 atoms in group subset_O(H2O)_1
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2040 atoms in group subset_O(H2O)_1
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2050 atoms in group subset_O(H2O)_1
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2060 atoms in group subset_O(H2O)_1
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2070 atoms in group subset_O(H2O)_1
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2080 atoms in group subset_O(H2O)_1
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2100 atoms in group subset_O(H2O)_1
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2109 atoms in group subset_O(H2O)_1
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20 atoms in group subset_H(H2O)_1
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30 atoms in group subset_H(H2O)_1
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40 atoms in group subset_H(H2O)_1
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50 atoms in group subset_H(H2O)_1
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60 atoms in group subset_H(H2O)_1
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80 atoms in group subset_H(H2O)_1
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100 atoms in group subset_H(H2O)_1
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120 atoms in group subset_H(H2O)_1
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130 atoms in group subset_H(H2O)_1
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160 atoms in group subset_H(H2O)_1
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170 atoms in group subset_H(H2O)_1
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240 atoms in group subset_H(H2O)_1
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250 atoms in group subset_H(H2O)_1
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260 atoms in group subset_H(H2O)_1
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280 atoms in group subset_H(H2O)_1
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290 atoms in group subset_H(H2O)_1
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300 atoms in group subset_H(H2O)_1
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310 atoms in group subset_H(H2O)_1
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320 atoms in group subset_H(H2O)_1
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340 atoms in group subset_H(H2O)_1
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350 atoms in group subset_H(H2O)_1
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370 atoms in group subset_H(H2O)_1
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380 atoms in group subset_H(H2O)_1
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390 atoms in group subset_H(H2O)_1
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400 atoms in group subset_H(H2O)_1
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440 atoms in group subset_H(H2O)_1
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450 atoms in group subset_H(H2O)_1
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490 atoms in group subset_H(H2O)_1
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500 atoms in group subset_H(H2O)_1
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510 atoms in group subset_H(H2O)_1
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520 atoms in group subset_H(H2O)_1
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530 atoms in group subset_H(H2O)_1
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540 atoms in group subset_H(H2O)_1
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550 atoms in group subset_H(H2O)_1
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560 atoms in group subset_H(H2O)_1
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570 atoms in group subset_H(H2O)_1
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580 atoms in group subset_H(H2O)_1
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590 atoms in group subset_H(H2O)_1
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600 atoms in group subset_H(H2O)_1
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610 atoms in group subset_H(H2O)_1
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620 atoms in group subset_H(H2O)_1
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630 atoms in group subset_H(H2O)_1
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640 atoms in group subset_H(H2O)_1
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650 atoms in group subset_H(H2O)_1
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660 atoms in group subset_H(H2O)_1
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670 atoms in group subset_H(H2O)_1
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680 atoms in group subset_H(H2O)_1
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690 atoms in group subset_H(H2O)_1
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700 atoms in group subset_H(H2O)_1
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710 atoms in group subset_H(H2O)_1
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720 atoms in group subset_H(H2O)_1
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730 atoms in group subset_H(H2O)_1
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740 atoms in group subset_H(H2O)_1
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750 atoms in group subset_H(H2O)_1
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760 atoms in group subset_H(H2O)_1
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770 atoms in group subset_H(H2O)_1
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780 atoms in group subset_H(H2O)_1
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790 atoms in group subset_H(H2O)_1
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800 atoms in group subset_H(H2O)_1
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810 atoms in group subset_H(H2O)_1
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820 atoms in group subset_H(H2O)_1
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830 atoms in group subset_H(H2O)_1
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840 atoms in group subset_H(H2O)_1
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850 atoms in group subset_H(H2O)_1
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860 atoms in group subset_H(H2O)_1
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870 atoms in group subset_H(H2O)_1
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880 atoms in group subset_H(H2O)_1
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890 atoms in group subset_H(H2O)_1
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900 atoms in group subset_H(H2O)_1
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910 atoms in group subset_H(H2O)_1
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920 atoms in group subset_H(H2O)_1
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930 atoms in group subset_H(H2O)_1
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940 atoms in group subset_H(H2O)_1
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950 atoms in group subset_H(H2O)_1
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960 atoms in group subset_H(H2O)_1
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970 atoms in group subset_H(H2O)_1
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980 atoms in group subset_H(H2O)_1
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990 atoms in group subset_H(H2O)_1
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1000 atoms in group subset_H(H2O)_1
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1010 atoms in group subset_H(H2O)_1
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1020 atoms in group subset_H(H2O)_1
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1030 atoms in group subset_H(H2O)_1
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1040 atoms in group subset_H(H2O)_1
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1050 atoms in group subset_H(H2O)_1
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1060 atoms in group subset_H(H2O)_1
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1070 atoms in group subset_H(H2O)_1
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1080 atoms in group subset_H(H2O)_1
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1090 atoms in group subset_H(H2O)_1
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1100 atoms in group subset_H(H2O)_1
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1110 atoms in group subset_H(H2O)_1
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1120 atoms in group subset_H(H2O)_1
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1130 atoms in group subset_H(H2O)_1
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1140 atoms in group subset_H(H2O)_1
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1150 atoms in group subset_H(H2O)_1
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1160 atoms in group subset_H(H2O)_1
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1170 atoms in group subset_H(H2O)_1
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1180 atoms in group subset_H(H2O)_1
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1190 atoms in group subset_H(H2O)_1
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1200 atoms in group subset_H(H2O)_1
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1210 atoms in group subset_H(H2O)_1
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1220 atoms in group subset_H(H2O)_1
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1230 atoms in group subset_H(H2O)_1
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1240 atoms in group subset_H(H2O)_1
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1250 atoms in group subset_H(H2O)_1
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1260 atoms in group subset_H(H2O)_1
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1270 atoms in group subset_H(H2O)_1
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1280 atoms in group subset_H(H2O)_1
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1290 atoms in group subset_H(H2O)_1
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1300 atoms in group subset_H(H2O)_1
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1310 atoms in group subset_H(H2O)_1
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1320 atoms in group subset_H(H2O)_1
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1330 atoms in group subset_H(H2O)_1
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1340 atoms in group subset_H(H2O)_1
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1350 atoms in group subset_H(H2O)_1
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1360 atoms in group subset_H(H2O)_1
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1370 atoms in group subset_H(H2O)_1
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1380 atoms in group subset_H(H2O)_1
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1390 atoms in group subset_H(H2O)_1
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1400 atoms in group subset_H(H2O)_1
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1410 atoms in group subset_H(H2O)_1
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1420 atoms in group subset_H(H2O)_1
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1430 atoms in group subset_H(H2O)_1
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1440 atoms in group subset_H(H2O)_1
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1450 atoms in group subset_H(H2O)_1
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1460 atoms in group subset_H(H2O)_1
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1470 atoms in group subset_H(H2O)_1
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1480 atoms in group subset_H(H2O)_1
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1490 atoms in group subset_H(H2O)_1
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1500 atoms in group subset_H(H2O)_1
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1510 atoms in group subset_H(H2O)_1
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1520 atoms in group subset_H(H2O)_1
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1530 atoms in group subset_H(H2O)_1
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1540 atoms in group subset_H(H2O)_1
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1550 atoms in group subset_H(H2O)_1
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1560 atoms in group subset_H(H2O)_1
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1570 atoms in group subset_H(H2O)_1
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1580 atoms in group subset_H(H2O)_1
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1590 atoms in group subset_H(H2O)_1
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1600 atoms in group subset_H(H2O)_1
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1610 atoms in group subset_H(H2O)_1
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1620 atoms in group subset_H(H2O)_1
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1630 atoms in group subset_H(H2O)_1
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1640 atoms in group subset_H(H2O)_1
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1650 atoms in group subset_H(H2O)_1
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1660 atoms in group subset_H(H2O)_1
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1670 atoms in group subset_H(H2O)_1
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1680 atoms in group subset_H(H2O)_1
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1690 atoms in group subset_H(H2O)_1
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1700 atoms in group subset_H(H2O)_1
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1710 atoms in group subset_H(H2O)_1
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1720 atoms in group subset_H(H2O)_1
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1730 atoms in group subset_H(H2O)_1
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1740 atoms in group subset_H(H2O)_1
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1750 atoms in group subset_H(H2O)_1
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1760 atoms in group subset_H(H2O)_1
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1770 atoms in group subset_H(H2O)_1
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1780 atoms in group subset_H(H2O)_1
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1790 atoms in group subset_H(H2O)_1
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1800 atoms in group subset_H(H2O)_1
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1810 atoms in group subset_H(H2O)_1
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1820 atoms in group subset_H(H2O)_1
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1830 atoms in group subset_H(H2O)_1
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1840 atoms in group subset_H(H2O)_1
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1850 atoms in group subset_H(H2O)_1
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1860 atoms in group subset_H(H2O)_1
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1870 atoms in group subset_H(H2O)_1
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1880 atoms in group subset_H(H2O)_1
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1890 atoms in group subset_H(H2O)_1
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1900 atoms in group subset_H(H2O)_1
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1910 atoms in group subset_H(H2O)_1
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1920 atoms in group subset_H(H2O)_1
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1930 atoms in group subset_H(H2O)_1
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1940 atoms in group subset_H(H2O)_1
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1950 atoms in group subset_H(H2O)_1
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1960 atoms in group subset_H(H2O)_1
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1970 atoms in group subset_H(H2O)_1
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1980 atoms in group subset_H(H2O)_1
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1990 atoms in group subset_H(H2O)_1
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2000 atoms in group subset_H(H2O)_1
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2010 atoms in group subset_H(H2O)_1
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2020 atoms in group subset_H(H2O)_1
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2030 atoms in group subset_H(H2O)_1
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2040 atoms in group subset_H(H2O)_1
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2050 atoms in group subset_H(H2O)_1
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2060 atoms in group subset_H(H2O)_1
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2070 atoms in group subset_H(H2O)_1
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2080 atoms in group subset_H(H2O)_1
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2090 atoms in group subset_H(H2O)_1
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2100 atoms in group subset_H(H2O)_1
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2110 atoms in group subset_H(H2O)_1
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2120 atoms in group subset_H(H2O)_1
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2130 atoms in group subset_H(H2O)_1
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2140 atoms in group subset_H(H2O)_1
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2150 atoms in group subset_H(H2O)_1
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2160 atoms in group subset_H(H2O)_1
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2170 atoms in group subset_H(H2O)_1
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2180 atoms in group subset_H(H2O)_1
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2190 atoms in group subset_H(H2O)_1
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2200 atoms in group subset_H(H2O)_1
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2210 atoms in group subset_H(H2O)_1
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2220 atoms in group subset_H(H2O)_1
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2230 atoms in group subset_H(H2O)_1
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2240 atoms in group subset_H(H2O)_1
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2250 atoms in group subset_H(H2O)_1
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2260 atoms in group subset_H(H2O)_1
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2270 atoms in group subset_H(H2O)_1
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2280 atoms in group subset_H(H2O)_1
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2290 atoms in group subset_H(H2O)_1
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2300 atoms in group subset_H(H2O)_1
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2310 atoms in group subset_H(H2O)_1
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2320 atoms in group subset_H(H2O)_1
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2330 atoms in group subset_H(H2O)_1
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2340 atoms in group subset_H(H2O)_1
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2350 atoms in group subset_H(H2O)_1
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2360 atoms in group subset_H(H2O)_1
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2370 atoms in group subset_H(H2O)_1
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2380 atoms in group subset_H(H2O)_1
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2390 atoms in group subset_H(H2O)_1
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2400 atoms in group subset_H(H2O)_1
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2410 atoms in group subset_H(H2O)_1
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2420 atoms in group subset_H(H2O)_1
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2430 atoms in group subset_H(H2O)_1
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2440 atoms in group subset_H(H2O)_1
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2450 atoms in group subset_H(H2O)_1
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2460 atoms in group subset_H(H2O)_1
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2470 atoms in group subset_H(H2O)_1
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2480 atoms in group subset_H(H2O)_1
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2490 atoms in group subset_H(H2O)_1
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2500 atoms in group subset_H(H2O)_1
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2510 atoms in group subset_H(H2O)_1
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2520 atoms in group subset_H(H2O)_1
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2530 atoms in group subset_H(H2O)_1
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2540 atoms in group subset_H(H2O)_1
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2550 atoms in group subset_H(H2O)_1
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2560 atoms in group subset_H(H2O)_1
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2570 atoms in group subset_H(H2O)_1
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2580 atoms in group subset_H(H2O)_1
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2590 atoms in group subset_H(H2O)_1
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2600 atoms in group subset_H(H2O)_1
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2610 atoms in group subset_H(H2O)_1
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2620 atoms in group subset_H(H2O)_1
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2630 atoms in group subset_H(H2O)_1
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2640 atoms in group subset_H(H2O)_1
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2650 atoms in group subset_H(H2O)_1
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2660 atoms in group subset_H(H2O)_1
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2670 atoms in group subset_H(H2O)_1
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2680 atoms in group subset_H(H2O)_1
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2690 atoms in group subset_H(H2O)_1
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2700 atoms in group subset_H(H2O)_1
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2710 atoms in group subset_H(H2O)_1
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2720 atoms in group subset_H(H2O)_1
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2730 atoms in group subset_H(H2O)_1
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2740 atoms in group subset_H(H2O)_1
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2750 atoms in group subset_H(H2O)_1
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2760 atoms in group subset_H(H2O)_1
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2770 atoms in group subset_H(H2O)_1
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2780 atoms in group subset_H(H2O)_1
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2790 atoms in group subset_H(H2O)_1
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2800 atoms in group subset_H(H2O)_1
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2810 atoms in group subset_H(H2O)_1
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2820 atoms in group subset_H(H2O)_1
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2830 atoms in group subset_H(H2O)_1
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2840 atoms in group subset_H(H2O)_1
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2850 atoms in group subset_H(H2O)_1
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2860 atoms in group subset_H(H2O)_1
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2870 atoms in group subset_H(H2O)_1
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2880 atoms in group subset_H(H2O)_1
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2890 atoms in group subset_H(H2O)_1
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2900 atoms in group subset_H(H2O)_1
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2910 atoms in group subset_H(H2O)_1
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2920 atoms in group subset_H(H2O)_1
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2930 atoms in group subset_H(H2O)_1
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2940 atoms in group subset_H(H2O)_1
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2950 atoms in group subset_H(H2O)_1
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2960 atoms in group subset_H(H2O)_1
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2970 atoms in group subset_H(H2O)_1
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2980 atoms in group subset_H(H2O)_1
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2990 atoms in group subset_H(H2O)_1
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3000 atoms in group subset_H(H2O)_1
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3010 atoms in group subset_H(H2O)_1
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3020 atoms in group subset_H(H2O)_1
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3030 atoms in group subset_H(H2O)_1
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3040 atoms in group subset_H(H2O)_1
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3050 atoms in group subset_H(H2O)_1
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3060 atoms in group subset_H(H2O)_1
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3070 atoms in group subset_H(H2O)_1
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3080 atoms in group subset_H(H2O)_1
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3090 atoms in group subset_H(H2O)_1
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3100 atoms in group subset_H(H2O)_1
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3110 atoms in group subset_H(H2O)_1
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3120 atoms in group subset_H(H2O)_1
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3130 atoms in group subset_H(H2O)_1
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3140 atoms in group subset_H(H2O)_1
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3150 atoms in group subset_H(H2O)_1
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3160 atoms in group subset_H(H2O)_1
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3170 atoms in group subset_H(H2O)_1
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3180 atoms in group subset_H(H2O)_1
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3190 atoms in group subset_H(H2O)_1
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3200 atoms in group subset_H(H2O)_1
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3210 atoms in group subset_H(H2O)_1
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3220 atoms in group subset_H(H2O)_1
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3230 atoms in group subset_H(H2O)_1
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3240 atoms in group subset_H(H2O)_1
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3250 atoms in group subset_H(H2O)_1
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3260 atoms in group subset_H(H2O)_1
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3270 atoms in group subset_H(H2O)_1
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3280 atoms in group subset_H(H2O)_1
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3290 atoms in group subset_H(H2O)_1
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3300 atoms in group subset_H(H2O)_1
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3310 atoms in group subset_H(H2O)_1
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3320 atoms in group subset_H(H2O)_1
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3330 atoms in group subset_H(H2O)_1
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3340 atoms in group subset_H(H2O)_1
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3350 atoms in group subset_H(H2O)_1
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3360 atoms in group subset_H(H2O)_1
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3370 atoms in group subset_H(H2O)_1
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3380 atoms in group subset_H(H2O)_1
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3390 atoms in group subset_H(H2O)_1
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3400 atoms in group subset_H(H2O)_1
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3410 atoms in group subset_H(H2O)_1
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3420 atoms in group subset_H(H2O)_1
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3430 atoms in group subset_H(H2O)_1
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3440 atoms in group subset_H(H2O)_1
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3450 atoms in group subset_H(H2O)_1
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3460 atoms in group subset_H(H2O)_1
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3470 atoms in group subset_H(H2O)_1
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3480 atoms in group subset_H(H2O)_1
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3490 atoms in group subset_H(H2O)_1
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3500 atoms in group subset_H(H2O)_1
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3510 atoms in group subset_H(H2O)_1
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3520 atoms in group subset_H(H2O)_1
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3530 atoms in group subset_H(H2O)_1
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3540 atoms in group subset_H(H2O)_1
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3550 atoms in group subset_H(H2O)_1
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3560 atoms in group subset_H(H2O)_1
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3570 atoms in group subset_H(H2O)_1
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3580 atoms in group subset_H(H2O)_1
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3590 atoms in group subset_H(H2O)_1
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3600 atoms in group subset_H(H2O)_1
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3610 atoms in group subset_H(H2O)_1
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3620 atoms in group subset_H(H2O)_1
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3630 atoms in group subset_H(H2O)_1
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3640 atoms in group subset_H(H2O)_1
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3650 atoms in group subset_H(H2O)_1
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3660 atoms in group subset_H(H2O)_1
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3670 atoms in group subset_H(H2O)_1
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3680 atoms in group subset_H(H2O)_1
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3690 atoms in group subset_H(H2O)_1
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3700 atoms in group subset_H(H2O)_1
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3710 atoms in group subset_H(H2O)_1
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3720 atoms in group subset_H(H2O)_1
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3730 atoms in group subset_H(H2O)_1
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3740 atoms in group subset_H(H2O)_1
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3770 atoms in group subset_H(H2O)_1
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3800 atoms in group subset_H(H2O)_1
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3810 atoms in group subset_H(H2O)_1
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3820 atoms in group subset_H(H2O)_1
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3830 atoms in group subset_H(H2O)_1
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3840 atoms in group subset_H(H2O)_1
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3850 atoms in group subset_H(H2O)_1
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3860 atoms in group subset_H(H2O)_1
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3870 atoms in group subset_H(H2O)_1
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3880 atoms in group subset_H(H2O)_1
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3890 atoms in group subset_H(H2O)_1
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3900 atoms in group subset_H(H2O)_1
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3910 atoms in group subset_H(H2O)_1
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3920 atoms in group subset_H(H2O)_1
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3930 atoms in group subset_H(H2O)_1
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3940 atoms in group subset_H(H2O)_1
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3950 atoms in group subset_H(H2O)_1
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3960 atoms in group subset_H(H2O)_1
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3970 atoms in group subset_H(H2O)_1
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3980 atoms in group subset_H(H2O)_1
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3990 atoms in group subset_H(H2O)_1
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4000 atoms in group subset_H(H2O)_1
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4010 atoms in group subset_H(H2O)_1
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4020 atoms in group subset_H(H2O)_1
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4030 atoms in group subset_H(H2O)_1
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4040 atoms in group subset_H(H2O)_1
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4050 atoms in group subset_H(H2O)_1
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4060 atoms in group subset_H(H2O)_1
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4070 atoms in group subset_H(H2O)_1
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4080 atoms in group subset_H(H2O)_1
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4090 atoms in group subset_H(H2O)_1
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4100 atoms in group subset_H(H2O)_1
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4110 atoms in group subset_H(H2O)_1
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4130 atoms in group subset_H(H2O)_1
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4140 atoms in group subset_H(H2O)_1
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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
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4170 atoms in group subset_H(H2O)_1
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4180 atoms in group subset_H(H2O)_1
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4190 atoms in group subset_H(H2O)_1
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4200 atoms in group subset_H(H2O)_1
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4210 atoms in group subset_H(H2O)_1
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4218 atoms in group subset_H(H2O)_1
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10 atoms in group subset_O(SO4)_1
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20 atoms in group subset_O(SO4)_1
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30 atoms in group subset_O(SO4)_1
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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
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60 atoms in group subset_O(SO4)_1
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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