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 9.5
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 (32.73776 32.73776 62.592124)
2 by 4 by 4 MPI processor grid
reading atoms ...
6563 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning impropers ...
4 = max impropers/atom
reading bonds ...
4106 bonds
reading angles ...
2141 angles
reading impropers ...
88 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 = 0.033 seconds
include parameters.dat
bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o-
bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o*
angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S-
angle_coeff 2 103.7 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 # * s_ * *
angle_coeff 1 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h*
angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 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 # * s_ * *
pair_coeff 1 1 0.05899 5.1728 # Cl -
pair_coeff 2 2 0 1.098 # hw -
pair_coeff 3 3 0.4691 3.292 # K+ -
pair_coeff 4 4 0.3727 1.635 # Li+ -
pair_coeff 5 5 0.2951 2.3959 # mg+ -
pair_coeff 6 6 0.3828 2.494 # Na+ -
pair_coeff 7 7 0.148 3.7824 # o* -
pair_coeff 8 8 0.1436 3.6173 # o1S- -
pair_coeff 9 9 0.24 4.08 # s4o- -
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
kspace_style ewald 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
6563 atoms in group movable
group fixed subtract all movable
0 atoms in group fixed
compute sum_f1 movable reduce sum fx fy fz
variable sum_fx equal c_sum_f1[1]
variable sum_fy equal c_sum_f1[2]
variable sum_fz equal c_sum_f1[3]
#
# Subsets
#
group subset_Li id 1 2 3 4 5
5 atoms in group subset_Li
group subset_Na id 6 7 8 9 10 11 12 13 14 15
10 atoms in group subset_Na
group subset_Na id 16 17 18 19 20 21 22 23 24 25
20 atoms in group subset_Na
group subset_Na id 26 27 28 29 30 31 32 33 34 35
30 atoms in group subset_Na
group subset_Na id 36 37 38 39 40 41 42 43 44 45
40 atoms in group subset_Na
group subset_K id 46 47 48 49 50 51 52 53 54 55
10 atoms in group subset_K
group subset_K id 56 57 58 59 60 61 62 63 64 65
20 atoms in group subset_K
group subset_K id 66 67 68 69 70 71 72 73
28 atoms in group subset_K
group subset_Mg id 74 75 76 77 78 79 80 81 82 83
10 atoms in group subset_Mg
group subset_Mg id 84 85 86 87 88 89 90 91 92 93
20 atoms in group subset_Mg
group subset_Mg id 94 95 96 97 98 99 100 101 102 103
30 atoms in group subset_Mg
group subset_Mg id 104 105 106 107 108 109 110 111 112 113
40 atoms in group subset_Mg
group subset_Mg id 114 115 116 117 118 119 120 121 122 123
50 atoms in group subset_Mg
group subset_Mg id 124 125 126 127 128 129 130 131 132 133
60 atoms in group subset_Mg
group subset_Mg id 134 135 136 137 138 139 140 141 142 143
70 atoms in group subset_Mg
group subset_Mg id 144 145 146 147 148 149 150 151 152 153
80 atoms in group subset_Mg
group subset_Mg id 154 155 156 157 158 159 160 161 162 163
90 atoms in group subset_Mg
group subset_Mg id 164 165 166 167 168 169 170 171 172 173
100 atoms in group subset_Mg
group subset_Mg id 174 175 176 177 178 179 180 181
108 atoms in group subset_Mg
group subset_Cl id 182 183 184 185 186 187 188 189 190 191
10 atoms in group subset_Cl
group subset_Cl id 192 193 194 195 196 197 198 199 200 201
20 atoms in group subset_Cl
group subset_Cl id 202 203 204 205 206 207 208 209 210 211
30 atoms in group subset_Cl
group subset_Cl id 212 213 214 215 216 217 218 219 220 221
40 atoms in group subset_Cl
group subset_Cl id 222 223 224 225 226 227 228 229 230 231
50 atoms in group subset_Cl
group subset_Cl id 232 233 234 235 236 237 238 239 240 241
60 atoms in group subset_Cl
group subset_Cl id 242 243 244 245 246 247 248 249 250 251
70 atoms in group subset_Cl
group subset_Cl id 252 253 254 255 256 257 258 259 260 261
80 atoms in group subset_Cl
group subset_Cl id 262 263 264 265 266 267 268 269 270 271
90 atoms in group subset_Cl
group subset_Cl id 272 273 274 275 276 277 278 279 280 281
100 atoms in group subset_Cl
group subset_Cl id 282 283 284 285 286 287 288 289 290 291
110 atoms in group subset_Cl
group subset_Cl id 292 293 294 295 296 297 298 299 300 301
120 atoms in group subset_Cl
group subset_Cl id 302 303 304 305 306 307 308 309 310 311
130 atoms in group subset_Cl
group subset_Cl id 312 313 314 315 316 317 318 319 320 321
140 atoms in group subset_Cl
group subset_Cl id 322 323 324 325 326 327 328 329 330 331
150 atoms in group subset_Cl
group subset_Cl id 332 333 334 335 336 337 338 339 340 341
160 atoms in group subset_Cl
group subset_Cl id 342 343 344 345 346 347 348 349 350 351
170 atoms in group subset_Cl
group subset_Cl id 352 353 354 355 356 357 358 359 360 361
180 atoms in group subset_Cl
group subset_Cl id 362 363 364 365 366 367 368 369 370 371
190 atoms in group subset_Cl
group subset_Cl id 372 373 374 375 376 377 378 379 380 381
200 atoms in group subset_Cl
group subset_Cl id 382 383 384 385 386 387 388 389 390 391
210 atoms in group subset_Cl
group subset_Cl id 392 393 394 395 396 397 398 399 400 401
220 atoms in group subset_Cl
group subset_Cl id 402 403 404 405 406 407 408 409 410 411
230 atoms in group subset_Cl
group subset_Cl id 412 413 414 415 416 417 418 419 420 421
240 atoms in group subset_Cl
group subset_Cl id 422 423 424 425 426
245 atoms in group subset_Cl
group subset_O(SO4) id 428 429 430 431 433 434 435 436 438 439
10 atoms in group subset_O(SO4)
group subset_O(SO4) id 440 441 443 444 445 446 448 449 450 451
20 atoms in group subset_O(SO4)
group subset_O(SO4) id 453 454 455 456 458 459 460 461 463 464
30 atoms in group subset_O(SO4)
group subset_O(SO4) id 465 466 468 469 470 471 473 474 475 476
40 atoms in group subset_O(SO4)
group subset_O(SO4) id 478 479 480 481 483 484 485 486 488 489
50 atoms in group subset_O(SO4)
group subset_O(SO4) id 490 491 493 494 495 496 498 499 500 501
60 atoms in group subset_O(SO4)
group subset_O(SO4) id 503 504 505 506 508 509 510 511 513 514
70 atoms in group subset_O(SO4)
group subset_O(SO4) id 515 516 518 519 520 521 523 524 525 526
80 atoms in group subset_O(SO4)
group subset_O(SO4) id 528 529 530 531 533 534 535 536
88 atoms in group subset_O(SO4)
group subset_S(SO4) id 427 432 437 442 447 452 457 462 467 472
10 atoms in group subset_S(SO4)
group subset_S(SO4) id 477 482 487 492 497 502 507 512 517 522
20 atoms in group subset_S(SO4)
group subset_S(SO4) id 527 532
22 atoms in group subset_S(SO4)
group subset_O(H2O) id 537 540 543 546 549 552 555 558 561 564
10 atoms in group subset_O(H2O)
group subset_O(H2O) id 567 570 573 576 579 582 585 588 591 594
20 atoms in group subset_O(H2O)
group subset_O(H2O) id 597 600 603 606 609 612 615 618 621 624
30 atoms in group subset_O(H2O)
group subset_O(H2O) id 627 630 633 636 639 642 645 648 651 654
40 atoms in group subset_O(H2O)
group subset_O(H2O) id 657 660 663 666 669 672 675 678 681 684
50 atoms in group subset_O(H2O)
group subset_O(H2O) id 687 690 693 696 699 702 705 708 711 714
60 atoms in group subset_O(H2O)
group subset_O(H2O) id 717 720 723 726 729 732 735 738 741 744
70 atoms in group subset_O(H2O)
group subset_O(H2O) id 747 750 753 756 759 762 765 768 771 774
80 atoms in group subset_O(H2O)
group subset_O(H2O) id 777 780 783 786 789 792 795 798 801 804
90 atoms in group subset_O(H2O)
group subset_O(H2O) id 807 810 813 816 819 822 825 828 831 834
100 atoms in group subset_O(H2O)
group subset_O(H2O) id 837 840 843 846 849 852 855 858 861 864
110 atoms in group subset_O(H2O)
group subset_O(H2O) id 867 870 873 876 879 882 885 888 891 894
120 atoms in group subset_O(H2O)
group subset_O(H2O) id 897 900 903 906 909 912 915 918 921 924
130 atoms in group subset_O(H2O)
group subset_O(H2O) id 927 930 933 936 939 942 945 948 951 954
140 atoms in group subset_O(H2O)
group subset_O(H2O) id 957 960 963 966 969 972 975 978 981 984
150 atoms in group subset_O(H2O)
group subset_O(H2O) id 987 990 993 996 999 1002 1005 1008 1011 1014
160 atoms in group subset_O(H2O)
group subset_O(H2O) id 1017 1020 1023 1026 1029 1032 1035 1038 1041 1044
170 atoms in group subset_O(H2O)
group subset_O(H2O) id 1047 1050 1053 1056 1059 1062 1065 1068 1071 1074
180 atoms in group subset_O(H2O)
group subset_O(H2O) id 1077 1080 1083 1086 1089 1092 1095 1098 1101 1104
190 atoms in group subset_O(H2O)
group subset_O(H2O) id 1107 1110 1113 1116 1119 1122 1125 1128 1131 1134
200 atoms in group subset_O(H2O)
group subset_O(H2O) id 1137 1140 1143 1146 1149 1152 1155 1158 1161 1164
210 atoms in group subset_O(H2O)
group subset_O(H2O) id 1167 1170 1173 1176 1179 1182 1185 1188 1191 1194
220 atoms in group subset_O(H2O)
group subset_O(H2O) id 1197 1200 1203 1206 1209 1212 1215 1218 1221 1224
230 atoms in group subset_O(H2O)
group subset_O(H2O) id 1227 1230 1233 1236 1239 1242 1245 1248 1251 1254
240 atoms in group subset_O(H2O)
group subset_O(H2O) id 1257 1260 1263 1266 1269 1272 1275 1278 1281 1284
250 atoms in group subset_O(H2O)
group subset_O(H2O) id 1287 1290 1293 1296 1299 1302 1305 1308 1311 1314
260 atoms in group subset_O(H2O)
group subset_O(H2O) id 1317 1320 1323 1326 1329 1332 1335 1338 1341 1344
270 atoms in group subset_O(H2O)
group subset_O(H2O) id 1347 1350 1353 1356 1359 1362 1365 1368 1371 1374
280 atoms in group subset_O(H2O)
group subset_O(H2O) id 1377 1380 1383 1386 1389 1392 1395 1398 1401 1404
290 atoms in group subset_O(H2O)
group subset_O(H2O) id 1407 1410 1413 1416 1419 1422 1425 1428 1431 1434
300 atoms in group subset_O(H2O)
group subset_O(H2O) id 1437 1440 1443 1446 1449 1452 1455 1458 1461 1464
310 atoms in group subset_O(H2O)
group subset_O(H2O) id 1467 1470 1473 1476 1479 1482 1485 1488 1491 1494
320 atoms in group subset_O(H2O)
group subset_O(H2O) id 1497 1500 1503 1506 1509 1512 1515 1518 1521 1524
330 atoms in group subset_O(H2O)
group subset_O(H2O) id 1527 1530 1533 1536 1539 1542 1545 1548 1551 1554
340 atoms in group subset_O(H2O)
group subset_O(H2O) id 1557 1560 1563 1566 1569 1572 1575 1578 1581 1584
350 atoms in group subset_O(H2O)
group subset_O(H2O) id 1587 1590 1593 1596 1599 1602 1605 1608 1611 1614
360 atoms in group subset_O(H2O)
group subset_O(H2O) id 1617 1620 1623 1626 1629 1632 1635 1638 1641 1644
370 atoms in group subset_O(H2O)
group subset_O(H2O) id 1647 1650 1653 1656 1659 1662 1665 1668 1671 1674
380 atoms in group subset_O(H2O)
group subset_O(H2O) id 1677 1680 1683 1686 1689 1692 1695 1698 1701 1704
390 atoms in group subset_O(H2O)
group subset_O(H2O) id 1707 1710 1713 1716 1719 1722 1725 1728 1731 1734
400 atoms in group subset_O(H2O)
group subset_O(H2O) id 1737 1740 1743 1746 1749 1752 1755 1758 1761 1764
410 atoms in group subset_O(H2O)
group subset_O(H2O) id 1767 1770 1773 1776 1779 1782 1785 1788 1791 1794
420 atoms in group subset_O(H2O)
group subset_O(H2O) id 1797 1800 1803 1806 1809 1812 1815 1818 1821 1824
430 atoms in group subset_O(H2O)
group subset_O(H2O) id 1827 1830 1833 1836 1839 1842 1845 1848 1851 1854
440 atoms in group subset_O(H2O)
group subset_O(H2O) id 1857 1860 1863 1866 1869 1872 1875 1878 1881 1884
450 atoms in group subset_O(H2O)
group subset_O(H2O) id 1887 1890 1893 1896 1899 1902 1905 1908 1911 1914
460 atoms in group subset_O(H2O)
group subset_O(H2O) id 1917 1920 1923 1926 1929 1932 1935 1938 1941 1944
470 atoms in group subset_O(H2O)
group subset_O(H2O) id 1947 1950 1953 1956 1959 1962 1965 1968 1971 1974
480 atoms in group subset_O(H2O)
group subset_O(H2O) id 1977 1980 1983 1986 1989 1992 1995 1998 2001 2004
490 atoms in group subset_O(H2O)
group subset_O(H2O) id 2007 2010 2013 2016 2019 2022 2025 2028 2031 2034
500 atoms in group subset_O(H2O)
group subset_O(H2O) id 2037 2040 2043 2046 2049 2052 2055 2058 2061 2064
510 atoms in group subset_O(H2O)
group subset_O(H2O) id 2067 2070 2073 2076 2079 2082 2085 2088 2091 2094
520 atoms in group subset_O(H2O)
group subset_O(H2O) id 2097 2100 2103 2106 2109 2112 2115 2118 2121 2124
530 atoms in group subset_O(H2O)
group subset_O(H2O) id 2127 2130 2133 2136 2139 2142 2145 2148 2151 2154
540 atoms in group subset_O(H2O)
group subset_O(H2O) id 2157 2160 2163 2166 2169 2172 2175 2178 2181 2184
550 atoms in group subset_O(H2O)
group subset_O(H2O) id 2187 2190 2193 2196 2199 2202 2205 2208 2211 2214
560 atoms in group subset_O(H2O)
group subset_O(H2O) id 2217 2220 2223 2226 2229 2232 2235 2238 2241 2244
570 atoms in group subset_O(H2O)
group subset_O(H2O) id 2247 2250 2253 2256 2259 2262 2265 2268 2271 2274
580 atoms in group subset_O(H2O)
group subset_O(H2O) id 2277 2280 2283 2286 2289 2292 2295 2298 2301 2304
590 atoms in group subset_O(H2O)
group subset_O(H2O) id 2307 2310 2313 2316 2319 2322 2325 2328 2331 2334
600 atoms in group subset_O(H2O)
group subset_O(H2O) id 2337 2340 2343 2346 2349 2352 2355 2358 2361 2364
610 atoms in group subset_O(H2O)
group subset_O(H2O) id 2367 2370 2373 2376 2379 2382 2385 2388 2391 2394
620 atoms in group subset_O(H2O)
group subset_O(H2O) id 2397 2400 2403 2406 2409 2412 2415 2418 2421 2424
630 atoms in group subset_O(H2O)
group subset_O(H2O) id 2427 2430 2433 2436 2439 2442 2445 2448 2451 2454
640 atoms in group subset_O(H2O)
group subset_O(H2O) id 2457 2460 2463 2466 2469 2472 2475 2478 2481 2484
650 atoms in group subset_O(H2O)
group subset_O(H2O) id 2487 2490 2493 2496 2499 2502 2505 2508 2511 2514
660 atoms in group subset_O(H2O)
group subset_O(H2O) id 2517 2520 2523 2526 2529 2532 2535 2538 2541 2544
670 atoms in group subset_O(H2O)
group subset_O(H2O) id 2547 2550 2553 2556 2559 2562 2565 2568 2571 2574
680 atoms in group subset_O(H2O)
group subset_O(H2O) id 2577 2580 2583 2586 2589 2592 2595 2598 2601 2604
690 atoms in group subset_O(H2O)
group subset_O(H2O) id 2607 2610 2613 2616 2619 2622 2625 2628 2631 2634
700 atoms in group subset_O(H2O)
group subset_O(H2O) id 2637 2640 2643 2646 2649 2652 2655 2658 2661 2664
710 atoms in group subset_O(H2O)
group subset_O(H2O) id 2667 2670 2673 2676 2679 2682 2685 2688 2691 2694
720 atoms in group subset_O(H2O)
group subset_O(H2O) id 2697 2700 2703 2706 2709 2712 2715 2718 2721 2724
730 atoms in group subset_O(H2O)
group subset_O(H2O) id 2727 2730 2733 2736 2739 2742 2745 2748 2751 2754
740 atoms in group subset_O(H2O)
group subset_O(H2O) id 2757 2760 2763 2766 2769 2772 2775 2778 2781 2784
750 atoms in group subset_O(H2O)
group subset_O(H2O) id 2787 2790 2793 2796 2799 2802 2805 2808 2811 2814
760 atoms in group subset_O(H2O)
group subset_O(H2O) id 2817 2820 2823 2826 2829 2832 2835 2838 2841 2844
770 atoms in group subset_O(H2O)
group subset_O(H2O) id 2847 2850 2853 2856 2859 2862 2865 2868 2871 2874
780 atoms in group subset_O(H2O)
group subset_O(H2O) id 2877 2880 2883 2886 2889 2892 2895 2898 2901 2904
790 atoms in group subset_O(H2O)
group subset_O(H2O) id 2907 2910 2913 2916 2919 2922 2925 2928 2931 2934
800 atoms in group subset_O(H2O)
group subset_O(H2O) id 2937 2940 2943 2946 2949 2952 2955 2958 2961 2964
810 atoms in group subset_O(H2O)
group subset_O(H2O) id 2967 2970 2973 2976 2979 2982 2985 2988 2991 2994
820 atoms in group subset_O(H2O)
group subset_O(H2O) id 2997 3000 3003 3006 3009 3012 3015 3018 3021 3024
830 atoms in group subset_O(H2O)
group subset_O(H2O) id 3027 3030 3033 3036 3039 3042 3045 3048 3051 3054
840 atoms in group subset_O(H2O)
group subset_O(H2O) id 3057 3060 3063 3066 3069 3072 3075 3078 3081 3084
850 atoms in group subset_O(H2O)
group subset_O(H2O) id 3087 3090 3093 3096 3099 3102 3105 3108 3111 3114
860 atoms in group subset_O(H2O)
group subset_O(H2O) id 3117 3120 3123 3126 3129 3132 3135 3138 3141 3144
870 atoms in group subset_O(H2O)
group subset_O(H2O) id 3147 3150 3153 3156 3159 3162 3165 3168 3171 3174
880 atoms in group subset_O(H2O)
group subset_O(H2O) id 3177 3180 3183 3186 3189 3192 3195 3198 3201 3204
890 atoms in group subset_O(H2O)
group subset_O(H2O) id 3207 3210 3213 3216 3219 3222 3225 3228 3231 3234
900 atoms in group subset_O(H2O)
group subset_O(H2O) id 3237 3240 3243 3246 3249 3252 3255 3258 3261 3264
910 atoms in group subset_O(H2O)
group subset_O(H2O) id 3267 3270 3273 3276 3279 3282 3285 3288 3291 3294
920 atoms in group subset_O(H2O)
group subset_O(H2O) id 3297 3300 3303 3306 3309 3312 3315 3318 3321 3324
930 atoms in group subset_O(H2O)
group subset_O(H2O) id 3327 3330 3333 3336 3339 3342 3345 3348 3351 3354
940 atoms in group subset_O(H2O)
group subset_O(H2O) id 3357 3360 3363 3366 3369 3372 3375 3378 3381 3384
950 atoms in group subset_O(H2O)
group subset_O(H2O) id 3387 3390 3393 3396 3399 3402 3405 3408 3411 3414
960 atoms in group subset_O(H2O)
group subset_O(H2O) id 3417 3420 3423 3426 3429 3432 3435 3438 3441 3444
970 atoms in group subset_O(H2O)
group subset_O(H2O) id 3447 3450 3453 3456 3459 3462 3465 3468 3471 3474
980 atoms in group subset_O(H2O)
group subset_O(H2O) id 3477 3480 3483 3486 3489 3492 3495 3498 3501 3504
990 atoms in group subset_O(H2O)
group subset_O(H2O) id 3507 3510 3513 3516 3519 3522 3525 3528 3531 3534
1000 atoms in group subset_O(H2O)
group subset_O(H2O) id 3537 3540 3543 3546 3549 3552 3555 3558 3561 3564
1010 atoms in group subset_O(H2O)
group subset_O(H2O) id 3567 3570 3573 3576 3579 3582 3585 3588 3591 3594
1020 atoms in group subset_O(H2O)
group subset_O(H2O) id 3597 3600 3603 3606 3609 3612 3615 3618 3621 3624
1030 atoms in group subset_O(H2O)
group subset_O(H2O) id 3627 3630 3633 3636 3639 3642 3645 3648 3651 3654
1040 atoms in group subset_O(H2O)
group subset_O(H2O) id 3657 3660 3663 3666 3669 3672 3675 3678 3681 3684
1050 atoms in group subset_O(H2O)
group subset_O(H2O) id 3687 3690 3693 3696 3699 3702 3705 3708 3711 3714
1060 atoms in group subset_O(H2O)
group subset_O(H2O) id 3717 3720 3723 3726 3729 3732 3735 3738 3741 3744
1070 atoms in group subset_O(H2O)
group subset_O(H2O) id 3747 3750 3753 3756 3759 3762 3765 3768 3771 3774
1080 atoms in group subset_O(H2O)
group subset_O(H2O) id 3777 3780 3783 3786 3789 3792 3795 3798 3801 3804
1090 atoms in group subset_O(H2O)
group subset_O(H2O) id 3807 3810 3813 3816 3819 3822 3825 3828 3831 3834
1100 atoms in group subset_O(H2O)
group subset_O(H2O) id 3837 3840 3843 3846 3849 3852 3855 3858 3861 3864
1110 atoms in group subset_O(H2O)
group subset_O(H2O) id 3867 3870 3873 3876 3879 3882 3885 3888 3891 3894
1120 atoms in group subset_O(H2O)
group subset_O(H2O) id 3897 3900 3903 3906 3909 3912 3915 3918 3921 3924
1130 atoms in group subset_O(H2O)
group subset_O(H2O) id 3927 3930 3933 3936 3939 3942 3945 3948 3951 3954
1140 atoms in group subset_O(H2O)
group subset_O(H2O) id 3957 3960 3963 3966 3969 3972 3975 3978 3981 3984
1150 atoms in group subset_O(H2O)
group subset_O(H2O) id 3987 3990 3993 3996 3999 4002 4005 4008 4011 4014
1160 atoms in group subset_O(H2O)
group subset_O(H2O) id 4017 4020 4023 4026 4029 4032 4035 4038 4041 4044
1170 atoms in group subset_O(H2O)
group subset_O(H2O) id 4047 4050 4053 4056 4059 4062 4065 4068 4071 4074
1180 atoms in group subset_O(H2O)
group subset_O(H2O) id 4077 4080 4083 4086 4089 4092 4095 4098 4101 4104
1190 atoms in group subset_O(H2O)
group subset_O(H2O) id 4107 4110 4113 4116 4119 4122 4125 4128 4131 4134
1200 atoms in group subset_O(H2O)
group subset_O(H2O) id 4137 4140 4143 4146 4149 4152 4155 4158 4161 4164
1210 atoms in group subset_O(H2O)
group subset_O(H2O) id 4167 4170 4173 4176 4179 4182 4185 4188 4191 4194
1220 atoms in group subset_O(H2O)
group subset_O(H2O) id 4197 4200 4203 4206 4209 4212 4215 4218 4221 4224
1230 atoms in group subset_O(H2O)
group subset_O(H2O) id 4227 4230 4233 4236 4239 4242 4245 4248 4251 4254
1240 atoms in group subset_O(H2O)
group subset_O(H2O) id 4257 4260 4263 4266 4269 4272 4275 4278 4281 4284
1250 atoms in group subset_O(H2O)
group subset_O(H2O) id 4287 4290 4293 4296 4299 4302 4305 4308 4311 4314
1260 atoms in group subset_O(H2O)
group subset_O(H2O) id 4317 4320 4323 4326 4329 4332 4335 4338 4341 4344
1270 atoms in group subset_O(H2O)
group subset_O(H2O) id 4347 4350 4353 4356 4359 4362 4365 4368 4371 4374
1280 atoms in group subset_O(H2O)
group subset_O(H2O) id 4377 4380 4383 4386 4389 4392 4395 4398 4401 4404
1290 atoms in group subset_O(H2O)
group subset_O(H2O) id 4407 4410 4413 4416 4419 4422 4425 4428 4431 4434
1300 atoms in group subset_O(H2O)
group subset_O(H2O) id 4437 4440 4443 4446 4449 4452 4455 4458 4461 4464
1310 atoms in group subset_O(H2O)
group subset_O(H2O) id 4467 4470 4473 4476 4479 4482 4485 4488 4491 4494
1320 atoms in group subset_O(H2O)
group subset_O(H2O) id 4497 4500 4503 4506 4509 4512 4515 4518 4521 4524
1330 atoms in group subset_O(H2O)
group subset_O(H2O) id 4527 4530 4533 4536 4539 4542 4545 4548 4551 4554
1340 atoms in group subset_O(H2O)
group subset_O(H2O) id 4557 4560 4563 4566 4569 4572 4575 4578 4581 4584
1350 atoms in group subset_O(H2O)
group subset_O(H2O) id 4587 4590 4593 4596 4599 4602 4605 4608 4611 4614
1360 atoms in group subset_O(H2O)
group subset_O(H2O) id 4617 4620 4623 4626 4629 4632 4635 4638 4641 4644
1370 atoms in group subset_O(H2O)
group subset_O(H2O) id 4647 4650 4653 4656 4659 4662 4665 4668 4671 4674
1380 atoms in group subset_O(H2O)
group subset_O(H2O) id 4677 4680 4683 4686 4689 4692 4695 4698 4701 4704
1390 atoms in group subset_O(H2O)
group subset_O(H2O) id 4707 4710 4713 4716 4719 4722 4725 4728 4731 4734
1400 atoms in group subset_O(H2O)
group subset_O(H2O) id 4737 4740 4743 4746 4749 4752 4755 4758 4761 4764
1410 atoms in group subset_O(H2O)
group subset_O(H2O) id 4767 4770 4773 4776 4779 4782 4785 4788 4791 4794
1420 atoms in group subset_O(H2O)
group subset_O(H2O) id 4797 4800 4803 4806 4809 4812 4815 4818 4821 4824
1430 atoms in group subset_O(H2O)
group subset_O(H2O) id 4827 4830 4833 4836 4839 4842 4845 4848 4851 4854
1440 atoms in group subset_O(H2O)
group subset_O(H2O) id 4857 4860 4863 4866 4869 4872 4875 4878 4881 4884
1450 atoms in group subset_O(H2O)
group subset_O(H2O) id 4887 4890 4893 4896 4899 4902 4905 4908 4911 4914
1460 atoms in group subset_O(H2O)
group subset_O(H2O) id 4917 4920 4923 4926 4929 4932 4935 4938 4941 4944
1470 atoms in group subset_O(H2O)
group subset_O(H2O) id 4947 4950 4953 4956 4959 4962 4965 4968 4971 4974
1480 atoms in group subset_O(H2O)
group subset_O(H2O) id 4977 4980 4983 4986 4989 4992 4995 4998 5001 5004
1490 atoms in group subset_O(H2O)
group subset_O(H2O) id 5007 5010 5013 5016 5019 5022 5025 5028 5031 5034
1500 atoms in group subset_O(H2O)
group subset_O(H2O) id 5037 5040 5043 5046 5049 5052 5055 5058 5061 5064
1510 atoms in group subset_O(H2O)
group subset_O(H2O) id 5067 5070 5073 5076 5079 5082 5085 5088 5091 5094
1520 atoms in group subset_O(H2O)
group subset_O(H2O) id 5097 5100 5103 5106 5109 5112 5115 5118 5121 5124
1530 atoms in group subset_O(H2O)
group subset_O(H2O) id 5127 5130 5133 5136 5139 5142 5145 5148 5151 5154
1540 atoms in group subset_O(H2O)
group subset_O(H2O) id 5157 5160 5163 5166 5169 5172 5175 5178 5181 5184
1550 atoms in group subset_O(H2O)
group subset_O(H2O) id 5187 5190 5193 5196 5199 5202 5205 5208 5211 5214
1560 atoms in group subset_O(H2O)
group subset_O(H2O) id 5217 5220 5223 5226 5229 5232 5235 5238 5241 5244
1570 atoms in group subset_O(H2O)
group subset_O(H2O) id 5247 5250 5253 5256 5259 5262 5265 5268 5271 5274
1580 atoms in group subset_O(H2O)
group subset_O(H2O) id 5277 5280 5283 5286 5289 5292 5295 5298 5301 5304
1590 atoms in group subset_O(H2O)
group subset_O(H2O) id 5307 5310 5313 5316 5319 5322 5325 5328 5331 5334
1600 atoms in group subset_O(H2O)
group subset_O(H2O) id 5337 5340 5343 5346 5349 5352 5355 5358 5361 5364
1610 atoms in group subset_O(H2O)
group subset_O(H2O) id 5367 5370 5373 5376 5379 5382 5385 5388 5391 5394
1620 atoms in group subset_O(H2O)
group subset_O(H2O) id 5397 5400 5403 5406 5409 5412 5415 5418 5421 5424
1630 atoms in group subset_O(H2O)
group subset_O(H2O) id 5427 5430 5433 5436 5439 5442 5445 5448 5451 5454
1640 atoms in group subset_O(H2O)
group subset_O(H2O) id 5457 5460 5463 5466 5469 5472 5475 5478 5481 5484
1650 atoms in group subset_O(H2O)
group subset_O(H2O) id 5487 5490 5493 5496 5499 5502 5505 5508 5511 5514
1660 atoms in group subset_O(H2O)
group subset_O(H2O) id 5517 5520 5523 5526 5529 5532 5535 5538 5541 5544
1670 atoms in group subset_O(H2O)
group subset_O(H2O) id 5547 5550 5553 5556 5559 5562 5565 5568 5571 5574
1680 atoms in group subset_O(H2O)
group subset_O(H2O) id 5577 5580 5583 5586 5589 5592 5595 5598 5601 5604
1690 atoms in group subset_O(H2O)
group subset_O(H2O) id 5607 5610 5613 5616 5619 5622 5625 5628 5631 5634
1700 atoms in group subset_O(H2O)
group subset_O(H2O) id 5637 5640 5643 5646 5649 5652 5655 5658 5661 5664
1710 atoms in group subset_O(H2O)
group subset_O(H2O) id 5667 5670 5673 5676 5679 5682 5685 5688 5691 5694
1720 atoms in group subset_O(H2O)
group subset_O(H2O) id 5697 5700 5703 5706 5709 5712 5715 5718 5721 5724
1730 atoms in group subset_O(H2O)
group subset_O(H2O) id 5727 5730 5733 5736 5739 5742 5745 5748 5751 5754
1740 atoms in group subset_O(H2O)
group subset_O(H2O) id 5757 5760 5763 5766 5769 5772 5775 5778 5781 5784
1750 atoms in group subset_O(H2O)
group subset_O(H2O) id 5787 5790 5793 5796 5799 5802 5805 5808 5811 5814
1760 atoms in group subset_O(H2O)
group subset_O(H2O) id 5817 5820 5823 5826 5829 5832 5835 5838 5841 5844
1770 atoms in group subset_O(H2O)
group subset_O(H2O) id 5847 5850 5853 5856 5859 5862 5865 5868 5871 5874
1780 atoms in group subset_O(H2O)
group subset_O(H2O) id 5877 5880 5883 5886 5889 5892 5895 5898 5901 5904
1790 atoms in group subset_O(H2O)
group subset_O(H2O) id 5907 5910 5913 5916 5919 5922 5925 5928 5931 5934
1800 atoms in group subset_O(H2O)
group subset_O(H2O) id 5937 5940 5943 5946 5949 5952 5955 5958 5961 5964
1810 atoms in group subset_O(H2O)
group subset_O(H2O) id 5967 5970 5973 5976 5979 5982 5985 5988 5991 5994
1820 atoms in group subset_O(H2O)
group subset_O(H2O) id 5997 6000 6003 6006 6009 6012 6015 6018 6021 6024
1830 atoms in group subset_O(H2O)
group subset_O(H2O) id 6027 6030 6033 6036 6039 6042 6045 6048 6051 6054
1840 atoms in group subset_O(H2O)
group subset_O(H2O) id 6057 6060 6063 6066 6069 6072 6075 6078 6081 6084
1850 atoms in group subset_O(H2O)
group subset_O(H2O) id 6087 6090 6093 6096 6099 6102 6105 6108 6111 6114
1860 atoms in group subset_O(H2O)
group subset_O(H2O) id 6117 6120 6123 6126 6129 6132 6135 6138 6141 6144
1870 atoms in group subset_O(H2O)
group subset_O(H2O) id 6147 6150 6153 6156 6159 6162 6165 6168 6171 6174
1880 atoms in group subset_O(H2O)
group subset_O(H2O) id 6177 6180 6183 6186 6189 6192 6195 6198 6201 6204
1890 atoms in group subset_O(H2O)
group subset_O(H2O) id 6207 6210 6213 6216 6219 6222 6225 6228 6231 6234
1900 atoms in group subset_O(H2O)
group subset_O(H2O) id 6237 6240 6243 6246 6249 6252 6255 6258 6261 6264
1910 atoms in group subset_O(H2O)
group subset_O(H2O) id 6267 6270 6273 6276 6279 6282 6285 6288 6291 6294
1920 atoms in group subset_O(H2O)
group subset_O(H2O) id 6297 6300 6303 6306 6309 6312 6315 6318 6321 6324
1930 atoms in group subset_O(H2O)
group subset_O(H2O) id 6327 6330 6333 6336 6339 6342 6345 6348 6351 6354
1940 atoms in group subset_O(H2O)
group subset_O(H2O) id 6357 6360 6363 6366 6369 6372 6375 6378 6381 6384
1950 atoms in group subset_O(H2O)
group subset_O(H2O) id 6387 6390 6393 6396 6399 6402 6405 6408 6411 6414
1960 atoms in group subset_O(H2O)
group subset_O(H2O) id 6417 6420 6423 6426 6429 6432 6435 6438 6441 6444
1970 atoms in group subset_O(H2O)
group subset_O(H2O) id 6447 6450 6453 6456 6459 6462 6465 6468 6471 6474
1980 atoms in group subset_O(H2O)
group subset_O(H2O) id 6477 6480 6483 6486 6489 6492 6495 6498 6501 6504
1990 atoms in group subset_O(H2O)
group subset_O(H2O) id 6507 6510 6513 6516 6519 6522 6525 6528 6531 6534
2000 atoms in group subset_O(H2O)
group subset_O(H2O) id 6537 6540 6543 6546 6549 6552 6555 6558 6561
2009 atoms in group subset_O(H2O)
group subset_H(H2O) id 538 539 541 542 544 545 547 548 550 551
10 atoms in group subset_H(H2O)
group subset_H(H2O) id 553 554 556 557 559 560 562 563 565 566
20 atoms in group subset_H(H2O)
group subset_H(H2O) id 568 569 571 572 574 575 577 578 580 581
30 atoms in group subset_H(H2O)
group subset_H(H2O) id 583 584 586 587 589 590 592 593 595 596
40 atoms in group subset_H(H2O)
group subset_H(H2O) id 598 599 601 602 604 605 607 608 610 611
50 atoms in group subset_H(H2O)
group subset_H(H2O) id 613 614 616 617 619 620 622 623 625 626
60 atoms in group subset_H(H2O)
group subset_H(H2O) id 628 629 631 632 634 635 637 638 640 641
70 atoms in group subset_H(H2O)
group subset_H(H2O) id 643 644 646 647 649 650 652 653 655 656
80 atoms in group subset_H(H2O)
group subset_H(H2O) id 658 659 661 662 664 665 667 668 670 671
90 atoms in group subset_H(H2O)
group subset_H(H2O) id 673 674 676 677 679 680 682 683 685 686
100 atoms in group subset_H(H2O)
group subset_H(H2O) id 688 689 691 692 694 695 697 698 700 701
110 atoms in group subset_H(H2O)
group subset_H(H2O) id 703 704 706 707 709 710 712 713 715 716
120 atoms in group subset_H(H2O)
group subset_H(H2O) id 718 719 721 722 724 725 727 728 730 731
130 atoms in group subset_H(H2O)
group subset_H(H2O) id 733 734 736 737 739 740 742 743 745 746
140 atoms in group subset_H(H2O)
group subset_H(H2O) id 748 749 751 752 754 755 757 758 760 761
150 atoms in group subset_H(H2O)
group subset_H(H2O) id 763 764 766 767 769 770 772 773 775 776
160 atoms in group subset_H(H2O)
group subset_H(H2O) id 778 779 781 782 784 785 787 788 790 791
170 atoms in group subset_H(H2O)
group subset_H(H2O) id 793 794 796 797 799 800 802 803 805 806
180 atoms in group subset_H(H2O)
group subset_H(H2O) id 808 809 811 812 814 815 817 818 820 821
190 atoms in group subset_H(H2O)
group subset_H(H2O) id 823 824 826 827 829 830 832 833 835 836
200 atoms in group subset_H(H2O)
group subset_H(H2O) id 838 839 841 842 844 845 847 848 850 851
210 atoms in group subset_H(H2O)
group subset_H(H2O) id 853 854 856 857 859 860 862 863 865 866
220 atoms in group subset_H(H2O)
group subset_H(H2O) id 868 869 871 872 874 875 877 878 880 881
230 atoms in group subset_H(H2O)
group subset_H(H2O) id 883 884 886 887 889 890 892 893 895 896
240 atoms in group subset_H(H2O)
group subset_H(H2O) id 898 899 901 902 904 905 907 908 910 911
250 atoms in group subset_H(H2O)
group subset_H(H2O) id 913 914 916 917 919 920 922 923 925 926
260 atoms in group subset_H(H2O)
group subset_H(H2O) id 928 929 931 932 934 935 937 938 940 941
270 atoms in group subset_H(H2O)
group subset_H(H2O) id 943 944 946 947 949 950 952 953 955 956
280 atoms in group subset_H(H2O)
group subset_H(H2O) id 958 959 961 962 964 965 967 968 970 971
290 atoms in group subset_H(H2O)
group subset_H(H2O) id 973 974 976 977 979 980 982 983 985 986
300 atoms in group subset_H(H2O)
group subset_H(H2O) id 988 989 991 992 994 995 997 998 1000 1001
310 atoms in group subset_H(H2O)
group subset_H(H2O) id 1003 1004 1006 1007 1009 1010 1012 1013 1015 1016
320 atoms in group subset_H(H2O)
group subset_H(H2O) id 1018 1019 1021 1022 1024 1025 1027 1028 1030 1031
330 atoms in group subset_H(H2O)
group subset_H(H2O) id 1033 1034 1036 1037 1039 1040 1042 1043 1045 1046
340 atoms in group subset_H(H2O)
group subset_H(H2O) id 1048 1049 1051 1052 1054 1055 1057 1058 1060 1061
350 atoms in group subset_H(H2O)
group subset_H(H2O) id 1063 1064 1066 1067 1069 1070 1072 1073 1075 1076
360 atoms in group subset_H(H2O)
group subset_H(H2O) id 1078 1079 1081 1082 1084 1085 1087 1088 1090 1091
370 atoms in group subset_H(H2O)
group subset_H(H2O) id 1093 1094 1096 1097 1099 1100 1102 1103 1105 1106
380 atoms in group subset_H(H2O)
group subset_H(H2O) id 1108 1109 1111 1112 1114 1115 1117 1118 1120 1121
390 atoms in group subset_H(H2O)
group subset_H(H2O) id 1123 1124 1126 1127 1129 1130 1132 1133 1135 1136
400 atoms in group subset_H(H2O)
group subset_H(H2O) id 1138 1139 1141 1142 1144 1145 1147 1148 1150 1151
410 atoms in group subset_H(H2O)
group subset_H(H2O) id 1153 1154 1156 1157 1159 1160 1162 1163 1165 1166
420 atoms in group subset_H(H2O)
group subset_H(H2O) id 1168 1169 1171 1172 1174 1175 1177 1178 1180 1181
430 atoms in group subset_H(H2O)
group subset_H(H2O) id 1183 1184 1186 1187 1189 1190 1192 1193 1195 1196
440 atoms in group subset_H(H2O)
group subset_H(H2O) id 1198 1199 1201 1202 1204 1205 1207 1208 1210 1211
450 atoms in group subset_H(H2O)
group subset_H(H2O) id 1213 1214 1216 1217 1219 1220 1222 1223 1225 1226
460 atoms in group subset_H(H2O)
group subset_H(H2O) id 1228 1229 1231 1232 1234 1235 1237 1238 1240 1241
470 atoms in group subset_H(H2O)
group subset_H(H2O) id 1243 1244 1246 1247 1249 1250 1252 1253 1255 1256
480 atoms in group subset_H(H2O)
group subset_H(H2O) id 1258 1259 1261 1262 1264 1265 1267 1268 1270 1271
490 atoms in group subset_H(H2O)
group subset_H(H2O) id 1273 1274 1276 1277 1279 1280 1282 1283 1285 1286
500 atoms in group subset_H(H2O)
group subset_H(H2O) id 1288 1289 1291 1292 1294 1295 1297 1298 1300 1301
510 atoms in group subset_H(H2O)
group subset_H(H2O) id 1303 1304 1306 1307 1309 1310 1312 1313 1315 1316
520 atoms in group subset_H(H2O)
group subset_H(H2O) id 1318 1319 1321 1322 1324 1325 1327 1328 1330 1331
530 atoms in group subset_H(H2O)
group subset_H(H2O) id 1333 1334 1336 1337 1339 1340 1342 1343 1345 1346
540 atoms in group subset_H(H2O)
group subset_H(H2O) id 1348 1349 1351 1352 1354 1355 1357 1358 1360 1361
550 atoms in group subset_H(H2O)
group subset_H(H2O) id 1363 1364 1366 1367 1369 1370 1372 1373 1375 1376
560 atoms in group subset_H(H2O)
group subset_H(H2O) id 1378 1379 1381 1382 1384 1385 1387 1388 1390 1391
570 atoms in group subset_H(H2O)
group subset_H(H2O) id 1393 1394 1396 1397 1399 1400 1402 1403 1405 1406
580 atoms in group subset_H(H2O)
group subset_H(H2O) id 1408 1409 1411 1412 1414 1415 1417 1418 1420 1421
590 atoms in group subset_H(H2O)
group subset_H(H2O) id 1423 1424 1426 1427 1429 1430 1432 1433 1435 1436
600 atoms in group subset_H(H2O)
group subset_H(H2O) id 1438 1439 1441 1442 1444 1445 1447 1448 1450 1451
610 atoms in group subset_H(H2O)
group subset_H(H2O) id 1453 1454 1456 1457 1459 1460 1462 1463 1465 1466
620 atoms in group subset_H(H2O)
group subset_H(H2O) id 1468 1469 1471 1472 1474 1475 1477 1478 1480 1481
630 atoms in group subset_H(H2O)
group subset_H(H2O) id 1483 1484 1486 1487 1489 1490 1492 1493 1495 1496
640 atoms in group subset_H(H2O)
group subset_H(H2O) id 1498 1499 1501 1502 1504 1505 1507 1508 1510 1511
650 atoms in group subset_H(H2O)
group subset_H(H2O) id 1513 1514 1516 1517 1519 1520 1522 1523 1525 1526
660 atoms in group subset_H(H2O)
group subset_H(H2O) id 1528 1529 1531 1532 1534 1535 1537 1538 1540 1541
670 atoms in group subset_H(H2O)
group subset_H(H2O) id 1543 1544 1546 1547 1549 1550 1552 1553 1555 1556
680 atoms in group subset_H(H2O)
group subset_H(H2O) id 1558 1559 1561 1562 1564 1565 1567 1568 1570 1571
690 atoms in group subset_H(H2O)
group subset_H(H2O) id 1573 1574 1576 1577 1579 1580 1582 1583 1585 1586
700 atoms in group subset_H(H2O)
group subset_H(H2O) id 1588 1589 1591 1592 1594 1595 1597 1598 1600 1601
710 atoms in group subset_H(H2O)
group subset_H(H2O) id 1603 1604 1606 1607 1609 1610 1612 1613 1615 1616
720 atoms in group subset_H(H2O)
group subset_H(H2O) id 1618 1619 1621 1622 1624 1625 1627 1628 1630 1631
730 atoms in group subset_H(H2O)
group subset_H(H2O) id 1633 1634 1636 1637 1639 1640 1642 1643 1645 1646
740 atoms in group subset_H(H2O)
group subset_H(H2O) id 1648 1649 1651 1652 1654 1655 1657 1658 1660 1661
750 atoms in group subset_H(H2O)
group subset_H(H2O) id 1663 1664 1666 1667 1669 1670 1672 1673 1675 1676
760 atoms in group subset_H(H2O)
group subset_H(H2O) id 1678 1679 1681 1682 1684 1685 1687 1688 1690 1691
770 atoms in group subset_H(H2O)
group subset_H(H2O) id 1693 1694 1696 1697 1699 1700 1702 1703 1705 1706
780 atoms in group subset_H(H2O)
group subset_H(H2O) id 1708 1709 1711 1712 1714 1715 1717 1718 1720 1721
790 atoms in group subset_H(H2O)
group subset_H(H2O) id 1723 1724 1726 1727 1729 1730 1732 1733 1735 1736
800 atoms in group subset_H(H2O)
group subset_H(H2O) id 1738 1739 1741 1742 1744 1745 1747 1748 1750 1751
810 atoms in group subset_H(H2O)
group subset_H(H2O) id 1753 1754 1756 1757 1759 1760 1762 1763 1765 1766
820 atoms in group subset_H(H2O)
group subset_H(H2O) id 1768 1769 1771 1772 1774 1775 1777 1778 1780 1781
830 atoms in group subset_H(H2O)
group subset_H(H2O) id 1783 1784 1786 1787 1789 1790 1792 1793 1795 1796
840 atoms in group subset_H(H2O)
group subset_H(H2O) id 1798 1799 1801 1802 1804 1805 1807 1808 1810 1811
850 atoms in group subset_H(H2O)
group subset_H(H2O) id 1813 1814 1816 1817 1819 1820 1822 1823 1825 1826
860 atoms in group subset_H(H2O)
group subset_H(H2O) id 1828 1829 1831 1832 1834 1835 1837 1838 1840 1841
870 atoms in group subset_H(H2O)
group subset_H(H2O) id 1843 1844 1846 1847 1849 1850 1852 1853 1855 1856
880 atoms in group subset_H(H2O)
group subset_H(H2O) id 1858 1859 1861 1862 1864 1865 1867 1868 1870 1871
890 atoms in group subset_H(H2O)
group subset_H(H2O) id 1873 1874 1876 1877 1879 1880 1882 1883 1885 1886
900 atoms in group subset_H(H2O)
group subset_H(H2O) id 1888 1889 1891 1892 1894 1895 1897 1898 1900 1901
910 atoms in group subset_H(H2O)
group subset_H(H2O) id 1903 1904 1906 1907 1909 1910 1912 1913 1915 1916
920 atoms in group subset_H(H2O)
group subset_H(H2O) id 1918 1919 1921 1922 1924 1925 1927 1928 1930 1931
930 atoms in group subset_H(H2O)
group subset_H(H2O) id 1933 1934 1936 1937 1939 1940 1942 1943 1945 1946
940 atoms in group subset_H(H2O)
group subset_H(H2O) id 1948 1949 1951 1952 1954 1955 1957 1958 1960 1961
950 atoms in group subset_H(H2O)
group subset_H(H2O) id 1963 1964 1966 1967 1969 1970 1972 1973 1975 1976
960 atoms in group subset_H(H2O)
group subset_H(H2O) id 1978 1979 1981 1982 1984 1985 1987 1988 1990 1991
970 atoms in group subset_H(H2O)
group subset_H(H2O) id 1993 1994 1996 1997 1999 2000 2002 2003 2005 2006
980 atoms in group subset_H(H2O)
group subset_H(H2O) id 2008 2009 2011 2012 2014 2015 2017 2018 2020 2021
990 atoms in group subset_H(H2O)
group subset_H(H2O) id 2023 2024 2026 2027 2029 2030 2032 2033 2035 2036
1000 atoms in group subset_H(H2O)
group subset_H(H2O) id 2038 2039 2041 2042 2044 2045 2047 2048 2050 2051
1010 atoms in group subset_H(H2O)
group subset_H(H2O) id 2053 2054 2056 2057 2059 2060 2062 2063 2065 2066
1020 atoms in group subset_H(H2O)
group subset_H(H2O) id 2068 2069 2071 2072 2074 2075 2077 2078 2080 2081
1030 atoms in group subset_H(H2O)
group subset_H(H2O) id 2083 2084 2086 2087 2089 2090 2092 2093 2095 2096
1040 atoms in group subset_H(H2O)
group subset_H(H2O) id 2098 2099 2101 2102 2104 2105 2107 2108 2110 2111
1050 atoms in group subset_H(H2O)
group subset_H(H2O) id 2113 2114 2116 2117 2119 2120 2122 2123 2125 2126
1060 atoms in group subset_H(H2O)
group subset_H(H2O) id 2128 2129 2131 2132 2134 2135 2137 2138 2140 2141
1070 atoms in group subset_H(H2O)
group subset_H(H2O) id 2143 2144 2146 2147 2149 2150 2152 2153 2155 2156
1080 atoms in group subset_H(H2O)
group subset_H(H2O) id 2158 2159 2161 2162 2164 2165 2167 2168 2170 2171
1090 atoms in group subset_H(H2O)
group subset_H(H2O) id 2173 2174 2176 2177 2179 2180 2182 2183 2185 2186
1100 atoms in group subset_H(H2O)
group subset_H(H2O) id 2188 2189 2191 2192 2194 2195 2197 2198 2200 2201
1110 atoms in group subset_H(H2O)
group subset_H(H2O) id 2203 2204 2206 2207 2209 2210 2212 2213 2215 2216
1120 atoms in group subset_H(H2O)
group subset_H(H2O) id 2218 2219 2221 2222 2224 2225 2227 2228 2230 2231
1130 atoms in group subset_H(H2O)
group subset_H(H2O) id 2233 2234 2236 2237 2239 2240 2242 2243 2245 2246
1140 atoms in group subset_H(H2O)
group subset_H(H2O) id 2248 2249 2251 2252 2254 2255 2257 2258 2260 2261
1150 atoms in group subset_H(H2O)
group subset_H(H2O) id 2263 2264 2266 2267 2269 2270 2272 2273 2275 2276
1160 atoms in group subset_H(H2O)
group subset_H(H2O) id 2278 2279 2281 2282 2284 2285 2287 2288 2290 2291
1170 atoms in group subset_H(H2O)
group subset_H(H2O) id 2293 2294 2296 2297 2299 2300 2302 2303 2305 2306
1180 atoms in group subset_H(H2O)
group subset_H(H2O) id 2308 2309 2311 2312 2314 2315 2317 2318 2320 2321
1190 atoms in group subset_H(H2O)
group subset_H(H2O) id 2323 2324 2326 2327 2329 2330 2332 2333 2335 2336
1200 atoms in group subset_H(H2O)
group subset_H(H2O) id 2338 2339 2341 2342 2344 2345 2347 2348 2350 2351
1210 atoms in group subset_H(H2O)
group subset_H(H2O) id 2353 2354 2356 2357 2359 2360 2362 2363 2365 2366
1220 atoms in group subset_H(H2O)
group subset_H(H2O) id 2368 2369 2371 2372 2374 2375 2377 2378 2380 2381
1230 atoms in group subset_H(H2O)
group subset_H(H2O) id 2383 2384 2386 2387 2389 2390 2392 2393 2395 2396
1240 atoms in group subset_H(H2O)
group subset_H(H2O) id 2398 2399 2401 2402 2404 2405 2407 2408 2410 2411
1250 atoms in group subset_H(H2O)
group subset_H(H2O) id 2413 2414 2416 2417 2419 2420 2422 2423 2425 2426
1260 atoms in group subset_H(H2O)
group subset_H(H2O) id 2428 2429 2431 2432 2434 2435 2437 2438 2440 2441
1270 atoms in group subset_H(H2O)
group subset_H(H2O) id 2443 2444 2446 2447 2449 2450 2452 2453 2455 2456
1280 atoms in group subset_H(H2O)
group subset_H(H2O) id 2458 2459 2461 2462 2464 2465 2467 2468 2470 2471
1290 atoms in group subset_H(H2O)
group subset_H(H2O) id 2473 2474 2476 2477 2479 2480 2482 2483 2485 2486
1300 atoms in group subset_H(H2O)
group subset_H(H2O) id 2488 2489 2491 2492 2494 2495 2497 2498 2500 2501
1310 atoms in group subset_H(H2O)
group subset_H(H2O) id 2503 2504 2506 2507 2509 2510 2512 2513 2515 2516
1320 atoms in group subset_H(H2O)
group subset_H(H2O) id 2518 2519 2521 2522 2524 2525 2527 2528 2530 2531
1330 atoms in group subset_H(H2O)
group subset_H(H2O) id 2533 2534 2536 2537 2539 2540 2542 2543 2545 2546
1340 atoms in group subset_H(H2O)
group subset_H(H2O) id 2548 2549 2551 2552 2554 2555 2557 2558 2560 2561
1350 atoms in group subset_H(H2O)
group subset_H(H2O) id 2563 2564 2566 2567 2569 2570 2572 2573 2575 2576
1360 atoms in group subset_H(H2O)
group subset_H(H2O) id 2578 2579 2581 2582 2584 2585 2587 2588 2590 2591
1370 atoms in group subset_H(H2O)
group subset_H(H2O) id 2593 2594 2596 2597 2599 2600 2602 2603 2605 2606
1380 atoms in group subset_H(H2O)
group subset_H(H2O) id 2608 2609 2611 2612 2614 2615 2617 2618 2620 2621
1390 atoms in group subset_H(H2O)
group subset_H(H2O) id 2623 2624 2626 2627 2629 2630 2632 2633 2635 2636
1400 atoms in group subset_H(H2O)
group subset_H(H2O) id 2638 2639 2641 2642 2644 2645 2647 2648 2650 2651
1410 atoms in group subset_H(H2O)
group subset_H(H2O) id 2653 2654 2656 2657 2659 2660 2662 2663 2665 2666
1420 atoms in group subset_H(H2O)
group subset_H(H2O) id 2668 2669 2671 2672 2674 2675 2677 2678 2680 2681
1430 atoms in group subset_H(H2O)
group subset_H(H2O) id 2683 2684 2686 2687 2689 2690 2692 2693 2695 2696
1440 atoms in group subset_H(H2O)
group subset_H(H2O) id 2698 2699 2701 2702 2704 2705 2707 2708 2710 2711
1450 atoms in group subset_H(H2O)
group subset_H(H2O) id 2713 2714 2716 2717 2719 2720 2722 2723 2725 2726
1460 atoms in group subset_H(H2O)
group subset_H(H2O) id 2728 2729 2731 2732 2734 2735 2737 2738 2740 2741
1470 atoms in group subset_H(H2O)
group subset_H(H2O) id 2743 2744 2746 2747 2749 2750 2752 2753 2755 2756
1480 atoms in group subset_H(H2O)
group subset_H(H2O) id 2758 2759 2761 2762 2764 2765 2767 2768 2770 2771
1490 atoms in group subset_H(H2O)
group subset_H(H2O) id 2773 2774 2776 2777 2779 2780 2782 2783 2785 2786
1500 atoms in group subset_H(H2O)
group subset_H(H2O) id 2788 2789 2791 2792 2794 2795 2797 2798 2800 2801
1510 atoms in group subset_H(H2O)
group subset_H(H2O) id 2803 2804 2806 2807 2809 2810 2812 2813 2815 2816
1520 atoms in group subset_H(H2O)
group subset_H(H2O) id 2818 2819 2821 2822 2824 2825 2827 2828 2830 2831
1530 atoms in group subset_H(H2O)
group subset_H(H2O) id 2833 2834 2836 2837 2839 2840 2842 2843 2845 2846
1540 atoms in group subset_H(H2O)
group subset_H(H2O) id 2848 2849 2851 2852 2854 2855 2857 2858 2860 2861
1550 atoms in group subset_H(H2O)
group subset_H(H2O) id 2863 2864 2866 2867 2869 2870 2872 2873 2875 2876
1560 atoms in group subset_H(H2O)
group subset_H(H2O) id 2878 2879 2881 2882 2884 2885 2887 2888 2890 2891
1570 atoms in group subset_H(H2O)
group subset_H(H2O) id 2893 2894 2896 2897 2899 2900 2902 2903 2905 2906
1580 atoms in group subset_H(H2O)
group subset_H(H2O) id 2908 2909 2911 2912 2914 2915 2917 2918 2920 2921
1590 atoms in group subset_H(H2O)
group subset_H(H2O) id 2923 2924 2926 2927 2929 2930 2932 2933 2935 2936
1600 atoms in group subset_H(H2O)
group subset_H(H2O) id 2938 2939 2941 2942 2944 2945 2947 2948 2950 2951
1610 atoms in group subset_H(H2O)
group subset_H(H2O) id 2953 2954 2956 2957 2959 2960 2962 2963 2965 2966
1620 atoms in group subset_H(H2O)
group subset_H(H2O) id 2968 2969 2971 2972 2974 2975 2977 2978 2980 2981
1630 atoms in group subset_H(H2O)
group subset_H(H2O) id 2983 2984 2986 2987 2989 2990 2992 2993 2995 2996
1640 atoms in group subset_H(H2O)
group subset_H(H2O) id 2998 2999 3001 3002 3004 3005 3007 3008 3010 3011
1650 atoms in group subset_H(H2O)
group subset_H(H2O) id 3013 3014 3016 3017 3019 3020 3022 3023 3025 3026
1660 atoms in group subset_H(H2O)
group subset_H(H2O) id 3028 3029 3031 3032 3034 3035 3037 3038 3040 3041
1670 atoms in group subset_H(H2O)
group subset_H(H2O) id 3043 3044 3046 3047 3049 3050 3052 3053 3055 3056
1680 atoms in group subset_H(H2O)
group subset_H(H2O) id 3058 3059 3061 3062 3064 3065 3067 3068 3070 3071
1690 atoms in group subset_H(H2O)
group subset_H(H2O) id 3073 3074 3076 3077 3079 3080 3082 3083 3085 3086
1700 atoms in group subset_H(H2O)
group subset_H(H2O) id 3088 3089 3091 3092 3094 3095 3097 3098 3100 3101
1710 atoms in group subset_H(H2O)
group subset_H(H2O) id 3103 3104 3106 3107 3109 3110 3112 3113 3115 3116
1720 atoms in group subset_H(H2O)
group subset_H(H2O) id 3118 3119 3121 3122 3124 3125 3127 3128 3130 3131
1730 atoms in group subset_H(H2O)
group subset_H(H2O) id 3133 3134 3136 3137 3139 3140 3142 3143 3145 3146
1740 atoms in group subset_H(H2O)
group subset_H(H2O) id 3148 3149 3151 3152 3154 3155 3157 3158 3160 3161
1750 atoms in group subset_H(H2O)
group subset_H(H2O) id 3163 3164 3166 3167 3169 3170 3172 3173 3175 3176
1760 atoms in group subset_H(H2O)
group subset_H(H2O) id 3178 3179 3181 3182 3184 3185 3187 3188 3190 3191
1770 atoms in group subset_H(H2O)
group subset_H(H2O) id 3193 3194 3196 3197 3199 3200 3202 3203 3205 3206
1780 atoms in group subset_H(H2O)
group subset_H(H2O) id 3208 3209 3211 3212 3214 3215 3217 3218 3220 3221
1790 atoms in group subset_H(H2O)
group subset_H(H2O) id 3223 3224 3226 3227 3229 3230 3232 3233 3235 3236
1800 atoms in group subset_H(H2O)
group subset_H(H2O) id 3238 3239 3241 3242 3244 3245 3247 3248 3250 3251
1810 atoms in group subset_H(H2O)
group subset_H(H2O) id 3253 3254 3256 3257 3259 3260 3262 3263 3265 3266
1820 atoms in group subset_H(H2O)
group subset_H(H2O) id 3268 3269 3271 3272 3274 3275 3277 3278 3280 3281
1830 atoms in group subset_H(H2O)
group subset_H(H2O) id 3283 3284 3286 3287 3289 3290 3292 3293 3295 3296
1840 atoms in group subset_H(H2O)
group subset_H(H2O) id 3298 3299 3301 3302 3304 3305 3307 3308 3310 3311
1850 atoms in group subset_H(H2O)
group subset_H(H2O) id 3313 3314 3316 3317 3319 3320 3322 3323 3325 3326
1860 atoms in group subset_H(H2O)
group subset_H(H2O) id 3328 3329 3331 3332 3334 3335 3337 3338 3340 3341
1870 atoms in group subset_H(H2O)
group subset_H(H2O) id 3343 3344 3346 3347 3349 3350 3352 3353 3355 3356
1880 atoms in group subset_H(H2O)
group subset_H(H2O) id 3358 3359 3361 3362 3364 3365 3367 3368 3370 3371
1890 atoms in group subset_H(H2O)
group subset_H(H2O) id 3373 3374 3376 3377 3379 3380 3382 3383 3385 3386
1900 atoms in group subset_H(H2O)
group subset_H(H2O) id 3388 3389 3391 3392 3394 3395 3397 3398 3400 3401
1910 atoms in group subset_H(H2O)
group subset_H(H2O) id 3403 3404 3406 3407 3409 3410 3412 3413 3415 3416
1920 atoms in group subset_H(H2O)
group subset_H(H2O) id 3418 3419 3421 3422 3424 3425 3427 3428 3430 3431
1930 atoms in group subset_H(H2O)
group subset_H(H2O) id 3433 3434 3436 3437 3439 3440 3442 3443 3445 3446
1940 atoms in group subset_H(H2O)
group subset_H(H2O) id 3448 3449 3451 3452 3454 3455 3457 3458 3460 3461
1950 atoms in group subset_H(H2O)
group subset_H(H2O) id 3463 3464 3466 3467 3469 3470 3472 3473 3475 3476
1960 atoms in group subset_H(H2O)
group subset_H(H2O) id 3478 3479 3481 3482 3484 3485 3487 3488 3490 3491
1970 atoms in group subset_H(H2O)
group subset_H(H2O) id 3493 3494 3496 3497 3499 3500 3502 3503 3505 3506
1980 atoms in group subset_H(H2O)
group subset_H(H2O) id 3508 3509 3511 3512 3514 3515 3517 3518 3520 3521
1990 atoms in group subset_H(H2O)
group subset_H(H2O) id 3523 3524 3526 3527 3529 3530 3532 3533 3535 3536
2000 atoms in group subset_H(H2O)
group subset_H(H2O) id 3538 3539 3541 3542 3544 3545 3547 3548 3550 3551
2010 atoms in group subset_H(H2O)
group subset_H(H2O) id 3553 3554 3556 3557 3559 3560 3562 3563 3565 3566
2020 atoms in group subset_H(H2O)
group subset_H(H2O) id 3568 3569 3571 3572 3574 3575 3577 3578 3580 3581
2030 atoms in group subset_H(H2O)
group subset_H(H2O) id 3583 3584 3586 3587 3589 3590 3592 3593 3595 3596
2040 atoms in group subset_H(H2O)
group subset_H(H2O) id 3598 3599 3601 3602 3604 3605 3607 3608 3610 3611
2050 atoms in group subset_H(H2O)
group subset_H(H2O) id 3613 3614 3616 3617 3619 3620 3622 3623 3625 3626
2060 atoms in group subset_H(H2O)
group subset_H(H2O) id 3628 3629 3631 3632 3634 3635 3637 3638 3640 3641
2070 atoms in group subset_H(H2O)
group subset_H(H2O) id 3643 3644 3646 3647 3649 3650 3652 3653 3655 3656
2080 atoms in group subset_H(H2O)
group subset_H(H2O) id 3658 3659 3661 3662 3664 3665 3667 3668 3670 3671
2090 atoms in group subset_H(H2O)
group subset_H(H2O) id 3673 3674 3676 3677 3679 3680 3682 3683 3685 3686
2100 atoms in group subset_H(H2O)
group subset_H(H2O) id 3688 3689 3691 3692 3694 3695 3697 3698 3700 3701
2110 atoms in group subset_H(H2O)
group subset_H(H2O) id 3703 3704 3706 3707 3709 3710 3712 3713 3715 3716
2120 atoms in group subset_H(H2O)
group subset_H(H2O) id 3718 3719 3721 3722 3724 3725 3727 3728 3730 3731
2130 atoms in group subset_H(H2O)
group subset_H(H2O) id 3733 3734 3736 3737 3739 3740 3742 3743 3745 3746
2140 atoms in group subset_H(H2O)
group subset_H(H2O) id 3748 3749 3751 3752 3754 3755 3757 3758 3760 3761
2150 atoms in group subset_H(H2O)
group subset_H(H2O) id 3763 3764 3766 3767 3769 3770 3772 3773 3775 3776
2160 atoms in group subset_H(H2O)
group subset_H(H2O) id 3778 3779 3781 3782 3784 3785 3787 3788 3790 3791
2170 atoms in group subset_H(H2O)
group subset_H(H2O) id 3793 3794 3796 3797 3799 3800 3802 3803 3805 3806
2180 atoms in group subset_H(H2O)
group subset_H(H2O) id 3808 3809 3811 3812 3814 3815 3817 3818 3820 3821
2190 atoms in group subset_H(H2O)
group subset_H(H2O) id 3823 3824 3826 3827 3829 3830 3832 3833 3835 3836
2200 atoms in group subset_H(H2O)
group subset_H(H2O) id 3838 3839 3841 3842 3844 3845 3847 3848 3850 3851
2210 atoms in group subset_H(H2O)
group subset_H(H2O) id 3853 3854 3856 3857 3859 3860 3862 3863 3865 3866
2220 atoms in group subset_H(H2O)
group subset_H(H2O) id 3868 3869 3871 3872 3874 3875 3877 3878 3880 3881
2230 atoms in group subset_H(H2O)
group subset_H(H2O) id 3883 3884 3886 3887 3889 3890 3892 3893 3895 3896
2240 atoms in group subset_H(H2O)
group subset_H(H2O) id 3898 3899 3901 3902 3904 3905 3907 3908 3910 3911
2250 atoms in group subset_H(H2O)
group subset_H(H2O) id 3913 3914 3916 3917 3919 3920 3922 3923 3925 3926
2260 atoms in group subset_H(H2O)
group subset_H(H2O) id 3928 3929 3931 3932 3934 3935 3937 3938 3940 3941
2270 atoms in group subset_H(H2O)
group subset_H(H2O) id 3943 3944 3946 3947 3949 3950 3952 3953 3955 3956
2280 atoms in group subset_H(H2O)
group subset_H(H2O) id 3958 3959 3961 3962 3964 3965 3967 3968 3970 3971
2290 atoms in group subset_H(H2O)
group subset_H(H2O) id 3973 3974 3976 3977 3979 3980 3982 3983 3985 3986
2300 atoms in group subset_H(H2O)
group subset_H(H2O) id 3988 3989 3991 3992 3994 3995 3997 3998 4000 4001
2310 atoms in group subset_H(H2O)
group subset_H(H2O) id 4003 4004 4006 4007 4009 4010 4012 4013 4015 4016
2320 atoms in group subset_H(H2O)
group subset_H(H2O) id 4018 4019 4021 4022 4024 4025 4027 4028 4030 4031
2330 atoms in group subset_H(H2O)
group subset_H(H2O) id 4033 4034 4036 4037 4039 4040 4042 4043 4045 4046
2340 atoms in group subset_H(H2O)
group subset_H(H2O) id 4048 4049 4051 4052 4054 4055 4057 4058 4060 4061
2350 atoms in group subset_H(H2O)
group subset_H(H2O) id 4063 4064 4066 4067 4069 4070 4072 4073 4075 4076
2360 atoms in group subset_H(H2O)
group subset_H(H2O) id 4078 4079 4081 4082 4084 4085 4087 4088 4090 4091
2370 atoms in group subset_H(H2O)
group subset_H(H2O) id 4093 4094 4096 4097 4099 4100 4102 4103 4105 4106
2380 atoms in group subset_H(H2O)
group subset_H(H2O) id 4108 4109 4111 4112 4114 4115 4117 4118 4120 4121
2390 atoms in group subset_H(H2O)
group subset_H(H2O) id 4123 4124 4126 4127 4129 4130 4132 4133 4135 4136
2400 atoms in group subset_H(H2O)
group subset_H(H2O) id 4138 4139 4141 4142 4144 4145 4147 4148 4150 4151
2410 atoms in group subset_H(H2O)
group subset_H(H2O) id 4153 4154 4156 4157 4159 4160 4162 4163 4165 4166
2420 atoms in group subset_H(H2O)
group subset_H(H2O) id 4168 4169 4171 4172 4174 4175 4177 4178 4180 4181
2430 atoms in group subset_H(H2O)
group subset_H(H2O) id 4183 4184 4186 4187 4189 4190 4192 4193 4195 4196
2440 atoms in group subset_H(H2O)
group subset_H(H2O) id 4198 4199 4201 4202 4204 4205 4207 4208 4210 4211
2450 atoms in group subset_H(H2O)
group subset_H(H2O) id 4213 4214 4216 4217 4219 4220 4222 4223 4225 4226
2460 atoms in group subset_H(H2O)
group subset_H(H2O) id 4228 4229 4231 4232 4234 4235 4237 4238 4240 4241
2470 atoms in group subset_H(H2O)
group subset_H(H2O) id 4243 4244 4246 4247 4249 4250 4252 4253 4255 4256
2480 atoms in group subset_H(H2O)
group subset_H(H2O) id 4258 4259 4261 4262 4264 4265 4267 4268 4270 4271
2490 atoms in group subset_H(H2O)
group subset_H(H2O) id 4273 4274 4276 4277 4279 4280 4282 4283 4285 4286
2500 atoms in group subset_H(H2O)
group subset_H(H2O) id 4288 4289 4291 4292 4294 4295 4297 4298 4300 4301
2510 atoms in group subset_H(H2O)
group subset_H(H2O) id 4303 4304 4306 4307 4309 4310 4312 4313 4315 4316
2520 atoms in group subset_H(H2O)
group subset_H(H2O) id 4318 4319 4321 4322 4324 4325 4327 4328 4330 4331
2530 atoms in group subset_H(H2O)
group subset_H(H2O) id 4333 4334 4336 4337 4339 4340 4342 4343 4345 4346
2540 atoms in group subset_H(H2O)
group subset_H(H2O) id 4348 4349 4351 4352 4354 4355 4357 4358 4360 4361
2550 atoms in group subset_H(H2O)
group subset_H(H2O) id 4363 4364 4366 4367 4369 4370 4372 4373 4375 4376
2560 atoms in group subset_H(H2O)
group subset_H(H2O) id 4378 4379 4381 4382 4384 4385 4387 4388 4390 4391
2570 atoms in group subset_H(H2O)
group subset_H(H2O) id 4393 4394 4396 4397 4399 4400 4402 4403 4405 4406
2580 atoms in group subset_H(H2O)
group subset_H(H2O) id 4408 4409 4411 4412 4414 4415 4417 4418 4420 4421
2590 atoms in group subset_H(H2O)
group subset_H(H2O) id 4423 4424 4426 4427 4429 4430 4432 4433 4435 4436
2600 atoms in group subset_H(H2O)
group subset_H(H2O) id 4438 4439 4441 4442 4444 4445 4447 4448 4450 4451
2610 atoms in group subset_H(H2O)
group subset_H(H2O) id 4453 4454 4456 4457 4459 4460 4462 4463 4465 4466
2620 atoms in group subset_H(H2O)
group subset_H(H2O) id 4468 4469 4471 4472 4474 4475 4477 4478 4480 4481
2630 atoms in group subset_H(H2O)
group subset_H(H2O) id 4483 4484 4486 4487 4489 4490 4492 4493 4495 4496
2640 atoms in group subset_H(H2O)
group subset_H(H2O) id 4498 4499 4501 4502 4504 4505 4507 4508 4510 4511
2650 atoms in group subset_H(H2O)
group subset_H(H2O) id 4513 4514 4516 4517 4519 4520 4522 4523 4525 4526
2660 atoms in group subset_H(H2O)
group subset_H(H2O) id 4528 4529 4531 4532 4534 4535 4537 4538 4540 4541
2670 atoms in group subset_H(H2O)
group subset_H(H2O) id 4543 4544 4546 4547 4549 4550 4552 4553 4555 4556
2680 atoms in group subset_H(H2O)
group subset_H(H2O) id 4558 4559 4561 4562 4564 4565 4567 4568 4570 4571
2690 atoms in group subset_H(H2O)
group subset_H(H2O) id 4573 4574 4576 4577 4579 4580 4582 4583 4585 4586
2700 atoms in group subset_H(H2O)
group subset_H(H2O) id 4588 4589 4591 4592 4594 4595 4597 4598 4600 4601
2710 atoms in group subset_H(H2O)
group subset_H(H2O) id 4603 4604 4606 4607 4609 4610 4612 4613 4615 4616
2720 atoms in group subset_H(H2O)
group subset_H(H2O) id 4618 4619 4621 4622 4624 4625 4627 4628 4630 4631
2730 atoms in group subset_H(H2O)
group subset_H(H2O) id 4633 4634 4636 4637 4639 4640 4642 4643 4645 4646
2740 atoms in group subset_H(H2O)
group subset_H(H2O) id 4648 4649 4651 4652 4654 4655 4657 4658 4660 4661
2750 atoms in group subset_H(H2O)
group subset_H(H2O) id 4663 4664 4666 4667 4669 4670 4672 4673 4675 4676
2760 atoms in group subset_H(H2O)
group subset_H(H2O) id 4678 4679 4681 4682 4684 4685 4687 4688 4690 4691
2770 atoms in group subset_H(H2O)
group subset_H(H2O) id 4693 4694 4696 4697 4699 4700 4702 4703 4705 4706
2780 atoms in group subset_H(H2O)
group subset_H(H2O) id 4708 4709 4711 4712 4714 4715 4717 4718 4720 4721
2790 atoms in group subset_H(H2O)
group subset_H(H2O) id 4723 4724 4726 4727 4729 4730 4732 4733 4735 4736
2800 atoms in group subset_H(H2O)
group subset_H(H2O) id 4738 4739 4741 4742 4744 4745 4747 4748 4750 4751
2810 atoms in group subset_H(H2O)
group subset_H(H2O) id 4753 4754 4756 4757 4759 4760 4762 4763 4765 4766
2820 atoms in group subset_H(H2O)
group subset_H(H2O) id 4768 4769 4771 4772 4774 4775 4777 4778 4780 4781
2830 atoms in group subset_H(H2O)
group subset_H(H2O) id 4783 4784 4786 4787 4789 4790 4792 4793 4795 4796
2840 atoms in group subset_H(H2O)
group subset_H(H2O) id 4798 4799 4801 4802 4804 4805 4807 4808 4810 4811
2850 atoms in group subset_H(H2O)
group subset_H(H2O) id 4813 4814 4816 4817 4819 4820 4822 4823 4825 4826
2860 atoms in group subset_H(H2O)
group subset_H(H2O) id 4828 4829 4831 4832 4834 4835 4837 4838 4840 4841
2870 atoms in group subset_H(H2O)
group subset_H(H2O) id 4843 4844 4846 4847 4849 4850 4852 4853 4855 4856
2880 atoms in group subset_H(H2O)
group subset_H(H2O) id 4858 4859 4861 4862 4864 4865 4867 4868 4870 4871
2890 atoms in group subset_H(H2O)
group subset_H(H2O) id 4873 4874 4876 4877 4879 4880 4882 4883 4885 4886
2900 atoms in group subset_H(H2O)
group subset_H(H2O) id 4888 4889 4891 4892 4894 4895 4897 4898 4900 4901
2910 atoms in group subset_H(H2O)
group subset_H(H2O) id 4903 4904 4906 4907 4909 4910 4912 4913 4915 4916
2920 atoms in group subset_H(H2O)
group subset_H(H2O) id 4918 4919 4921 4922 4924 4925 4927 4928 4930 4931
2930 atoms in group subset_H(H2O)
group subset_H(H2O) id 4933 4934 4936 4937 4939 4940 4942 4943 4945 4946
2940 atoms in group subset_H(H2O)
group subset_H(H2O) id 4948 4949 4951 4952 4954 4955 4957 4958 4960 4961
2950 atoms in group subset_H(H2O)
group subset_H(H2O) id 4963 4964 4966 4967 4969 4970 4972 4973 4975 4976
2960 atoms in group subset_H(H2O)
group subset_H(H2O) id 4978 4979 4981 4982 4984 4985 4987 4988 4990 4991
2970 atoms in group subset_H(H2O)
group subset_H(H2O) id 4993 4994 4996 4997 4999 5000 5002 5003 5005 5006
2980 atoms in group subset_H(H2O)
group subset_H(H2O) id 5008 5009 5011 5012 5014 5015 5017 5018 5020 5021
2990 atoms in group subset_H(H2O)
group subset_H(H2O) id 5023 5024 5026 5027 5029 5030 5032 5033 5035 5036
3000 atoms in group subset_H(H2O)
group subset_H(H2O) id 5038 5039 5041 5042 5044 5045 5047 5048 5050 5051
3010 atoms in group subset_H(H2O)
group subset_H(H2O) id 5053 5054 5056 5057 5059 5060 5062 5063 5065 5066
3020 atoms in group subset_H(H2O)
group subset_H(H2O) id 5068 5069 5071 5072 5074 5075 5077 5078 5080 5081
3030 atoms in group subset_H(H2O)
group subset_H(H2O) id 5083 5084 5086 5087 5089 5090 5092 5093 5095 5096
3040 atoms in group subset_H(H2O)
group subset_H(H2O) id 5098 5099 5101 5102 5104 5105 5107 5108 5110 5111
3050 atoms in group subset_H(H2O)
group subset_H(H2O) id 5113 5114 5116 5117 5119 5120 5122 5123 5125 5126
3060 atoms in group subset_H(H2O)
group subset_H(H2O) id 5128 5129 5131 5132 5134 5135 5137 5138 5140 5141
3070 atoms in group subset_H(H2O)
group subset_H(H2O) id 5143 5144 5146 5147 5149 5150 5152 5153 5155 5156
3080 atoms in group subset_H(H2O)
group subset_H(H2O) id 5158 5159 5161 5162 5164 5165 5167 5168 5170 5171
3090 atoms in group subset_H(H2O)
group subset_H(H2O) id 5173 5174 5176 5177 5179 5180 5182 5183 5185 5186
3100 atoms in group subset_H(H2O)
group subset_H(H2O) id 5188 5189 5191 5192 5194 5195 5197 5198 5200 5201
3110 atoms in group subset_H(H2O)
group subset_H(H2O) id 5203 5204 5206 5207 5209 5210 5212 5213 5215 5216
3120 atoms in group subset_H(H2O)
group subset_H(H2O) id 5218 5219 5221 5222 5224 5225 5227 5228 5230 5231
3130 atoms in group subset_H(H2O)
group subset_H(H2O) id 5233 5234 5236 5237 5239 5240 5242 5243 5245 5246
3140 atoms in group subset_H(H2O)
group subset_H(H2O) id 5248 5249 5251 5252 5254 5255 5257 5258 5260 5261
3150 atoms in group subset_H(H2O)
group subset_H(H2O) id 5263 5264 5266 5267 5269 5270 5272 5273 5275 5276
3160 atoms in group subset_H(H2O)
group subset_H(H2O) id 5278 5279 5281 5282 5284 5285 5287 5288 5290 5291
3170 atoms in group subset_H(H2O)
group subset_H(H2O) id 5293 5294 5296 5297 5299 5300 5302 5303 5305 5306
3180 atoms in group subset_H(H2O)
group subset_H(H2O) id 5308 5309 5311 5312 5314 5315 5317 5318 5320 5321
3190 atoms in group subset_H(H2O)
group subset_H(H2O) id 5323 5324 5326 5327 5329 5330 5332 5333 5335 5336
3200 atoms in group subset_H(H2O)
group subset_H(H2O) id 5338 5339 5341 5342 5344 5345 5347 5348 5350 5351
3210 atoms in group subset_H(H2O)
group subset_H(H2O) id 5353 5354 5356 5357 5359 5360 5362 5363 5365 5366
3220 atoms in group subset_H(H2O)
group subset_H(H2O) id 5368 5369 5371 5372 5374 5375 5377 5378 5380 5381
3230 atoms in group subset_H(H2O)
group subset_H(H2O) id 5383 5384 5386 5387 5389 5390 5392 5393 5395 5396
3240 atoms in group subset_H(H2O)
group subset_H(H2O) id 5398 5399 5401 5402 5404 5405 5407 5408 5410 5411
3250 atoms in group subset_H(H2O)
group subset_H(H2O) id 5413 5414 5416 5417 5419 5420 5422 5423 5425 5426
3260 atoms in group subset_H(H2O)
group subset_H(H2O) id 5428 5429 5431 5432 5434 5435 5437 5438 5440 5441
3270 atoms in group subset_H(H2O)
group subset_H(H2O) id 5443 5444 5446 5447 5449 5450 5452 5453 5455 5456
3280 atoms in group subset_H(H2O)
group subset_H(H2O) id 5458 5459 5461 5462 5464 5465 5467 5468 5470 5471
3290 atoms in group subset_H(H2O)
group subset_H(H2O) id 5473 5474 5476 5477 5479 5480 5482 5483 5485 5486
3300 atoms in group subset_H(H2O)
group subset_H(H2O) id 5488 5489 5491 5492 5494 5495 5497 5498 5500 5501
3310 atoms in group subset_H(H2O)
group subset_H(H2O) id 5503 5504 5506 5507 5509 5510 5512 5513 5515 5516
3320 atoms in group subset_H(H2O)
group subset_H(H2O) id 5518 5519 5521 5522 5524 5525 5527 5528 5530 5531
3330 atoms in group subset_H(H2O)
group subset_H(H2O) id 5533 5534 5536 5537 5539 5540 5542 5543 5545 5546
3340 atoms in group subset_H(H2O)
group subset_H(H2O) id 5548 5549 5551 5552 5554 5555 5557 5558 5560 5561
3350 atoms in group subset_H(H2O)
group subset_H(H2O) id 5563 5564 5566 5567 5569 5570 5572 5573 5575 5576
3360 atoms in group subset_H(H2O)
group subset_H(H2O) id 5578 5579 5581 5582 5584 5585 5587 5588 5590 5591
3370 atoms in group subset_H(H2O)
group subset_H(H2O) id 5593 5594 5596 5597 5599 5600 5602 5603 5605 5606
3380 atoms in group subset_H(H2O)
group subset_H(H2O) id 5608 5609 5611 5612 5614 5615 5617 5618 5620 5621
3390 atoms in group subset_H(H2O)
group subset_H(H2O) id 5623 5624 5626 5627 5629 5630 5632 5633 5635 5636
3400 atoms in group subset_H(H2O)
group subset_H(H2O) id 5638 5639 5641 5642 5644 5645 5647 5648 5650 5651
3410 atoms in group subset_H(H2O)
group subset_H(H2O) id 5653 5654 5656 5657 5659 5660 5662 5663 5665 5666
3420 atoms in group subset_H(H2O)
group subset_H(H2O) id 5668 5669 5671 5672 5674 5675 5677 5678 5680 5681
3430 atoms in group subset_H(H2O)
group subset_H(H2O) id 5683 5684 5686 5687 5689 5690 5692 5693 5695 5696
3440 atoms in group subset_H(H2O)
group subset_H(H2O) id 5698 5699 5701 5702 5704 5705 5707 5708 5710 5711
3450 atoms in group subset_H(H2O)
group subset_H(H2O) id 5713 5714 5716 5717 5719 5720 5722 5723 5725 5726
3460 atoms in group subset_H(H2O)
group subset_H(H2O) id 5728 5729 5731 5732 5734 5735 5737 5738 5740 5741
3470 atoms in group subset_H(H2O)
group subset_H(H2O) id 5743 5744 5746 5747 5749 5750 5752 5753 5755 5756
3480 atoms in group subset_H(H2O)
group subset_H(H2O) id 5758 5759 5761 5762 5764 5765 5767 5768 5770 5771
3490 atoms in group subset_H(H2O)
group subset_H(H2O) id 5773 5774 5776 5777 5779 5780 5782 5783 5785 5786
3500 atoms in group subset_H(H2O)
group subset_H(H2O) id 5788 5789 5791 5792 5794 5795 5797 5798 5800 5801
3510 atoms in group subset_H(H2O)
group subset_H(H2O) id 5803 5804 5806 5807 5809 5810 5812 5813 5815 5816
3520 atoms in group subset_H(H2O)
group subset_H(H2O) id 5818 5819 5821 5822 5824 5825 5827 5828 5830 5831
3530 atoms in group subset_H(H2O)
group subset_H(H2O) id 5833 5834 5836 5837 5839 5840 5842 5843 5845 5846
3540 atoms in group subset_H(H2O)
group subset_H(H2O) id 5848 5849 5851 5852 5854 5855 5857 5858 5860 5861
3550 atoms in group subset_H(H2O)
group subset_H(H2O) id 5863 5864 5866 5867 5869 5870 5872 5873 5875 5876
3560 atoms in group subset_H(H2O)
group subset_H(H2O) id 5878 5879 5881 5882 5884 5885 5887 5888 5890 5891
3570 atoms in group subset_H(H2O)
group subset_H(H2O) id 5893 5894 5896 5897 5899 5900 5902 5903 5905 5906
3580 atoms in group subset_H(H2O)
group subset_H(H2O) id 5908 5909 5911 5912 5914 5915 5917 5918 5920 5921
3590 atoms in group subset_H(H2O)
group subset_H(H2O) id 5923 5924 5926 5927 5929 5930 5932 5933 5935 5936
3600 atoms in group subset_H(H2O)
group subset_H(H2O) id 5938 5939 5941 5942 5944 5945 5947 5948 5950 5951
3610 atoms in group subset_H(H2O)
group subset_H(H2O) id 5953 5954 5956 5957 5959 5960 5962 5963 5965 5966
3620 atoms in group subset_H(H2O)
group subset_H(H2O) id 5968 5969 5971 5972 5974 5975 5977 5978 5980 5981
3630 atoms in group subset_H(H2O)
group subset_H(H2O) id 5983 5984 5986 5987 5989 5990 5992 5993 5995 5996
3640 atoms in group subset_H(H2O)
group subset_H(H2O) id 5998 5999 6001 6002 6004 6005 6007 6008 6010 6011
3650 atoms in group subset_H(H2O)
group subset_H(H2O) id 6013 6014 6016 6017 6019 6020 6022 6023 6025 6026
3660 atoms in group subset_H(H2O)
group subset_H(H2O) id 6028 6029 6031 6032 6034 6035 6037 6038 6040 6041
3670 atoms in group subset_H(H2O)
group subset_H(H2O) id 6043 6044 6046 6047 6049 6050 6052 6053 6055 6056
3680 atoms in group subset_H(H2O)
group subset_H(H2O) id 6058 6059 6061 6062 6064 6065 6067 6068 6070 6071
3690 atoms in group subset_H(H2O)
group subset_H(H2O) id 6073 6074 6076 6077 6079 6080 6082 6083 6085 6086
3700 atoms in group subset_H(H2O)
group subset_H(H2O) id 6088 6089 6091 6092 6094 6095 6097 6098 6100 6101
3710 atoms in group subset_H(H2O)
group subset_H(H2O) id 6103 6104 6106 6107 6109 6110 6112 6113 6115 6116
3720 atoms in group subset_H(H2O)
group subset_H(H2O) id 6118 6119 6121 6122 6124 6125 6127 6128 6130 6131
3730 atoms in group subset_H(H2O)
group subset_H(H2O) id 6133 6134 6136 6137 6139 6140 6142 6143 6145 6146
3740 atoms in group subset_H(H2O)
group subset_H(H2O) id 6148 6149 6151 6152 6154 6155 6157 6158 6160 6161
3750 atoms in group subset_H(H2O)
group subset_H(H2O) id 6163 6164 6166 6167 6169 6170 6172 6173 6175 6176
3760 atoms in group subset_H(H2O)
group subset_H(H2O) id 6178 6179 6181 6182 6184 6185 6187 6188 6190 6191
3770 atoms in group subset_H(H2O)
group subset_H(H2O) id 6193 6194 6196 6197 6199 6200 6202 6203 6205 6206
3780 atoms in group subset_H(H2O)
group subset_H(H2O) id 6208 6209 6211 6212 6214 6215 6217 6218 6220 6221
3790 atoms in group subset_H(H2O)
group subset_H(H2O) id 6223 6224 6226 6227 6229 6230 6232 6233 6235 6236
3800 atoms in group subset_H(H2O)
group subset_H(H2O) id 6238 6239 6241 6242 6244 6245 6247 6248 6250 6251
3810 atoms in group subset_H(H2O)
group subset_H(H2O) id 6253 6254 6256 6257 6259 6260 6262 6263 6265 6266
3820 atoms in group subset_H(H2O)
group subset_H(H2O) id 6268 6269 6271 6272 6274 6275 6277 6278 6280 6281
3830 atoms in group subset_H(H2O)
group subset_H(H2O) id 6283 6284 6286 6287 6289 6290 6292 6293 6295 6296
3840 atoms in group subset_H(H2O)
group subset_H(H2O) id 6298 6299 6301 6302 6304 6305 6307 6308 6310 6311
3850 atoms in group subset_H(H2O)
group subset_H(H2O) id 6313 6314 6316 6317 6319 6320 6322 6323 6325 6326
3860 atoms in group subset_H(H2O)
group subset_H(H2O) id 6328 6329 6331 6332 6334 6335 6337 6338 6340 6341
3870 atoms in group subset_H(H2O)
group subset_H(H2O) id 6343 6344 6346 6347 6349 6350 6352 6353 6355 6356
3880 atoms in group subset_H(H2O)
group subset_H(H2O) id 6358 6359 6361 6362 6364 6365 6367 6368 6370 6371
3890 atoms in group subset_H(H2O)
group subset_H(H2O) id 6373 6374 6376 6377 6379 6380 6382 6383 6385 6386
3900 atoms in group subset_H(H2O)
group subset_H(H2O) id 6388 6389 6391 6392 6394 6395 6397 6398 6400 6401
3910 atoms in group subset_H(H2O)
group subset_H(H2O) id 6403 6404 6406 6407 6409 6410 6412 6413 6415 6416
3920 atoms in group subset_H(H2O)
group subset_H(H2O) id 6418 6419 6421 6422 6424 6425 6427 6428 6430 6431
3930 atoms in group subset_H(H2O)
group subset_H(H2O) id 6433 6434 6436 6437 6439 6440 6442 6443 6445 6446
3940 atoms in group subset_H(H2O)
group subset_H(H2O) id 6448 6449 6451 6452 6454 6455 6457 6458 6460 6461
3950 atoms in group subset_H(H2O)
group subset_H(H2O) id 6463 6464 6466 6467 6469 6470 6472 6473 6475 6476
3960 atoms in group subset_H(H2O)
group subset_H(H2O) id 6478 6479 6481 6482 6484 6485 6487 6488 6490 6491
3970 atoms in group subset_H(H2O)
group subset_H(H2O) id 6493 6494 6496 6497 6499 6500 6502 6503 6505 6506
3980 atoms in group subset_H(H2O)
group subset_H(H2O) id 6508 6509 6511 6512 6514 6515 6517 6518 6520 6521
3990 atoms in group subset_H(H2O)
group subset_H(H2O) id 6523 6524 6526 6527 6529 6530 6532 6533 6535 6536
4000 atoms in group subset_H(H2O)
group subset_H(H2O) id 6538 6539 6541 6542 6544 6545 6547 6548 6550 6551
4010 atoms in group subset_H(H2O)
group subset_H(H2O) id 6553 6554 6556 6557 6559 6560 6562 6563
4018 atoms in group subset_H(H2O)
log 2.2_Minimization.out
#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line fast
reset_timestep 0
thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
dump sci all custom 1000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
Ewald initialization ...
WARNING: System is not charge neutral, net charge = 0.0108 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.31866967
estimated absolute RMS force accuracy = 0.0035943933
estimated relative force accuracy = 1.0824409e-05
KSpace vectors: actual max1d max3d = 5279 19 29659
kxmax kymax kzmax = 11 11 19
generated 0 of 36 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 = 11.5
ghost atom cutoff = 11.5
binsize = 5.75, bins = 6 6 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 44.91 | 44.95 | 45.11 Mbytes
Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
0 4783.4239 23298.312 116893.16 67083.793 1.2789064 -120947.88 -130042.8 -99688.797 -13942.991 -24977.464 -1369.6998 73642.352 32.73776 32.73776 62.592124 1.5707963 1.5707963 1.5707963 6.1390892e-12 -1.8189894e-12 1.0913936e-11
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
Exceeded microiterations, alpha = 0.000511406, slope is -1780263.885044062, started at -15097577.263492972
21 3005.3343 5503.5901 15833.393 67083.793 1.2789064 -15803.251 -17631.705 -14065.224 -33.955347 -2082.0933 53.354366 -74530.621 32.73776 32.73776 62.592124 1.5707963 1.5707963 1.5707963 -3.5527137e-12 -6.1106675e-13 5.4001248e-12
Loop time of 2.80542 on 32 procs for 21 steps with 6563 atoms
98.7% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
73642.3517349547 -74161.5975485684 -74530.621482472
Force two-norm initial, final = 23298.312 5503.5901
Force max component initial, final = 4783.4239 3005.3343
Final line search alpha, max atom move = 2.8316522e-05 0.085100615
Iterations, force evaluations = 21 154
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.21897 | 0.26684 | 0.33317 | 4.4 | 9.51
Bond | 0.0016212 | 0.0021942 | 0.0033119 | 0.9 | 0.08
Kspace | 1.3738 | 1.6092 | 1.9866 | 12.5 | 57.36
Neigh | 0.027998 | 0.028145 | 0.028295 | 0.1 | 1.00
Comm | 0.44264 | 0.80683 | 1.0554 | 17.8 | 28.76
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.09222 | | | 3.29
Nlocal: 205.094 ave 238 max 178 min
Histogram: 1 1 5 8 6 4 2 3 0 2
Nghost: 4434.53 ave 4542 max 4304 min
Histogram: 1 2 4 1 4 5 4 7 2 2
Neighs: 63883.8 ave 79706 max 51284 min
Histogram: 1 1 5 11 5 2 3 2 0 2
Total # of neighbors = 2044280
Ave neighs/atom = 311.4856
Ave special neighs/atom = 1.9037026
Neighbor list builds = 12
Dangerous builds = 3
undump sci
log 2.3_Velocities.out
#-------------------------------------------------------------------------------
# Stage 2.3: Set the initial velocities for $T
#-------------------------------------------------------------------------------
velocity all create 298.2 72489 dist gaussian mom yes rot no
log 2.4_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 2 b 2
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2009 = # of frozen angles
find clusters CPU = 0.002 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 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 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
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.31866967
estimated absolute RMS force accuracy = 0.0035943933
estimated relative force accuracy = 1.0824409e-05
KSpace vectors: actual max1d max3d = 5279 19 29659
kxmax kymax kzmax = 11 11 19
generated 0 of 36 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
2 0.997389 0.822764 6027
2 96.683 49.3386 2009
Per MPI rank memory allocation (min/avg/max) = 44.66 | 44.71 | 44.86 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 28982.816 67083.793 1.2789064 429.78001 168.02141 200.69457 0 0 18076.424 82565.712 -313.04841 -180450.38 -79439.527 5832.8145
SHAKE stats (type/ave/delta/count) on step 50000
2 0.97 1.22351e-06 6027
2 103.7 9.88675e-05 2009
SHAKE stats (type/ave/delta/count) on step 100000
2 0.97 1.16605e-06 6027
2 103.7 9.17289e-05 2009
SHAKE stats (type/ave/delta/count) on step 150000
2 0.97 1.07188e-06 6027
2 103.7 9.54614e-05 2009
SHAKE stats (type/ave/delta/count) on step 200000
2 0.97 1.07205e-06 6027
2 103.7 9.31688e-05 2009
SHAKE stats (type/ave/delta/count) on step 250000
2 0.97 1.20039e-06 6027
2 103.7 0.000104701 2009
SHAKE stats (type/ave/delta/count) on step 300000
2 0.97 1.87352e-06 6027
2 103.7 0.000110253 2009
SHAKE stats (type/ave/delta/count) on step 350000
2 0.97 1.59262e-06 6027
2 103.7 0.000125312 2009
SHAKE stats (type/ave/delta/count) on step 400000
2 0.97 1.238e-06 6027
2 103.7 0.000116812 2009
SHAKE stats (type/ave/delta/count) on step 450000
2 0.97 1.13634e-06 6027
2 103.7 9.71266e-05 2009
SHAKE stats (type/ave/delta/count) on step 500000
2 0.97 1.3385e-06 6027
2 103.7 0.000102411 2009
SHAKE stats (type/ave/delta/count) on step 550000
2 0.97 1.31139e-06 6027
2 103.7 0.000108485 2009
SHAKE stats (type/ave/delta/count) on step 600000
2 0.97 1.39954e-06 6027
2 103.7 0.000112787 2009
SHAKE stats (type/ave/delta/count) on step 650000
2 0.97 1.55133e-06 6027
2 103.7 0.000121258 2009
SHAKE stats (type/ave/delta/count) on step 700000
2 0.97 1.42963e-06 6027
2 103.7 9.88334e-05 2009
SHAKE stats (type/ave/delta/count) on step 750000
2 0.97 1.37626e-06 6027
2 103.7 9.52105e-05 2009
SHAKE stats (type/ave/delta/count) on step 800000
2 0.97 1.04088e-06 6027
2 103.7 9.23599e-05 2009
SHAKE stats (type/ave/delta/count) on step 850000
2 0.97 1.74912e-06 6027
2 103.7 0.00011415 2009
SHAKE stats (type/ave/delta/count) on step 900000
2 0.97 1.46576e-06 6027
2 103.7 0.000116315 2009
SHAKE stats (type/ave/delta/count) on step 950000
2 0.97 1.23822e-06 6027
2 103.7 9.68252e-05 2009
SHAKE stats (type/ave/delta/count) on step 1000000
2 0.97 1.20073e-06 6027
2 103.7 9.01367e-05 2009
SHAKE stats (type/ave/delta/count) on step 1050000
2 0.97 1.31102e-06 6027
2 103.7 9.85804e-05 2009
SHAKE stats (type/ave/delta/count) on step 1100000
2 0.97 1.11828e-06 6027
2 103.7 9.19888e-05 2009
SHAKE stats (type/ave/delta/count) on step 1150000
2 0.97 1.15784e-06 6027
2 103.7 9.73778e-05 2009
SHAKE stats (type/ave/delta/count) on step 1200000
2 0.97 1.42039e-06 6027
2 103.7 9.83472e-05 2009
SHAKE stats (type/ave/delta/count) on step 1250000
2 0.97 2.03241e-06 6027
2 103.7 0.000103271 2009
SHAKE stats (type/ave/delta/count) on step 1300000
2 0.97 1.12363e-06 6027
2 103.7 0.000100936 2009