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 (35.89352 35.89352 111.7) 1 by 2 by 4 MPI processor grid reading atoms ... 10381 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 5660 bonds reading angles ... 2954 angles reading impropers ... 124 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 = 0.055 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 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 fixed id 5 6 15 16 25 26 35 36 45 46 10 atoms in group fixed group fixed id 55 56 65 66 75 76 85 86 95 96 20 atoms in group fixed group fixed id 105 106 115 116 125 126 135 136 145 146 30 atoms in group fixed group fixed id 155 156 165 166 175 176 185 186 195 196 40 atoms in group fixed group fixed id 205 206 215 216 225 226 235 236 245 246 50 atoms in group fixed group fixed id 255 256 265 266 275 276 285 286 295 296 60 atoms in group fixed group fixed id 305 306 315 316 325 326 335 336 345 346 70 atoms in group fixed group fixed id 355 356 365 366 375 376 385 386 395 396 80 atoms in group fixed group fixed id 405 406 415 416 425 426 435 436 445 446 90 atoms in group fixed group fixed id 455 456 465 466 475 476 485 486 495 496 100 atoms in group fixed group fixed id 505 506 515 516 525 526 535 536 545 546 110 atoms in group fixed group fixed id 555 556 565 566 575 576 585 586 595 596 120 atoms in group fixed group fixed id 605 606 615 616 625 626 635 636 645 646 130 atoms in group fixed group fixed id 655 656 665 666 675 676 685 686 695 696 140 atoms in group fixed group fixed id 705 706 715 716 725 726 735 736 745 746 150 atoms in group fixed group fixed id 755 756 765 766 775 776 785 786 795 796 160 atoms in group fixed group fixed id 805 806 815 816 825 826 835 836 845 846 170 atoms in group fixed group fixed id 855 856 865 866 875 876 885 886 895 896 180 atoms in group fixed group fixed id 905 906 915 916 925 926 935 936 945 946 190 atoms in group fixed group fixed id 955 956 965 966 975 976 985 986 995 996 200 atoms in group fixed group fixed id 1005 1006 1015 1016 1025 1026 1035 1036 1045 1046 210 atoms in group fixed group fixed id 1055 1056 1065 1066 1075 1076 1085 1086 1095 1096 220 atoms in group fixed group fixed id 1105 1106 1115 1116 1125 1126 1135 1136 1145 1146 230 atoms in group fixed group fixed id 1155 1156 1165 1166 1175 1176 1185 1186 1195 1196 240 atoms in group fixed group fixed id 1205 1206 1215 1216 1225 1226 1235 1236 1245 1246 250 atoms in group fixed group fixed id 1255 1256 1265 1266 1275 1276 256 atoms in group fixed group movable subtract all fixed 10125 atoms in group movable 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] uncompute thermo_temp compute thermo_temp movable temp # # Subsets # group subset_Layer2 id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Layer2 group subset_Layer2 id 11 12 13 14 15 16 17 18 19 20 20 atoms in group subset_Layer2 group subset_Layer2 id 21 22 23 24 25 26 27 28 29 30 30 atoms in group subset_Layer2 group subset_Layer2 id 31 32 33 34 35 36 37 38 39 40 40 atoms in group subset_Layer2 group subset_Layer2 id 41 42 43 44 45 46 47 48 49 50 50 atoms in group subset_Layer2 group subset_Layer2 id 51 52 53 54 55 56 57 58 59 60 60 atoms in group subset_Layer2 group subset_Layer2 id 61 62 63 64 65 66 67 68 69 70 70 atoms in group subset_Layer2 group subset_Layer2 id 71 72 73 74 75 76 77 78 79 80 80 atoms in group subset_Layer2 group subset_Layer2 id 81 82 83 84 85 86 87 88 89 90 90 atoms in group subset_Layer2 group subset_Layer2 id 91 92 93 94 95 96 97 98 99 100 100 atoms in group subset_Layer2 group subset_Layer2 id 101 102 103 104 105 106 107 108 109 110 110 atoms in group subset_Layer2 group subset_Layer2 id 111 112 113 114 115 116 117 118 119 120 120 atoms in group subset_Layer2 group subset_Layer2 id 121 122 123 124 125 126 127 128 129 130 130 atoms in group subset_Layer2 group subset_Layer2 id 131 132 133 134 135 136 137 138 139 140 140 atoms in group subset_Layer2 group subset_Layer2 id 141 142 143 144 145 146 147 148 149 150 150 atoms in group subset_Layer2 group subset_Layer2 id 151 152 153 154 155 156 157 158 159 160 160 atoms in group subset_Layer2 group subset_Layer2 id 161 162 163 164 165 166 167 168 169 170 170 atoms in group subset_Layer2 group subset_Layer2 id 171 172 173 174 175 176 177 178 179 180 180 atoms in group subset_Layer2 group subset_Layer2 id 181 182 183 184 185 186 187 188 189 190 190 atoms in group subset_Layer2 group subset_Layer2 id 191 192 193 194 195 196 197 198 199 200 200 atoms in group subset_Layer2 group subset_Layer2 id 201 202 203 204 205 206 207 208 209 210 210 atoms in group subset_Layer2 group subset_Layer2 id 211 212 213 214 215 216 217 218 219 220 220 atoms in group subset_Layer2 group subset_Layer2 id 221 222 223 224 225 226 227 228 229 230 230 atoms in group subset_Layer2 group subset_Layer2 id 231 232 233 234 235 236 237 238 239 240 240 atoms in group subset_Layer2 group subset_Layer2 id 241 242 243 244 245 246 247 248 249 250 250 atoms in group subset_Layer2 group subset_Layer2 id 251 252 253 254 255 256 257 258 259 260 260 atoms in group subset_Layer2 group subset_Layer2 id 261 262 263 264 265 266 267 268 269 270 270 atoms in group subset_Layer2 group subset_Layer2 id 271 272 273 274 275 276 277 278 279 280 280 atoms in group subset_Layer2 group subset_Layer2 id 281 282 283 284 285 286 287 288 289 290 290 atoms in group subset_Layer2 group subset_Layer2 id 291 292 293 294 295 296 297 298 299 300 300 atoms in group subset_Layer2 group subset_Layer2 id 301 302 303 304 305 306 307 308 309 310 310 atoms in group subset_Layer2 group subset_Layer2 id 311 312 313 314 315 316 317 318 319 320 320 atoms in group subset_Layer2 group subset_Layer2 id 321 322 323 324 325 326 327 328 329 330 330 atoms in group subset_Layer2 group subset_Layer2 id 331 332 333 334 335 336 337 338 339 340 340 atoms in group subset_Layer2 group subset_Layer2 id 341 342 343 344 345 346 347 348 349 350 350 atoms in group subset_Layer2 group subset_Layer2 id 351 352 353 354 355 356 357 358 359 360 360 atoms in group subset_Layer2 group subset_Layer2 id 361 362 363 364 365 366 367 368 369 370 370 atoms in group subset_Layer2 group subset_Layer2 id 371 372 373 374 375 376 377 378 379 380 380 atoms in group subset_Layer2 group subset_Layer2 id 381 382 383 384 385 386 387 388 389 390 390 atoms in group subset_Layer2 group subset_Layer2 id 391 392 393 394 395 396 397 398 399 400 400 atoms in group subset_Layer2 group subset_Layer2 id 401 402 403 404 405 406 407 408 409 410 410 atoms in group subset_Layer2 group subset_Layer2 id 411 412 413 414 415 416 417 418 419 420 420 atoms in group subset_Layer2 group subset_Layer2 id 421 422 423 424 425 426 427 428 429 430 430 atoms in group subset_Layer2 group subset_Layer2 id 431 432 433 434 435 436 437 438 439 440 440 atoms in group subset_Layer2 group subset_Layer2 id 441 442 443 444 445 446 447 448 449 450 450 atoms in group subset_Layer2 group subset_Layer2 id 451 452 453 454 455 456 457 458 459 460 460 atoms in group subset_Layer2 group subset_Layer2 id 461 462 463 464 465 466 467 468 469 470 470 atoms in group subset_Layer2 group subset_Layer2 id 471 472 473 474 475 476 477 478 479 480 480 atoms in group subset_Layer2 group subset_Layer2 id 481 482 483 484 485 486 487 488 489 490 490 atoms in group subset_Layer2 group subset_Layer2 id 491 492 493 494 495 496 497 498 499 500 500 atoms in group subset_Layer2 group subset_Layer2 id 501 502 503 504 505 506 507 508 509 510 510 atoms in group subset_Layer2 group subset_Layer2 id 511 512 513 514 515 516 517 518 519 520 520 atoms in group subset_Layer2 group subset_Layer2 id 521 522 523 524 525 526 527 528 529 530 530 atoms in group subset_Layer2 group subset_Layer2 id 531 532 533 534 535 536 537 538 539 540 540 atoms in group subset_Layer2 group subset_Layer2 id 541 542 543 544 545 546 547 548 549 550 550 atoms in group subset_Layer2 group subset_Layer2 id 551 552 553 554 555 556 557 558 559 560 560 atoms in group subset_Layer2 group subset_Layer2 id 561 562 563 564 565 566 567 568 569 570 570 atoms in group subset_Layer2 group subset_Layer2 id 571 572 573 574 575 576 577 578 579 580 580 atoms in group subset_Layer2 group subset_Layer2 id 581 582 583 584 585 586 587 588 589 590 590 atoms in group subset_Layer2 group subset_Layer2 id 591 592 593 594 595 596 597 598 599 600 600 atoms in group subset_Layer2 group subset_Layer2 id 601 602 603 604 605 606 607 608 609 610 610 atoms in group subset_Layer2 group subset_Layer2 id 611 612 613 614 615 616 617 618 619 620 620 atoms in group subset_Layer2 group subset_Layer2 id 621 622 623 624 625 626 627 628 629 630 630 atoms in group subset_Layer2 group subset_Layer2 id 631 632 633 634 635 636 637 638 639 640 640 atoms in group subset_Layer2 group subset_Layer2 id 641 642 643 644 645 646 647 648 649 650 650 atoms in group subset_Layer2 group subset_Layer2 id 651 652 653 654 655 656 657 658 659 660 660 atoms in group subset_Layer2 group subset_Layer2 id 661 662 663 664 665 666 667 668 669 670 670 atoms in group subset_Layer2 group subset_Layer2 id 671 672 673 674 675 676 677 678 679 680 680 atoms in group subset_Layer2 group subset_Layer2 id 681 682 683 684 685 686 687 688 689 690 690 atoms in group subset_Layer2 group subset_Layer2 id 691 692 693 694 695 696 697 698 699 700 700 atoms in group subset_Layer2 group subset_Layer2 id 701 702 703 704 705 706 707 708 709 710 710 atoms in group subset_Layer2 group subset_Layer2 id 711 712 713 714 715 716 717 718 719 720 720 atoms in group subset_Layer2 group subset_Layer2 id 721 722 723 724 725 726 727 728 729 730 730 atoms in group subset_Layer2 group subset_Layer2 id 731 732 733 734 735 736 737 738 739 740 740 atoms in group subset_Layer2 group subset_Layer2 id 741 742 743 744 745 746 747 748 749 750 750 atoms in group subset_Layer2 group subset_Layer2 id 751 752 753 754 755 756 757 758 759 760 760 atoms in group subset_Layer2 group subset_Layer2 id 761 762 763 764 765 766 767 768 769 770 770 atoms in group subset_Layer2 group subset_Layer2 id 771 772 773 774 775 776 777 778 779 780 780 atoms in group subset_Layer2 group subset_Layer2 id 781 782 783 784 785 786 787 788 789 790 790 atoms in group subset_Layer2 group subset_Layer2 id 791 792 793 794 795 796 797 798 799 800 800 atoms in group subset_Layer2 group subset_Layer2 id 801 802 803 804 805 806 807 808 809 810 810 atoms in group subset_Layer2 group subset_Layer2 id 811 812 813 814 815 816 817 818 819 820 820 atoms in group subset_Layer2 group subset_Layer2 id 821 822 823 824 825 826 827 828 829 830 830 atoms in group subset_Layer2 group subset_Layer2 id 831 832 833 834 835 836 837 838 839 840 840 atoms in group subset_Layer2 group subset_Layer2 id 841 842 843 844 845 846 847 848 849 850 850 atoms in group subset_Layer2 group subset_Layer2 id 851 852 853 854 855 856 857 858 859 860 860 atoms in group subset_Layer2 group subset_Layer2 id 861 862 863 864 865 866 867 868 869 870 870 atoms in group subset_Layer2 group subset_Layer2 id 871 872 873 874 875 876 877 878 879 880 880 atoms in group subset_Layer2 group subset_Layer2 id 881 882 883 884 885 886 887 888 889 890 890 atoms in group subset_Layer2 group subset_Layer2 id 891 892 893 894 895 896 897 898 899 900 900 atoms in group subset_Layer2 group subset_Layer2 id 901 902 903 904 905 906 907 908 909 910 910 atoms in group subset_Layer2 group subset_Layer2 id 911 912 913 914 915 916 917 918 919 920 920 atoms in group subset_Layer2 group subset_Layer2 id 921 922 923 924 925 926 927 928 929 930 930 atoms in group subset_Layer2 group subset_Layer2 id 931 932 933 934 935 936 937 938 939 940 940 atoms in group subset_Layer2 group subset_Layer2 id 941 942 943 944 945 946 947 948 949 950 950 atoms in group subset_Layer2 group subset_Layer2 id 951 952 953 954 955 956 957 958 959 960 960 atoms in group subset_Layer2 group subset_Layer2 id 961 962 963 964 965 966 967 968 969 970 970 atoms in group subset_Layer2 group subset_Layer2 id 971 972 973 974 975 976 977 978 979 980 980 atoms in group subset_Layer2 group subset_Layer2 id 981 982 983 984 985 986 987 988 989 990 990 atoms in group subset_Layer2 group subset_Layer2 id 991 992 993 994 995 996 997 998 999 1000 1000 atoms in group subset_Layer2 group subset_Layer2 id 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1010 atoms in group subset_Layer2 group subset_Layer2 id 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1020 atoms in group subset_Layer2 group subset_Layer2 id 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1030 atoms in group subset_Layer2 group subset_Layer2 id 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1040 atoms in group subset_Layer2 group subset_Layer2 id 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1050 atoms in group subset_Layer2 group subset_Layer2 id 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1060 atoms in group subset_Layer2 group subset_Layer2 id 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1070 atoms in group subset_Layer2 group subset_Layer2 id 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1080 atoms in group subset_Layer2 group subset_Layer2 id 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1090 atoms in group subset_Layer2 group subset_Layer2 id 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1100 atoms in group subset_Layer2 group subset_Layer2 id 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1110 atoms in group subset_Layer2 group subset_Layer2 id 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1120 atoms in group subset_Layer2 group subset_Layer2 id 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1130 atoms in group subset_Layer2 group subset_Layer2 id 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1140 atoms in group subset_Layer2 group subset_Layer2 id 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1150 atoms in group subset_Layer2 group subset_Layer2 id 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1160 atoms in group subset_Layer2 group subset_Layer2 id 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1170 atoms in group subset_Layer2 group subset_Layer2 id 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1180 atoms in group subset_Layer2 group subset_Layer2 id 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1190 atoms in group subset_Layer2 group subset_Layer2 id 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1200 atoms in group subset_Layer2 group subset_Layer2 id 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1210 atoms in group subset_Layer2 group subset_Layer2 id 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1220 atoms in group subset_Layer2 group subset_Layer2 id 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1230 atoms in group subset_Layer2 group subset_Layer2 id 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1240 atoms in group subset_Layer2 group subset_Layer2 id 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1250 atoms in group subset_Layer2 group subset_Layer2 id 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1260 atoms in group subset_Layer2 group subset_Layer2 id 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1270 atoms in group subset_Layer2 group subset_Layer2 id 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1280 atoms in group subset_Layer2 group subset_Li_1 id 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 10 atoms in group subset_Li_1 group subset_Na_1 id 1291 1292 2 atoms in group subset_Na_1 group subset_K_1 id 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 10 atoms in group subset_K_1 group subset_K_1 id 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 20 atoms in group subset_K_1 group subset_K_1 id 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 30 atoms in group subset_K_1 group subset_K_1 id 1323 31 atoms in group subset_K_1 group subset_Mg_1 id 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 10 atoms in group subset_Mg_1 group subset_Mg_1 id 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 20 atoms in group subset_Mg_1 group subset_Mg_1 id 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 30 atoms in group subset_Mg_1 group subset_Mg_1 id 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 40 atoms in group subset_Mg_1 group subset_Mg_1 id 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 50 atoms in group subset_Mg_1 group subset_Mg_1 id 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 60 atoms in group subset_Mg_1 group subset_Mg_1 id 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 70 atoms in group subset_Mg_1 group subset_Mg_1 id 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 80 atoms in group subset_Mg_1 group subset_Mg_1 id 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 90 atoms in group subset_Mg_1 group subset_Mg_1 id 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 100 atoms in group subset_Mg_1 group subset_Mg_1 id 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 110 atoms in group subset_Mg_1 group subset_Mg_1 id 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 120 atoms in group subset_Mg_1 group subset_Mg_1 id 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 130 atoms in group subset_Mg_1 group subset_Mg_1 id 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 140 atoms in group subset_Mg_1 group subset_Mg_1 id 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 150 atoms in group subset_Mg_1 group subset_Mg_1 id 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 160 atoms in group subset_Mg_1 group subset_Mg_1 id 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 170 atoms in group subset_Mg_1 group subset_Mg_1 id 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 180 atoms in group subset_Mg_1 group subset_Mg_1 id 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 190 atoms in group subset_Mg_1 group subset_Mg_1 id 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 200 atoms in group subset_Mg_1 group subset_Mg_1 id 1524 1525 1526 1527 1528 1529 206 atoms in group subset_Mg_1 group subset_Cl_1 id 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 10 atoms in group subset_Cl_1 group subset_Cl_1 id 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 20 atoms in group subset_Cl_1 group subset_Cl_1 id 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 30 atoms in group subset_Cl_1 group subset_Cl_1 id 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 40 atoms in group subset_Cl_1 group subset_Cl_1 id 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 50 atoms in group subset_Cl_1 group subset_Cl_1 id 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 60 atoms in group subset_Cl_1 group subset_Cl_1 id 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 70 atoms in group subset_Cl_1 group subset_Cl_1 id 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 80 atoms in group subset_Cl_1 group subset_Cl_1 id 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 90 atoms in group subset_Cl_1 group subset_Cl_1 id 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 100 atoms in group subset_Cl_1 group subset_Cl_1 id 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 110 atoms in group subset_Cl_1 group subset_Cl_1 id 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 120 atoms in group subset_Cl_1 group subset_Cl_1 id 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 130 atoms in group subset_Cl_1 group subset_Cl_1 id 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 140 atoms in group subset_Cl_1 group subset_Cl_1 id 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 150 atoms in group subset_Cl_1 group subset_Cl_1 id 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 160 atoms in group subset_Cl_1 group subset_Cl_1 id 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 170 atoms in group subset_Cl_1 group subset_Cl_1 id 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 180 atoms in group subset_Cl_1 group subset_Cl_1 id 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 190 atoms in group subset_Cl_1 group subset_Cl_1 id 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 200 atoms in group subset_Cl_1 group subset_Cl_1 id 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 210 atoms in group subset_Cl_1 group subset_Cl_1 id 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 220 atoms in group subset_Cl_1 group subset_Cl_1 id 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 230 atoms in group subset_Cl_1 group subset_Cl_1 id 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 240 atoms in group subset_Cl_1 group subset_Cl_1 id 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 250 atoms in group subset_Cl_1 group subset_Cl_1 id 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 260 atoms in group subset_Cl_1 group subset_Cl_1 id 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 270 atoms in group subset_Cl_1 group subset_Cl_1 id 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 280 atoms in group subset_Cl_1 group subset_Cl_1 id 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 290 atoms in group subset_Cl_1 group subset_Cl_1 id 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 300 atoms in group subset_Cl_1 group subset_Cl_1 id 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 310 atoms in group subset_Cl_1 group subset_Cl_1 id 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 320 atoms in group subset_Cl_1 group subset_Cl_1 id 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 330 atoms in group subset_Cl_1 group subset_Cl_1 id 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 340 atoms in group subset_Cl_1 group subset_Cl_1 id 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 350 atoms in 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1985 50 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 1986 1987 1989 1990 1991 1992 1994 1995 1996 1997 60 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 1999 2000 2001 2002 2004 2005 2006 2007 2009 2010 70 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2011 2012 2014 2015 2016 2017 2019 2020 2021 2022 80 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2024 2025 2026 2027 2029 2030 2031 2032 2034 2035 90 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2036 2037 2039 2040 2041 2042 2044 2045 2046 2047 100 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2049 2050 2051 2052 2054 2055 2056 2057 2059 2060 110 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2061 2062 2064 2065 2066 2067 2069 2070 2071 2072 120 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2074 2075 2076 2077 124 atoms in group subset_O(SO4)_1 group subset_S(SO4)_1 id 1923 1928 1933 1938 1943 1948 1953 1958 1963 1968 10 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 1973 1978 1983 1988 1993 1998 2003 2008 2013 2018 20 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 2023 2028 2033 2038 2043 2048 2053 2058 2063 2068 30 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 2073 31 atoms in group subset_S(SO4)_1 group subset_O(H2O)_1 id 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 10 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2108 2111 2114 2117 2120 2123 2126 2129 2132 2135 20 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2138 2141 2144 2147 2150 2153 2156 2159 2162 2165 30 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2168 2171 2174 2177 2180 2183 2186 2189 2192 2195 40 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 50 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 60 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2258 2261 2264 2267 2270 2273 2276 2279 2282 2285 70 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2288 2291 2294 2297 2300 2303 2306 2309 2312 2315 80 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2318 2321 2324 2327 2330 2333 2336 2339 2342 2345 90 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2378 2381 2384 2387 2390 2393 2396 2399 2402 2405 110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2408 2411 2414 2417 2420 2423 2426 2429 2432 2435 120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2438 2441 2444 2447 2450 2453 2456 2459 2462 2465 130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2498 2501 2504 2507 2510 2513 2516 2519 2522 2525 150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2528 2531 2534 2537 2540 2543 2546 2549 2552 2555 160 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10109 10112 10115 2680 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10118 10121 10124 10127 10130 10133 10136 10139 10142 10145 2690 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10148 10151 10154 10157 10160 10163 10166 10169 10172 10175 2700 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10178 10181 10184 10187 10190 10193 10196 10199 10202 10205 2710 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10208 10211 10214 10217 10220 10223 10226 10229 10232 10235 2720 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10238 10241 10244 10247 10250 10253 10256 10259 10262 10265 2730 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10268 10271 10274 10277 10280 10283 10286 10289 10292 10295 2740 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10298 10301 10304 10307 10310 10313 10316 10319 10322 10325 2750 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 10328 10331 10334 10337 10340 10343 10346 10349 10352 10355 2760 atoms in 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subset_H(H2O)_1 group subset_H(H2O)_1 id 9894 9895 9897 9898 9900 9901 9903 9904 9906 9907 5220 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9909 9910 9912 9913 9915 9916 9918 9919 9921 9922 5230 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9924 9925 9927 9928 9930 9931 9933 9934 9936 9937 5240 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9939 9940 9942 9943 9945 9946 9948 9949 9951 9952 5250 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9954 9955 9957 9958 9960 9961 9963 9964 9966 9967 5260 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9969 9970 9972 9973 9975 9976 9978 9979 9981 9982 5270 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9984 9985 9987 9988 9990 9991 9993 9994 9996 9997 5280 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9999 10000 10002 10003 10005 10006 10008 10009 10011 10012 5290 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10014 10015 10017 10018 10020 10021 10023 10024 10026 10027 5300 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10029 10030 10032 10033 10035 10036 10038 10039 10041 10042 5310 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10044 10045 10047 10048 10050 10051 10053 10054 10056 10057 5320 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10059 10060 10062 10063 10065 10066 10068 10069 10071 10072 5330 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10074 10075 10077 10078 10080 10081 10083 10084 10086 10087 5340 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10089 10090 10092 10093 10095 10096 10098 10099 10101 10102 5350 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10104 10105 10107 10108 10110 10111 10113 10114 10116 10117 5360 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10119 10120 10122 10123 10125 10126 10128 10129 10131 10132 5370 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10134 10135 10137 10138 10140 10141 10143 10144 10146 10147 5380 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10149 10150 10152 10153 10155 10156 10158 10159 10161 10162 5390 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10164 10165 10167 10168 10170 10171 10173 10174 10176 10177 5400 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10179 10180 10182 10183 10185 10186 10188 10189 10191 10192 5410 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10194 10195 10197 10198 10200 10201 10203 10204 10206 10207 5420 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10209 10210 10212 10213 10215 10216 10218 10219 10221 10222 5430 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10224 10225 10227 10228 10230 10231 10233 10234 10236 10237 5440 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10239 10240 10242 10243 10245 10246 10248 10249 10251 10252 5450 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10254 10255 10257 10258 10260 10261 10263 10264 10266 10267 5460 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10269 10270 10272 10273 10275 10276 10278 10279 10281 10282 5470 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10284 10285 10287 10288 10290 10291 10293 10294 10296 10297 5480 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10299 10300 10302 10303 10305 10306 10308 10309 10311 10312 5490 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10314 10315 10317 10318 10320 10321 10323 10324 10326 10327 5500 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10329 10330 10332 10333 10335 10336 10338 10339 10341 10342 5510 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10344 10345 10347 10348 10350 10351 10353 10354 10356 10357 5520 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10359 10360 10362 10363 10365 10366 10368 10369 10371 10372 5530 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10374 10375 10377 10378 10380 10381 5536 atoms in group subset_H(H2O)_1 group subset_Layer1 id 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 10 atoms in group subset_Layer1 group subset_Layer1 id 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 20 atoms in group subset_Layer1 group subset_Layer1 id 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 30 atoms in group subset_Layer1 group subset_Layer1 id 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 40 atoms in group subset_Layer1 group subset_Layer1 id 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 50 atoms in group subset_Layer1 group subset_Layer1 id 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 60 atoms in group subset_Layer1 group subset_Layer1 id 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 70 atoms in group subset_Layer1 group subset_Layer1 id 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 80 atoms in group subset_Layer1 group subset_Layer1 id 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 90 atoms in group subset_Layer1 group subset_Layer1 id 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 100 atoms in group subset_Layer1 group subset_Layer1 id 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 110 atoms in group subset_Layer1 group subset_Layer1 id 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 120 atoms in group subset_Layer1 group subset_Layer1 id 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 130 atoms in group subset_Layer1 group subset_Layer1 id 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 140 atoms in group subset_Layer1 group subset_Layer1 id 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 150 atoms in group subset_Layer1 group subset_Layer1 id 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 160 atoms in group subset_Layer1 group subset_Layer1 id 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 170 atoms in group subset_Layer1 group subset_Layer1 id 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 180 atoms in group subset_Layer1 group subset_Layer1 id 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 190 atoms in group subset_Layer1 group subset_Layer1 id 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 200 atoms in group subset_Layer1 group subset_Layer1 id 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 210 atoms in group subset_Layer1 group subset_Layer1 id 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 220 atoms in group subset_Layer1 group subset_Layer1 id 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 230 atoms in group subset_Layer1 group subset_Layer1 id 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 240 atoms in group subset_Layer1 group subset_Layer1 id 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 250 atoms in group subset_Layer1 group subset_Layer1 id 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 260 atoms in group subset_Layer1 group subset_Layer1 id 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 270 atoms in group subset_Layer1 group subset_Layer1 id 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 280 atoms in group subset_Layer1 group subset_Layer1 id 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 290 atoms in group subset_Layer1 group subset_Layer1 id 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 300 atoms in group subset_Layer1 group subset_Layer1 id 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 310 atoms in group subset_Layer1 group subset_Layer1 id 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 320 atoms in group subset_Layer1 group subset_Layer1 id 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 330 atoms in group subset_Layer1 group subset_Layer1 id 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 340 atoms in group subset_Layer1 group subset_Layer1 id 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 350 atoms in group subset_Layer1 group subset_Layer1 id 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 360 atoms in group subset_Layer1 group subset_Layer1 id 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 370 atoms in group subset_Layer1 group subset_Layer1 id 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 380 atoms in group subset_Layer1 group subset_Layer1 id 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 390 atoms in group subset_Layer1 group subset_Layer1 id 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 400 atoms in group subset_Layer1 group subset_Layer1 id 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 410 atoms in group subset_Layer1 group subset_Layer1 id 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 420 atoms in group subset_Layer1 group subset_Layer1 id 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 430 atoms in group subset_Layer1 group subset_Layer1 id 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 440 atoms in group subset_Layer1 group subset_Layer1 id 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 450 atoms in group subset_Layer1 group subset_Layer1 id 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 460 atoms in group subset_Layer1 group subset_Layer1 id 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 470 atoms in group subset_Layer1 group subset_Layer1 id 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 480 atoms in group subset_Layer1 group subset_Layer1 id 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 490 atoms in group subset_Layer1 group subset_Layer1 id 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 500 atoms in group subset_Layer1 group subset_Layer1 id 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 510 atoms in group subset_Layer1 group subset_Layer1 id 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 520 atoms in group subset_Layer1 group subset_Layer1 id 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 530 atoms in group subset_Layer1 group subset_Layer1 id 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 540 atoms in group subset_Layer1 group subset_Layer1 id 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 550 atoms in group subset_Layer1 group subset_Layer1 id 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 560 atoms in group subset_Layer1 group subset_Layer1 id 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 570 atoms in group subset_Layer1 group subset_Layer1 id 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 580 atoms in group subset_Layer1 group subset_Layer1 id 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 590 atoms in group subset_Layer1 group subset_Layer1 id 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 600 atoms in group subset_Layer1 group subset_Layer1 id 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 610 atoms in group subset_Layer1 group subset_Layer1 id 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 620 atoms in group subset_Layer1 group subset_Layer1 id 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 630 atoms in group subset_Layer1 group subset_Layer1 id 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 640 atoms in group subset_Layer1 group subset_Layer1 id 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 650 atoms in group subset_Layer1 group subset_Layer1 id 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 660 atoms in group subset_Layer1 group subset_Layer1 id 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 670 atoms in group subset_Layer1 group subset_Layer1 id 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 680 atoms in group subset_Layer1 group subset_Layer1 id 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 690 atoms in group subset_Layer1 group subset_Layer1 id 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 700 atoms in group subset_Layer1 group subset_Layer1 id 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 710 atoms in group subset_Layer1 group subset_Layer1 id 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 720 atoms in group subset_Layer1 group subset_Layer1 id 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 730 atoms in group subset_Layer1 group subset_Layer1 id 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 740 atoms in group subset_Layer1 group subset_Layer1 id 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 750 atoms in group subset_Layer1 group subset_Layer1 id 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 760 atoms in group subset_Layer1 group subset_Layer1 id 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 770 atoms in group subset_Layer1 group subset_Layer1 id 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 780 atoms in group subset_Layer1 group subset_Layer1 id 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 790 atoms in group subset_Layer1 group subset_Layer1 id 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 800 atoms in group subset_Layer1 group subset_Layer1 id 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 810 atoms in group subset_Layer1 group subset_Layer1 id 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 820 atoms in group subset_Layer1 group subset_Layer1 id 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 830 atoms in group subset_Layer1 group subset_Layer1 id 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 840 atoms in group subset_Layer1 group subset_Layer1 id 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 850 atoms in group subset_Layer1 group subset_Layer1 id 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 860 atoms in group subset_Layer1 group subset_Layer1 id 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 870 atoms in group subset_Layer1 group subset_Layer1 id 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 880 atoms in group subset_Layer1 group subset_Layer1 id 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 890 atoms in group subset_Layer1 group subset_Layer1 id 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 900 atoms in group subset_Layer1 group subset_Layer1 id 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 910 atoms in group subset_Layer1 group subset_Layer1 id 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 920 atoms in group subset_Layer1 group subset_Layer1 id 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 930 atoms in group subset_Layer1 group subset_Layer1 id 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 940 atoms in group subset_Layer1 group subset_Layer1 id 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 950 atoms in group subset_Layer1 group subset_Layer1 id 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 960 atoms in group subset_Layer1 group subset_Layer1 id 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 970 atoms in group subset_Layer1 group subset_Layer1 id 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 980 atoms in group subset_Layer1 group subset_Layer1 id 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 990 atoms in group subset_Layer1 group subset_Layer1 id 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 1000 atoms in group subset_Layer1 group subset_Layer1 id 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 1010 atoms in group subset_Layer1 group subset_Layer1 id 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 1020 atoms in group subset_Layer1 group subset_Layer1 id 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 1030 atoms in group subset_Layer1 group subset_Layer1 id 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 1040 atoms in group subset_Layer1 group subset_Layer1 id 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 1050 atoms in group subset_Layer1 group subset_Layer1 id 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 1060 atoms in group subset_Layer1 group subset_Layer1 id 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 1070 atoms in group subset_Layer1 group subset_Layer1 id 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 1080 atoms in group subset_Layer1 group subset_Layer1 id 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 1090 atoms in group subset_Layer1 group subset_Layer1 id 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 1100 atoms in group subset_Layer1 group subset_Layer1 id 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 1110 atoms in group subset_Layer1 group subset_Layer1 id 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 1120 atoms in group subset_Layer1 group subset_Layer1 id 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 1130 atoms in group subset_Layer1 group subset_Layer1 id 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 1140 atoms in group subset_Layer1 group subset_Layer1 id 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 1150 atoms in group subset_Layer1 group subset_Layer1 id 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 1160 atoms in group subset_Layer1 group subset_Layer1 id 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 1170 atoms in group subset_Layer1 group subset_Layer1 id 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 1180 atoms in group subset_Layer1 group subset_Layer1 id 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 1190 atoms in group subset_Layer1 group subset_Layer1 id 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 1200 atoms in group subset_Layer1 group subset_Layer1 id 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 1210 atoms in group subset_Layer1 group subset_Layer1 id 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 1220 atoms in group subset_Layer1 group subset_Layer1 id 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 1230 atoms in group subset_Layer1 group subset_Layer1 id 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 1240 atoms in group subset_Layer1 group subset_Layer1 id 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 1250 atoms in group subset_Layer1 group subset_Layer1 id 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 1260 atoms in group subset_Layer1 group subset_Layer1 id 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 1270 atoms in group subset_Layer1 group subset_Layer1 id 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 1280 atoms in group subset_Layer1 group subset_Layer1 id 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 1290 atoms in group subset_Layer1 group subset_Layer1 id 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 1300 atoms in group subset_Layer1 group subset_Layer1 id 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 1310 atoms in group subset_Layer1 group subset_Layer1 id 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 1320 atoms in group subset_Layer1 group subset_Layer1 id 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 1330 atoms in group subset_Layer1 group subset_Layer1 id 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 1340 atoms in group subset_Layer1 group subset_Layer1 id 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 1350 atoms in group subset_Layer1 group subset_Layer1 id 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 1360 atoms in group subset_Layer1 group subset_Layer1 id 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 1370 atoms in group subset_Layer1 group subset_Layer1 id 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 1380 atoms in group subset_Layer1 group subset_Layer1 id 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 1390 atoms in group subset_Layer1 group subset_Layer1 id 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 1400 atoms in group subset_Layer1 group subset_Layer1 id 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 1410 atoms in group subset_Layer1 group subset_Layer1 id 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 1420 atoms in group subset_Layer1 group subset_Layer1 id 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 1430 atoms in group subset_Layer1 group subset_Layer1 id 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 1440 atoms in group subset_Layer1 group subset_Layer1 id 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 1450 atoms in group subset_Layer1 group subset_Layer1 id 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 1460 atoms in group subset_Layer1 group subset_Layer1 id 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 1470 atoms in group subset_Layer1 group subset_Layer1 id 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 1480 atoms in group subset_Layer1 group subset_Layer1 id 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 1490 atoms in group subset_Layer1 group subset_Layer1 id 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 1500 atoms in group subset_Layer1 group subset_Layer1 id 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 1510 atoms in group subset_Layer1 group subset_Layer1 id 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 1520 atoms in group subset_Layer1 group subset_Layer1 id 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 1530 atoms in group subset_Layer1 group subset_Layer1 id 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 1540 atoms in group subset_Layer1 group subset_Layer1 id 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 1550 atoms in group subset_Layer1 group subset_Layer1 id 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 1560 atoms in group subset_Layer1 group subset_Layer1 id 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 1570 atoms in group subset_Layer1 group subset_Layer1 id 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 1580 atoms in group subset_Layer1 group subset_Layer1 id 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 1590 atoms in group subset_Layer1 group subset_Layer1 id 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 1600 atoms in group subset_Layer1 group subset_Layer1 id 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 1610 atoms in group subset_Layer1 group subset_Layer1 id 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 1620 atoms in group subset_Layer1 group subset_Layer1 id 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 1630 atoms in group subset_Layer1 group subset_Layer1 id 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 1640 atoms in group subset_Layer1 group subset_Layer1 id 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 1650 atoms in group subset_Layer1 group subset_Layer1 id 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 1660 atoms in group subset_Layer1 group subset_Layer1 id 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 1670 atoms in group subset_Layer1 group subset_Layer1 id 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 1680 atoms in group subset_Layer1 group subset_Layer1 id 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 1690 atoms in group subset_Layer1 group subset_Layer1 id 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 1700 atoms in group subset_Layer1 group subset_Layer1 id 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 1710 atoms in group subset_Layer1 group subset_Layer1 id 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 1720 atoms in group subset_Layer1 group subset_Layer1 id 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 1730 atoms in group subset_Layer1 group subset_Layer1 id 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 1740 atoms in group subset_Layer1 group subset_Layer1 id 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 1750 atoms in group subset_Layer1 group subset_Layer1 id 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 1760 atoms in group subset_Layer1 group subset_Layer1 id 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 1770 atoms in group subset_Layer1 group subset_Layer1 id 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 1780 atoms in group subset_Layer1 group subset_Layer1 id 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 1790 atoms in group subset_Layer1 group subset_Layer1 id 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 1800 atoms in group subset_Layer1 group subset_Layer1 id 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 1810 atoms in group subset_Layer1 group subset_Layer1 id 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 1820 atoms in group subset_Layer1 group subset_Layer1 id 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 1830 atoms in group subset_Layer1 group subset_Layer1 id 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 1840 atoms in group subset_Layer1 group subset_Layer1 id 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 1850 atoms in group subset_Layer1 group subset_Layer1 id 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 1860 atoms in group subset_Layer1 group subset_Layer1 id 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 1870 atoms in group subset_Layer1 group subset_Layer1 id 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 1880 atoms in group subset_Layer1 group subset_Layer1 id 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 1890 atoms in group subset_Layer1 group subset_Layer1 id 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 1900 atoms in group subset_Layer1 group subset_Layer1 id 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 1910 atoms in group subset_Layer1 group subset_Layer1 id 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 1920 atoms in group subset_Layer1 group subset_Layer1 id 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 1930 atoms in group subset_Layer1 group subset_Layer1 id 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 1940 atoms in group subset_Layer1 group subset_Layer1 id 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 1950 atoms in group subset_Layer1 group subset_Layer1 id 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 1960 atoms in group subset_Layer1 group subset_Layer1 id 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 1970 atoms in group subset_Layer1 group subset_Layer1 id 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 1980 atoms in group subset_Layer1 group subset_Layer1 id 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 1990 atoms in group subset_Layer1 group subset_Layer1 id 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 2000 atoms in group subset_Layer1 group subset_Layer1 id 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 2010 atoms in group subset_Layer1 group subset_Layer1 id 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 2020 atoms in group subset_Layer1 group subset_Layer1 id 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 2030 atoms in group subset_Layer1 group subset_Layer1 id 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 2040 atoms in group subset_Layer1 group subset_Layer1 id 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 2050 atoms in group subset_Layer1 group subset_Layer1 id 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 2060 atoms in group subset_Layer1 group subset_Layer1 id 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 2070 atoms in group subset_Layer1 group subset_Layer1 id 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360 2080 atoms in group subset_Layer1 group subset_Layer1 id 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370 2090 atoms in group subset_Layer1 group subset_Layer1 id 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 2100 atoms in group subset_Layer1 group subset_Layer1 id 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 2110 atoms in group subset_Layer1 group subset_Layer1 id 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400 2120 atoms in group subset_Layer1 group subset_Layer1 id 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410 2130 atoms in group subset_Layer1 group subset_Layer1 id 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420 2140 atoms in group subset_Layer1 group subset_Layer1 id 3421 3422 3423 3424 3425 3426 3427 3428 3429 3430 2150 atoms in group subset_Layer1 group subset_Layer1 id 3431 3432 3433 3434 3435 3436 3437 3438 3439 3440 2160 atoms in group subset_Layer1 group subset_Layer1 id 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450 2170 atoms in group subset_Layer1 group subset_Layer1 id 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460 2180 atoms in group subset_Layer1 group subset_Layer1 id 3461 3462 3463 3464 3465 3466 3467 3468 3469 3470 2190 atoms in group subset_Layer1 group subset_Layer1 id 3471 3472 3473 3474 3475 3476 3477 3478 3479 3480 2200 atoms in group subset_Layer1 group subset_Layer1 id 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490 2210 atoms in group subset_Layer1 group subset_Layer1 id 3491 3492 3493 3494 3495 3496 3497 3498 3499 3500 2220 atoms in group subset_Layer1 group subset_Layer1 id 3501 3502 3503 3504 3505 3506 3507 3508 3509 3510 2230 atoms in group subset_Layer1 group subset_Layer1 id 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520 2240 atoms in group subset_Layer1 group subset_Layer1 id 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530 2250 atoms in group subset_Layer1 group subset_Layer1 id 3531 3532 3533 3534 3535 3536 3537 3538 3539 3540 2260 atoms in group subset_Layer1 group subset_Layer1 id 3541 3542 3543 3544 3545 3546 3547 3548 3549 3550 2270 atoms in group subset_Layer1 group subset_Layer1 id 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560 2280 atoms in group subset_Layer1 group subset_Layer1 id 3561 3562 3563 3564 3565 3566 3567 3568 3569 3570 2290 atoms in group subset_Layer1 group subset_Layer1 id 3571 3572 3573 3574 3575 3576 3577 3578 3579 3580 2300 atoms in group subset_Layer1 group subset_Layer1 id 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590 2310 atoms in group subset_Layer1 group subset_Layer1 id 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600 2320 atoms in group subset_Layer1 group subset_Layer1 id 3601 3602 3603 3604 3605 3606 3607 3608 3609 3610 2330 atoms in group subset_Layer1 group subset_Layer1 id 3611 3612 3613 3614 3615 3616 3617 3618 3619 3620 2340 atoms in group subset_Layer1 group subset_Layer1 id 3621 3622 3623 3624 3625 3626 3627 3628 3629 3630 2350 atoms in group subset_Layer1 group subset_Layer1 id 3631 3632 3633 3634 3635 3636 3637 3638 3639 3640 2360 atoms in group subset_Layer1 group subset_Layer1 id 3641 3642 3643 3644 3645 3646 3647 3648 3649 3650 2370 atoms in group subset_Layer1 group subset_Layer1 id 3651 3652 3653 3654 3655 3656 3657 3658 3659 3660 2380 atoms in group subset_Layer1 group subset_Layer1 id 3661 3662 3663 3664 3665 3666 3667 3668 3669 3670 2390 atoms in group subset_Layer1 group subset_Layer1 id 3671 3672 3673 3674 3675 3676 3677 3678 3679 3680 2400 atoms in group subset_Layer1 group subset_Layer1 id 3681 3682 3683 3684 3685 3686 3687 3688 3689 3690 2410 atoms in group subset_Layer1 group subset_Layer1 id 3691 3692 3693 3694 3695 3696 3697 3698 3699 3700 2420 atoms in group subset_Layer1 group subset_Layer1 id 3701 3702 3703 3704 3705 3706 3707 3708 3709 3710 2430 atoms in group subset_Layer1 group subset_Layer1 id 3711 3712 3713 3714 3715 3716 3717 3718 3719 3720 2440 atoms in group subset_Layer1 group subset_Layer1 id 3721 3722 3723 3724 3725 3726 3727 3728 3729 3730 2450 atoms in group subset_Layer1 group subset_Layer1 id 3731 3732 3733 3734 3735 3736 3737 3738 3739 3740 2460 atoms in group subset_Layer1 group subset_Layer1 id 3741 3742 3743 3744 3745 3746 3747 3748 3749 3750 2470 atoms in group subset_Layer1 group subset_Layer1 id 3751 3752 3753 3754 3755 3756 3757 3758 3759 3760 2480 atoms in group subset_Layer1 group subset_Layer1 id 3761 3762 3763 3764 3765 3766 3767 3768 3769 3770 2490 atoms in group subset_Layer1 group subset_Layer1 id 3771 3772 3773 3774 3775 3776 3777 3778 3779 3780 2500 atoms in group subset_Layer1 group subset_Layer1 id 3781 3782 3783 3784 3785 3786 3787 3788 3789 3790 2510 atoms in group subset_Layer1 group subset_Layer1 id 3791 3792 3793 3794 3795 3796 3797 3798 3799 3800 2520 atoms in group subset_Layer1 group subset_Layer1 id 3801 3802 3803 3804 3805 3806 3807 3808 3809 3810 2530 atoms in group subset_Layer1 group subset_Layer1 id 3811 3812 3813 3814 3815 3816 3817 3818 3819 3820 2540 atoms in group subset_Layer1 group subset_Layer1 id 3821 3822 3823 3824 3825 3826 3827 3828 3829 3830 2550 atoms in group subset_Layer1 group subset_Layer1 id 3831 3832 3833 3834 3835 3836 3837 3838 3839 3840 2560 atoms in group subset_Layer1 group subset_Layer1 id 3841 3842 3843 3844 3845 3846 3847 3848 3849 3850 2570 atoms in group subset_Layer1 group subset_Layer1 id 3851 3852 3853 3854 3855 3856 3857 3858 3859 3860 2580 atoms in group subset_Layer1 group subset_Layer1 id 3861 3862 3863 3864 3865 3866 3867 3868 3869 3870 2590 atoms in group subset_Layer1 group subset_Layer1 id 3871 3872 3873 3874 3875 3876 3877 3878 3879 3880 2600 atoms in group subset_Layer1 group subset_Layer1 id 3881 3882 3883 3884 3885 3886 3887 3888 3889 3890 2610 atoms in group subset_Layer1 group subset_Layer1 id 3891 3892 3893 3894 3895 3896 3897 3898 3899 3900 2620 atoms in group subset_Layer1 group subset_Layer1 id 3901 3902 3903 3904 3905 3906 3907 3908 3909 3910 2630 atoms in group subset_Layer1 group subset_Layer1 id 3911 3912 3913 3914 3915 3916 3917 3918 3919 3920 2640 atoms in group subset_Layer1 group subset_Layer1 id 3921 3922 3923 3924 3925 3926 3927 3928 3929 3930 2650 atoms in group subset_Layer1 group subset_Layer1 id 3931 3932 3933 3934 3935 3936 3937 3938 3939 3940 2660 atoms in group subset_Layer1 group subset_Layer1 id 3941 3942 3943 3944 3945 3946 3947 3948 3949 3950 2670 atoms in group subset_Layer1 group subset_Layer1 id 3951 3952 3953 3954 3955 3956 3957 3958 3959 3960 2680 atoms in group subset_Layer1 group subset_Layer1 id 3961 3962 3963 3964 3965 3966 3967 3968 3969 3970 2690 atoms in group subset_Layer1 group subset_Layer1 id 3971 3972 3973 3974 3975 3976 3977 3978 3979 3980 2700 atoms in group subset_Layer1 group subset_Layer1 id 3981 3982 3983 3984 3985 3986 3987 3988 3989 3990 2710 atoms in group subset_Layer1 group subset_Layer1 id 3991 3992 3993 3994 3995 3996 3997 3998 3999 4000 2720 atoms in group subset_Layer1 group subset_Layer1 id 4001 4002 4003 4004 4005 4006 4007 4008 4009 4010 2730 atoms in group subset_Layer1 group subset_Layer1 id 4011 4012 4013 4014 4015 4016 4017 4018 4019 4020 2740 atoms in group subset_Layer1 group subset_Layer1 id 4021 4022 4023 4024 4025 4026 4027 4028 4029 4030 2750 atoms in group subset_Layer1 group subset_Layer1 id 4031 4032 4033 4034 4035 4036 4037 4038 4039 4040 2760 atoms in group subset_Layer1 group subset_Layer1 id 4041 4042 4043 4044 4045 4046 4047 4048 4049 4050 2770 atoms in group subset_Layer1 group subset_Layer1 id 4051 4052 4053 4054 4055 4056 4057 4058 4059 4060 2780 atoms in group subset_Layer1 group subset_Layer1 id 4061 4062 4063 4064 4065 4066 4067 4068 4069 4070 2790 atoms in group subset_Layer1 group subset_Layer1 id 4071 4072 4073 4074 4075 4076 4077 4078 4079 4080 2800 atoms in group subset_Layer1 group subset_Layer1 id 4081 4082 4083 4084 4085 4086 4087 4088 4089 4090 2810 atoms in group subset_Layer1 group subset_Layer1 id 4091 4092 4093 4094 4095 4096 4097 4098 4099 4100 2820 atoms in group subset_Layer1 group subset_Layer1 id 4101 4102 4103 4104 4105 4106 4107 4108 4109 4110 2830 atoms in group subset_Layer1 group subset_Layer1 id 4111 4112 4113 4114 4115 4116 4117 4118 4119 4120 2840 atoms in group subset_Layer1 group subset_Layer1 id 4121 4122 4123 4124 4125 4126 4127 4128 4129 4130 2850 atoms in group subset_Layer1 group subset_Layer1 id 4131 4132 4133 4134 4135 4136 4137 4138 4139 4140 2860 atoms in group subset_Layer1 group subset_Layer1 id 4141 4142 4143 4144 4145 4146 4147 4148 4149 4150 2870 atoms in group subset_Layer1 group subset_Layer1 id 4151 4152 4153 4154 4155 4156 4157 4158 4159 4160 2880 atoms in group subset_Layer1 group subset_Layer1 id 4161 4162 4163 4164 4165 4166 4167 4168 4169 4170 2890 atoms in group subset_Layer1 group subset_Layer1 id 4171 4172 4173 4174 4175 4176 4177 4178 4179 4180 2900 atoms in group subset_Layer1 group subset_Layer1 id 4181 4182 4183 4184 4185 4186 4187 4188 4189 4190 2910 atoms in group subset_Layer1 group subset_Layer1 id 4191 4192 4193 4194 4195 4196 4197 4198 4199 4200 2920 atoms in group subset_Layer1 group subset_Layer1 id 4201 4202 4203 4204 4205 4206 4207 4208 4209 4210 2930 atoms in group subset_Layer1 group subset_Layer1 id 4211 4212 4213 4214 4215 4216 4217 4218 4219 4220 2940 atoms in group subset_Layer1 group subset_Layer1 id 4221 4222 4223 4224 4225 4226 4227 4228 4229 4230 2950 atoms in group subset_Layer1 group subset_Layer1 id 4231 4232 4233 4234 4235 4236 4237 4238 4239 4240 2960 atoms in group subset_Layer1 group subset_Layer1 id 4241 4242 4243 4244 4245 4246 4247 4248 4249 4250 2970 atoms in group subset_Layer1 group subset_Layer1 id 4251 4252 4253 4254 4255 4256 4257 4258 4259 4260 2980 atoms in group subset_Layer1 group subset_Layer1 id 4261 4262 4263 4264 4265 4266 4267 4268 4269 4270 2990 atoms in group subset_Layer1 group subset_Layer1 id 4271 4272 4273 4274 4275 4276 4277 4278 4279 4280 3000 atoms in group subset_Layer1 group subset_Layer1 id 4281 4282 4283 4284 4285 4286 4287 4288 4289 4290 3010 atoms in group subset_Layer1 group subset_Layer1 id 4291 4292 4293 4294 4295 4296 4297 4298 4299 4300 3020 atoms in group subset_Layer1 group subset_Layer1 id 4301 4302 4303 4304 4305 4306 4307 4308 4309 4310 3030 atoms in group subset_Layer1 group subset_Layer1 id 4311 4312 4313 4314 4315 4316 4317 4318 4319 4320 3040 atoms in group subset_Layer1 group subset_Layer1 id 4321 4322 4323 4324 4325 4326 4327 4328 4329 4330 3050 atoms in group subset_Layer1 group subset_Layer1 id 4331 4332 4333 4334 4335 4336 4337 4338 4339 4340 3060 atoms in group subset_Layer1 group subset_Layer1 id 4341 4342 4343 4344 4345 4346 4347 4348 4349 4350 3070 atoms in group subset_Layer1 group subset_Layer1 id 4351 4352 4353 4354 4355 4356 4357 4358 4359 4360 3080 atoms in group subset_Layer1 group subset_Layer1 id 4361 4362 4363 4364 4365 4366 4367 4368 4369 4370 3090 atoms in group subset_Layer1 group subset_Layer1 id 4371 4372 4373 4374 4375 4376 4377 4378 4379 4380 3100 atoms in group subset_Layer1 group subset_Layer1 id 4381 4382 4383 4384 4385 4386 4387 4388 4389 4390 3110 atoms in group subset_Layer1 group subset_Layer1 id 4391 4392 4393 4394 4395 4396 4397 4398 4399 4400 3120 atoms in group subset_Layer1 group subset_Layer1 id 4401 4402 4403 4404 4405 4406 4407 4408 4409 4410 3130 atoms in group subset_Layer1 group subset_Layer1 id 4411 4412 4413 4414 4415 4416 4417 4418 4419 4420 3140 atoms in group subset_Layer1 group subset_Layer1 id 4421 4422 4423 4424 4425 4426 4427 4428 4429 4430 3150 atoms in group subset_Layer1 group subset_Layer1 id 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440 3160 atoms in group subset_Layer1 group subset_Layer1 id 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450 3170 atoms in group subset_Layer1 group subset_Layer1 id 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460 3180 atoms in group subset_Layer1 group subset_Layer1 id 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470 3190 atoms in group subset_Layer1 group subset_Layer1 id 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480 3200 atoms in group subset_Layer1 group subset_Layer1 id 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490 3210 atoms in group subset_Layer1 group subset_Layer1 id 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500 3220 atoms in group subset_Layer1 group subset_Layer1 id 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510 3230 atoms in group subset_Layer1 group subset_Layer1 id 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520 3240 atoms in group subset_Layer1 group subset_Layer1 id 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530 3250 atoms in group subset_Layer1 group subset_Layer1 id 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540 3260 atoms in group subset_Layer1 group subset_Layer1 id 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550 3270 atoms in group subset_Layer1 group subset_Layer1 id 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560 3280 atoms in group subset_Layer1 group subset_Layer1 id 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570 3290 atoms in group subset_Layer1 group subset_Layer1 id 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580 3300 atoms in group subset_Layer1 group subset_Layer1 id 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590 3310 atoms in group subset_Layer1 group subset_Layer1 id 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600 3320 atoms in group subset_Layer1 group subset_Layer1 id 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610 3330 atoms in group subset_Layer1 group subset_Layer1 id 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620 3340 atoms in group subset_Layer1 group subset_Layer1 id 4621 4622 4623 4624 4625 4626 4627 4628 4629 4630 3350 atoms in group subset_Layer1 group subset_Layer1 id 4631 4632 4633 4634 4635 4636 4637 4638 4639 4640 3360 atoms in group subset_Layer1 group subset_Layer1 id 4641 4642 4643 4644 4645 4646 4647 4648 4649 4650 3370 atoms in group subset_Layer1 group subset_Layer1 id 4651 4652 4653 4654 4655 4656 4657 4658 4659 4660 3380 atoms in group subset_Layer1 group subset_Layer1 id 4661 4662 4663 4664 4665 4666 4667 4668 4669 4670 3390 atoms in group subset_Layer1 group subset_Layer1 id 4671 4672 4673 4674 4675 4676 4677 4678 4679 4680 3400 atoms in group subset_Layer1 group subset_Layer1 id 4681 4682 4683 4684 4685 4686 4687 4688 4689 4690 3410 atoms in group subset_Layer1 group subset_Layer1 id 4691 4692 4693 4694 4695 4696 4697 4698 4699 4700 3420 atoms in group subset_Layer1 group subset_Layer1 id 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710 3430 atoms in group subset_Layer1 group subset_Layer1 id 4711 4712 4713 4714 4715 4716 4717 4718 4719 4720 3440 atoms in group subset_Layer1 group subset_Layer1 id 4721 4722 4723 4724 4725 4726 4727 4728 4729 4730 3450 atoms in group subset_Layer1 group subset_Layer1 id 4731 4732 4733 4734 4735 4736 4737 4738 4739 4740 3460 atoms in group subset_Layer1 group subset_Layer1 id 4741 4742 4743 4744 4745 4746 4747 4748 4749 4750 3470 atoms in group subset_Layer1 group subset_Layer1 id 4751 4752 4753 4754 4755 4756 4757 4758 4759 4760 3480 atoms in group subset_Layer1 group subset_Layer1 id 4761 4762 4763 4764 4765 4766 4767 4768 4769 4770 3490 atoms in group subset_Layer1 group subset_Layer1 id 4771 4772 4773 4774 4775 4776 4777 4778 4779 4780 3500 atoms in group subset_Layer1 group subset_Layer1 id 4781 4782 4783 4784 4785 4786 4787 4788 4789 4790 3510 atoms in group subset_Layer1 group subset_Layer1 id 4791 4792 4793 4794 4795 4796 4797 4798 4799 4800 3520 atoms in group subset_Layer1 group subset_Layer1 id 4801 4802 4803 4804 4805 4806 4807 4808 4809 4810 3530 atoms in group subset_Layer1 group subset_Layer1 id 4811 4812 4813 4814 4815 4816 4817 4818 4819 4820 3540 atoms in group subset_Layer1 group subset_Layer1 id 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830 3550 atoms in group subset_Layer1 group subset_Layer1 id 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840 3560 atoms in group subset_Layer1 group subset_Layer1 id 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850 3570 atoms in group subset_Layer1 group subset_Layer1 id 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860 3580 atoms in group subset_Layer1 group subset_Layer1 id 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870 3590 atoms in group subset_Layer1 group subset_Layer1 id 4871 4872 4873 4874 4875 4876 4877 4878 4879 4880 3600 atoms in group subset_Layer1 group subset_Layer1 id 4881 4882 4883 4884 4885 4886 4887 4888 4889 4890 3610 atoms in group subset_Layer1 group subset_Layer1 id 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900 3620 atoms in group subset_Layer1 group subset_Layer1 id 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910 3630 atoms in group subset_Layer1 group subset_Layer1 id 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920 3640 atoms in group subset_Layer1 group subset_Layer1 id 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930 3650 atoms in group subset_Layer1 group subset_Layer1 id 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940 3660 atoms in group subset_Layer1 group subset_Layer1 id 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950 3670 atoms in group subset_Layer1 group subset_Layer1 id 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960 3680 atoms in group subset_Layer1 group subset_Layer1 id 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970 3690 atoms in group subset_Layer1 group subset_Layer1 id 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980 3700 atoms in group subset_Layer1 group subset_Layer1 id 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990 3710 atoms in group subset_Layer1 group subset_Layer1 id 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000 3720 atoms in group subset_Layer1 group subset_Layer1 id 5001 5002 5003 5004 5005 5006 5007 5008 5009 5010 3730 atoms in group subset_Layer1 group subset_Layer1 id 5011 5012 5013 5014 5015 5016 5017 5018 5019 5020 3740 atoms in group subset_Layer1 group subset_Layer1 id 5021 5022 5023 5024 5025 5026 5027 5028 5029 5030 3750 atoms in group subset_Layer1 group subset_Layer1 id 5031 5032 5033 5034 5035 5036 5037 5038 5039 5040 3760 atoms in group subset_Layer1 group subset_Layer1 id 5041 5042 5043 5044 5045 5046 5047 5048 5049 5050 3770 atoms in group subset_Layer1 group subset_Layer1 id 5051 5052 5053 5054 5055 5056 5057 5058 5059 5060 3780 atoms in group subset_Layer1 group subset_Layer1 id 5061 5062 5063 5064 5065 5066 5067 5068 5069 5070 3790 atoms in group subset_Layer1 group subset_Layer1 id 5071 5072 5073 5074 5075 5076 5077 5078 5079 5080 3800 atoms in group subset_Layer1 group subset_Layer1 id 5081 5082 5083 5084 5085 5086 5087 5088 5089 5090 3810 atoms in group subset_Layer1 group subset_Layer1 id 5091 5092 5093 5094 5095 5096 5097 5098 5099 5100 3820 atoms in group subset_Layer1 group subset_Layer1 id 5101 5102 5103 5104 5105 5106 5107 5108 5109 5110 3830 atoms in group subset_Layer1 group subset_Layer1 id 5111 5112 5113 5114 5115 5116 5117 5118 5119 5120 3840 atoms in group subset_Layer1 group subset_Layer1 id 5121 5122 5123 5124 5125 5126 5127 5128 5129 5130 3850 atoms in group subset_Layer1 group subset_Layer1 id 5131 5132 5133 5134 5135 5136 5137 5138 5139 5140 3860 atoms in group subset_Layer1 group subset_Layer1 id 5141 5142 5143 5144 5145 5146 5147 5148 5149 5150 3870 atoms in group subset_Layer1 group subset_Layer1 id 5151 5152 5153 5154 5155 5156 5157 5158 5159 5160 3880 atoms in group subset_Layer1 group subset_Layer1 id 5161 5162 5163 5164 5165 5166 5167 5168 5169 5170 3890 atoms in group subset_Layer1 group subset_Layer1 id 5171 5172 5173 5174 5175 5176 5177 5178 5179 5180 3900 atoms in group subset_Layer1 group subset_Layer1 id 5181 5182 5183 5184 5185 5186 5187 5188 5189 5190 3910 atoms in group subset_Layer1 group subset_Layer1 id 5191 5192 5193 5194 5195 5196 5197 5198 5199 5200 3920 atoms in group subset_Layer1 group subset_Layer1 id 5201 5202 5203 5204 5205 5206 5207 5208 5209 5210 3930 atoms in group subset_Layer1 group subset_Layer1 id 5211 5212 5213 5214 5215 5216 5217 5218 5219 5220 3940 atoms in group subset_Layer1 group subset_Layer1 id 5221 5222 5223 5224 5225 5226 5227 5228 5229 5230 3950 atoms in group subset_Layer1 group subset_Layer1 id 5231 5232 5233 5234 5235 5236 5237 5238 5239 5240 3960 atoms in group subset_Layer1 group subset_Layer1 id 5241 5242 5243 5244 5245 5246 5247 5248 5249 5250 3970 atoms in group subset_Layer1 group subset_Layer1 id 5251 5252 5253 5254 5255 5256 5257 5258 5259 5260 3980 atoms in group subset_Layer1 group subset_Layer1 id 5261 5262 5263 5264 5265 5266 5267 5268 5269 5270 3990 atoms in group subset_Layer1 group subset_Layer1 id 5271 5272 5273 5274 5275 5276 5277 5278 5279 5280 4000 atoms in group subset_Layer1 group subset_Layer1 id 5281 5282 5283 5284 5285 5286 5287 5288 5289 5290 4010 atoms in group subset_Layer1 group subset_Layer1 id 5291 5292 5293 5294 5295 5296 5297 5298 5299 5300 4020 atoms in group subset_Layer1 group subset_Layer1 id 5301 5302 5303 5304 5305 5306 5307 5308 5309 5310 4030 atoms in group subset_Layer1 group subset_Layer1 id 5311 5312 5313 5314 5315 5316 5317 5318 5319 5320 4040 atoms in group subset_Layer1 group subset_Layer1 id 5321 5322 5323 5324 5325 5326 5327 5328 5329 5330 4050 atoms in group subset_Layer1 group subset_Layer1 id 5331 5332 5333 5334 5335 5336 5337 5338 5339 5340 4060 atoms in group subset_Layer1 group subset_Layer1 id 5341 5342 5343 5344 5345 5346 5347 5348 5349 5350 4070 atoms in group subset_Layer1 group subset_Layer1 id 5351 5352 5353 5354 5355 5356 5357 5358 5359 5360 4080 atoms in group subset_Layer1 group subset_Layer1 id 5361 5362 5363 5364 5365 5366 5367 5368 5369 5370 4090 atoms in group subset_Layer1 group subset_Layer1 id 5371 5372 5373 5374 5375 5376 5377 5378 5379 5380 4100 atoms in group subset_Layer1 group subset_Layer1 id 5381 5382 5383 5384 5385 5386 5387 5388 5389 5390 4110 atoms in group subset_Layer1 group subset_Layer1 id 5391 5392 5393 5394 5395 5396 5397 5398 5399 5400 4120 atoms in group subset_Layer1 group subset_Layer1 id 5401 5402 5403 5404 5405 5406 5407 5408 5409 5410 4130 atoms in group subset_Layer1 group subset_Layer1 id 5411 5412 5413 5414 5415 5416 5417 5418 5419 5420 4140 atoms in group subset_Layer1 group subset_Layer1 id 5421 5422 5423 5424 5425 5426 5427 5428 5429 5430 4150 atoms in group subset_Layer1 group subset_Layer1 id 5431 5432 5433 5434 5435 5436 5437 5438 5439 5440 4160 atoms in group subset_Layer1 group subset_Layer1 id 5441 5442 5443 5444 5445 5446 5447 5448 5449 5450 4170 atoms in group subset_Layer1 group subset_Layer1 id 5451 5452 5453 5454 5455 5456 5457 5458 5459 5460 4180 atoms in group subset_Layer1 group subset_Layer1 id 5461 5462 5463 5464 5465 5466 5467 5468 5469 5470 4190 atoms in group subset_Layer1 group subset_Layer1 id 5471 5472 5473 5474 5475 5476 5477 5478 5479 5480 4200 atoms in group subset_Layer1 group subset_Layer1 id 5481 5482 5483 5484 5485 5486 5487 5488 5489 5490 4210 atoms in group subset_Layer1 group subset_Layer1 id 5491 5492 5493 5494 5495 5496 5497 5498 5499 5500 4220 atoms in group subset_Layer1 group subset_Layer1 id 5501 5502 5503 5504 5505 5506 5507 5508 5509 5510 4230 atoms in group subset_Layer1 group subset_Layer1 id 5511 5512 5513 5514 5515 5516 5517 5518 5519 5520 4240 atoms in group subset_Layer1 group subset_Layer1 id 5521 5522 5523 5524 5525 5526 5527 5528 5529 5530 4250 atoms in group subset_Layer1 group subset_Layer1 id 5531 5532 5533 5534 5535 5536 5537 5538 5539 5540 4260 atoms in group subset_Layer1 group subset_Layer1 id 5541 5542 5543 5544 5545 5546 5547 5548 5549 5550 4270 atoms in group subset_Layer1 group subset_Layer1 id 5551 5552 5553 5554 5555 5556 5557 5558 5559 5560 4280 atoms in group subset_Layer1 group subset_Layer1 id 5561 5562 5563 5564 5565 5566 5567 5568 5569 5570 4290 atoms in group subset_Layer1 group subset_Layer1 id 5571 5572 5573 5574 5575 5576 5577 5578 5579 5580 4300 atoms in group subset_Layer1 group subset_Layer1 id 5581 5582 5583 5584 5585 5586 5587 5588 5589 5590 4310 atoms in group subset_Layer1 group subset_Layer1 id 5591 5592 5593 5594 5595 5596 5597 5598 5599 5600 4320 atoms in group subset_Layer1 group subset_Layer1 id 5601 5602 5603 5604 5605 5606 5607 5608 5609 5610 4330 atoms in group subset_Layer1 group subset_Layer1 id 5611 5612 5613 5614 5615 5616 5617 5618 5619 5620 4340 atoms in group subset_Layer1 group subset_Layer1 id 5621 5622 5623 5624 5625 5626 5627 5628 5629 5630 4350 atoms in group subset_Layer1 group subset_Layer1 id 5631 5632 5633 5634 5635 5636 5637 5638 5639 5640 4360 atoms in group subset_Layer1 group subset_Layer1 id 5641 5642 5643 5644 5645 5646 5647 5648 5649 5650 4370 atoms in group subset_Layer1 group subset_Layer1 id 5651 5652 5653 5654 5655 5656 5657 5658 5659 5660 4380 atoms in group subset_Layer1 group subset_Layer1 id 5661 5662 5663 5664 5665 5666 5667 5668 5669 5670 4390 atoms in group subset_Layer1 group subset_Layer1 id 5671 5672 5673 5674 5675 5676 5677 5678 5679 5680 4400 atoms in group subset_Layer1 group subset_Layer1 id 5681 5682 5683 5684 5685 5686 5687 5688 5689 5690 4410 atoms in group subset_Layer1 group subset_Layer1 id 5691 5692 5693 5694 5695 5696 5697 5698 5699 5700 4420 atoms in group subset_Layer1 group subset_Layer1 id 5701 5702 5703 5704 5705 5706 5707 5708 5709 5710 4430 atoms in group subset_Layer1 group subset_Layer1 id 5711 5712 5713 5714 5715 5716 5717 5718 5719 5720 4440 atoms in group subset_Layer1 group subset_Layer1 id 5721 5722 5723 5724 5725 5726 5727 5728 5729 5730 4450 atoms in group subset_Layer1 group subset_Layer1 id 5731 5732 5733 5734 5735 5736 5737 5738 5739 5740 4460 atoms in group subset_Layer1 group subset_Layer1 id 5741 5742 5743 5744 5745 5746 5747 5748 5749 5750 4470 atoms in group subset_Layer1 group subset_Layer1 id 5751 5752 5753 5754 5755 5756 5757 5758 5759 5760 4480 atoms in group subset_Layer1 group subset_Layer1 id 5761 5762 5763 5764 5765 5766 5767 5768 5769 5770 4490 atoms in group subset_Layer1 group subset_Layer1 id 5771 5772 5773 5774 5775 5776 5777 5778 5779 5780 4500 atoms in group subset_Layer1 group subset_Layer1 id 5781 5782 5783 5784 5785 5786 5787 5788 5789 5790 4510 atoms in group subset_Layer1 group subset_Layer1 id 5791 5792 5793 5794 5795 5796 5797 5798 5799 5800 4520 atoms in group subset_Layer1 group subset_Layer1 id 5801 5802 5803 5804 5805 5806 5807 5808 5809 5810 4530 atoms in group subset_Layer1 group subset_Layer1 id 5811 5812 5813 5814 5815 5816 5817 5818 5819 5820 4540 atoms in group subset_Layer1 group subset_Layer1 id 5821 5822 5823 5824 5825 5826 5827 5828 5829 5830 4550 atoms in group subset_Layer1 group subset_Layer1 id 5831 5832 5833 5834 5835 5836 5837 5838 5839 5840 4560 atoms in group subset_Layer1 group subset_Layer1 id 5841 5842 5843 5844 5845 5846 5847 5848 5849 5850 4570 atoms in group subset_Layer1 group subset_Layer1 id 5851 5852 5853 5854 5855 5856 5857 5858 5859 5860 4580 atoms in group subset_Layer1 group subset_Layer1 id 5861 5862 5863 5864 5865 5866 5867 5868 5869 5870 4590 atoms in group subset_Layer1 group subset_Layer1 id 5871 5872 5873 5874 5875 5876 5877 5878 5879 5880 4600 atoms in group subset_Layer1 group subset_Layer1 id 5881 5882 5883 5884 5885 5886 5887 5888 5889 5890 4610 atoms in group subset_Layer1 group subset_Layer1 id 5891 5892 5893 5894 5895 5896 5897 5898 5899 5900 4620 atoms in group subset_Layer1 group subset_Layer1 id 5901 5902 5903 5904 5905 5906 5907 5908 5909 5910 4630 atoms in group subset_Layer1 group subset_Layer1 id 5911 5912 5913 5914 5915 5916 5917 5918 5919 5920 4640 atoms in group subset_Layer1 group subset_Layer1 id 5921 5922 5923 5924 5925 5926 5927 5928 5929 5930 4650 atoms in group subset_Layer1 group subset_Layer1 id 5931 5932 5933 5934 5935 5936 5937 5938 5939 5940 4660 atoms in group subset_Layer1 group subset_Layer1 id 5941 5942 5943 5944 5945 5946 5947 5948 5949 5950 4670 atoms in group subset_Layer1 group subset_Layer1 id 5951 5952 5953 5954 5955 5956 5957 5958 5959 5960 4680 atoms in group subset_Layer1 group subset_Layer1 id 5961 5962 5963 5964 5965 5966 5967 5968 5969 5970 4690 atoms in group subset_Layer1 group subset_Layer1 id 5971 5972 5973 5974 5975 5976 5977 5978 5979 5980 4700 atoms in group subset_Layer1 group subset_Layer1 id 5981 5982 5983 5984 5985 5986 5987 5988 5989 5990 4710 atoms in group subset_Layer1 group subset_Layer1 id 5991 5992 5993 5994 5995 5996 5997 5998 5999 6000 4720 atoms in group subset_Layer1 group subset_Layer1 id 6001 6002 6003 6004 6005 6006 6007 6008 6009 6010 4730 atoms in group subset_Layer1 group subset_Layer1 id 6011 6012 6013 6014 6015 6016 6017 6018 6019 6020 4740 atoms in group subset_Layer1 group subset_Layer1 id 6021 6022 6023 6024 6025 6026 6027 6028 6029 6030 4750 atoms in group subset_Layer1 group subset_Layer1 id 6031 6032 6033 6034 6035 6036 6037 6038 6039 6040 4760 atoms in group subset_Layer1 group subset_Layer1 id 6041 6042 6043 6044 6045 6046 6047 6048 6049 6050 4770 atoms in group subset_Layer1 group subset_Layer1 id 6051 6052 6053 6054 6055 6056 6057 6058 6059 6060 4780 atoms in group subset_Layer1 group subset_Layer1 id 6061 6062 6063 6064 6065 6066 6067 6068 6069 6070 4790 atoms in group subset_Layer1 group subset_Layer1 id 6071 6072 6073 6074 6075 6076 6077 6078 6079 6080 4800 atoms in group subset_Layer1 group subset_Layer1 id 6081 6082 6083 6084 6085 6086 6087 6088 6089 6090 4810 atoms in group subset_Layer1 group subset_Layer1 id 6091 6092 6093 6094 6095 6096 6097 6098 6099 6100 4820 atoms in group subset_Layer1 group subset_Layer1 id 6101 6102 6103 6104 6105 6106 6107 6108 6109 6110 4830 atoms in group subset_Layer1 group subset_Layer1 id 6111 6112 6113 6114 6115 6116 6117 6118 6119 6120 4840 atoms in group subset_Layer1 group subset_Layer1 id 6121 6122 6123 6124 6125 6126 6127 6128 6129 6130 4850 atoms in group subset_Layer1 group subset_Layer1 id 6131 6132 6133 6134 6135 6136 6137 6138 6139 6140 4860 atoms in group subset_Layer1 group subset_Layer1 id 6141 6142 6143 6144 6145 6146 6147 6148 6149 6150 4870 atoms in group subset_Layer1 group subset_Layer1 id 6151 6152 6153 6154 6155 6156 6157 6158 6159 6160 4880 atoms in group subset_Layer1 group subset_Layer1 id 6161 6162 6163 6164 6165 6166 6167 6168 6169 6170 4890 atoms in group subset_Layer1 group subset_Layer1 id 6171 6172 6173 6174 6175 6176 6177 6178 6179 6180 4900 atoms in group subset_Layer1 group subset_Layer1 id 6181 6182 6183 6184 6185 6186 6187 6188 6189 6190 4910 atoms in group subset_Layer1 group subset_Layer1 id 6191 6192 6193 6194 6195 6196 6197 6198 6199 6200 4920 atoms in group subset_Layer1 group subset_Layer1 id 6201 6202 6203 6204 6205 6206 6207 6208 6209 6210 4930 atoms in group subset_Layer1 group subset_Layer1 id 6211 6212 6213 6214 6215 6216 6217 6218 6219 6220 4940 atoms in group subset_Layer1 group subset_Layer1 id 6221 6222 6223 6224 6225 6226 6227 6228 6229 6230 4950 atoms in group subset_Layer1 group subset_Layer1 id 6231 6232 6233 6234 6235 6236 6237 6238 6239 6240 4960 atoms in group subset_Layer1 group subset_Layer1 id 6241 6242 6243 6244 6245 6246 6247 6248 6249 6250 4970 atoms in group subset_Layer1 group subset_Layer1 id 6251 6252 6253 6254 6255 6256 6257 6258 6259 6260 4980 atoms in group subset_Layer1 group subset_Layer1 id 6261 6262 6263 6264 6265 6266 6267 6268 6269 6270 4990 atoms in group subset_Layer1 group subset_Layer1 id 6271 6272 6273 6274 6275 6276 6277 6278 6279 6280 5000 atoms in group subset_Layer1 group subset_Layer1 id 6281 6282 6283 6284 6285 6286 6287 6288 6289 6290 5010 atoms in group subset_Layer1 group subset_Layer1 id 6291 6292 6293 6294 6295 6296 6297 6298 6299 6300 5020 atoms in group subset_Layer1 group subset_Layer1 id 6301 6302 6303 6304 6305 6306 6307 6308 6309 6310 5030 atoms in group subset_Layer1 group subset_Layer1 id 6311 6312 6313 6314 6315 6316 6317 6318 6319 6320 5040 atoms in group subset_Layer1 group subset_Layer1 id 6321 6322 6323 6324 6325 6326 6327 6328 6329 6330 5050 atoms in group subset_Layer1 group subset_Layer1 id 6331 6332 6333 6334 6335 6336 6337 6338 6339 6340 5060 atoms in group subset_Layer1 group subset_Layer1 id 6341 6342 6343 6344 6345 6346 6347 6348 6349 6350 5070 atoms in group subset_Layer1 group subset_Layer1 id 6351 6352 6353 6354 6355 6356 6357 6358 6359 6360 5080 atoms in group subset_Layer1 group subset_Layer1 id 6361 6362 6363 6364 6365 6366 6367 6368 6369 6370 5090 atoms in group subset_Layer1 group subset_Layer1 id 6371 6372 6373 6374 6375 6376 6377 6378 6379 6380 5100 atoms in group subset_Layer1 group subset_Layer1 id 6381 6382 6383 6384 6385 6386 6387 6388 6389 6390 5110 atoms in group subset_Layer1 group subset_Layer1 id 6391 6392 6393 6394 6395 6396 6397 6398 6399 6400 5120 atoms in group subset_Layer1 group subset_Layer1 id 6401 6402 6403 6404 6405 6406 6407 6408 6409 6410 5130 atoms in group subset_Layer1 group subset_Layer1 id 6411 6412 6413 6414 6415 6416 6417 6418 6419 6420 5140 atoms in group subset_Layer1 group subset_Layer1 id 6421 6422 6423 6424 6425 6426 6427 6428 6429 6430 5150 atoms in group subset_Layer1 group subset_Layer1 id 6431 6432 6433 6434 6435 6436 6437 6438 6439 6440 5160 atoms in group subset_Layer1 group subset_Layer1 id 6441 6442 6443 6444 6445 6446 6447 6448 6449 6450 5170 atoms in group subset_Layer1 group subset_Layer1 id 6451 6452 6453 6454 6455 6456 6457 6458 6459 6460 5180 atoms in group subset_Layer1 group subset_Layer1 id 6461 6462 6463 6464 6465 6466 6467 6468 6469 6470 5190 atoms in group subset_Layer1 group subset_Layer1 id 6471 6472 6473 6474 6475 6476 6477 6478 6479 6480 5200 atoms in group subset_Layer1 group subset_Layer1 id 6481 6482 6483 6484 6485 6486 6487 6488 6489 6490 5210 atoms in group subset_Layer1 group subset_Layer1 id 6491 6492 6493 6494 6495 6496 6497 6498 6499 6500 5220 atoms in group subset_Layer1 group subset_Layer1 id 6501 6502 6503 6504 6505 6506 6507 6508 6509 6510 5230 atoms in group subset_Layer1 group subset_Layer1 id 6511 6512 6513 6514 6515 6516 6517 6518 6519 6520 5240 atoms in group subset_Layer1 group subset_Layer1 id 6521 6522 6523 6524 6525 6526 6527 6528 6529 6530 5250 atoms in group subset_Layer1 group subset_Layer1 id 6531 6532 6533 6534 6535 6536 6537 6538 6539 6540 5260 atoms in group subset_Layer1 group subset_Layer1 id 6541 6542 6543 6544 6545 6546 6547 6548 6549 6550 5270 atoms in group subset_Layer1 group subset_Layer1 id 6551 6552 6553 6554 6555 6556 6557 6558 6559 6560 5280 atoms in group subset_Layer1 group subset_Layer1 id 6561 6562 6563 6564 6565 6566 6567 6568 6569 6570 5290 atoms in group subset_Layer1 group subset_Layer1 id 6571 6572 6573 6574 6575 6576 6577 6578 6579 6580 5300 atoms in group subset_Layer1 group subset_Layer1 id 6581 6582 6583 6584 6585 6586 6587 6588 6589 6590 5310 atoms in group subset_Layer1 group subset_Layer1 id 6591 6592 6593 6594 6595 6596 6597 6598 6599 6600 5320 atoms in group subset_Layer1 group subset_Layer1 id 6601 6602 6603 6604 6605 6606 6607 6608 6609 6610 5330 atoms in group subset_Layer1 group subset_Layer1 id 6611 6612 6613 6614 6615 6616 6617 6618 6619 6620 5340 atoms in group subset_Layer1 group subset_Layer1 id 6621 6622 6623 6624 6625 6626 6627 6628 6629 6630 5350 atoms in group subset_Layer1 group subset_Layer1 id 6631 6632 6633 6634 6635 6636 6637 6638 6639 6640 5360 atoms in group subset_Layer1 group subset_Layer1 id 6641 6642 6643 6644 6645 6646 6647 6648 6649 6650 5370 atoms in group subset_Layer1 group subset_Layer1 id 6651 6652 6653 6654 6655 6656 6657 6658 6659 6660 5380 atoms in group subset_Layer1 group subset_Layer1 id 6661 6662 6663 6664 6665 6666 6667 6668 6669 6670 5390 atoms in group subset_Layer1 group subset_Layer1 id 6671 6672 6673 6674 6675 6676 6677 6678 6679 6680 5400 atoms in group subset_Layer1 group subset_Layer1 id 6681 6682 6683 6684 6685 6686 6687 6688 6689 6690 5410 atoms in group subset_Layer1 group subset_Layer1 id 6691 6692 6693 6694 6695 6696 6697 6698 6699 6700 5420 atoms in group subset_Layer1 group subset_Layer1 id 6701 6702 6703 6704 6705 6706 6707 6708 6709 6710 5430 atoms in group subset_Layer1 group subset_Layer1 id 6711 6712 6713 6714 6715 6716 6717 6718 6719 6720 5440 atoms in group subset_Layer1 group subset_Layer1 id 6721 6722 6723 6724 6725 6726 6727 6728 6729 6730 5450 atoms in group subset_Layer1 group subset_Layer1 id 6731 6732 6733 6734 6735 6736 6737 6738 6739 6740 5460 atoms in group subset_Layer1 group subset_Layer1 id 6741 6742 6743 6744 6745 6746 6747 6748 6749 6750 5470 atoms in group subset_Layer1 group subset_Layer1 id 6751 6752 6753 6754 6755 6756 6757 6758 6759 6760 5480 atoms in group subset_Layer1 group subset_Layer1 id 6761 6762 6763 6764 6765 6766 6767 6768 6769 6770 5490 atoms in group subset_Layer1 group subset_Layer1 id 6771 6772 6773 6774 6775 6776 6777 6778 6779 6780 5500 atoms in group subset_Layer1 group subset_Layer1 id 6781 6782 6783 6784 6785 6786 6787 6788 6789 6790 5510 atoms in group subset_Layer1 group subset_Layer1 id 6791 6792 6793 6794 6795 6796 6797 6798 6799 6800 5520 atoms in group subset_Layer1 group subset_Layer1 id 6801 6802 6803 6804 6805 6806 6807 6808 6809 6810 5530 atoms in group subset_Layer1 group subset_Layer1 id 6811 6812 6813 6814 6815 6816 6817 6818 6819 6820 5540 atoms in group subset_Layer1 group subset_Layer1 id 6821 6822 6823 6824 6825 6826 6827 6828 6829 6830 5550 atoms in group subset_Layer1 group subset_Layer1 id 6831 6832 6833 6834 6835 6836 6837 6838 6839 6840 5560 atoms in group subset_Layer1 group subset_Layer1 id 6841 6842 6843 6844 6845 6846 6847 6848 6849 6850 5570 atoms in group subset_Layer1 group subset_Layer1 id 6851 6852 6853 6854 6855 6856 6857 6858 6859 6860 5580 atoms in group subset_Layer1 group subset_Layer1 id 6861 6862 6863 6864 6865 6866 6867 6868 6869 6870 5590 atoms in group subset_Layer1 group subset_Layer1 id 6871 6872 6873 6874 6875 6876 6877 6878 6879 6880 5600 atoms in group subset_Layer1 group subset_Layer1 id 6881 6882 6883 6884 6885 6886 6887 6888 6889 6890 5610 atoms in group subset_Layer1 group subset_Layer1 id 6891 6892 6893 6894 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atoms in group subset_Layer1 group subset_Layer1 id 6991 6992 6993 6994 6995 6996 6997 6998 6999 7000 5720 atoms in group subset_Layer1 group subset_Layer1 id 7001 7002 7003 7004 7005 7006 7007 7008 7009 7010 5730 atoms in group subset_Layer1 group subset_Layer1 id 7011 7012 7013 7014 7015 7016 7017 7018 7019 7020 5740 atoms in group subset_Layer1 group subset_Layer1 id 7021 7022 7023 7024 7025 7026 7027 7028 7029 7030 5750 atoms in group subset_Layer1 group subset_Layer1 id 7031 7032 7033 7034 7035 7036 7037 7038 7039 7040 5760 atoms in group subset_Layer1 group subset_Layer1 id 7041 7042 7043 7044 7045 7046 7047 7048 7049 7050 5770 atoms in group subset_Layer1 group subset_Layer1 id 7051 7052 7053 7054 7055 7056 7057 7058 7059 7060 5780 atoms in group subset_Layer1 group subset_Layer1 id 7061 7062 7063 7064 7065 7066 7067 7068 7069 7070 5790 atoms in group subset_Layer1 group subset_Layer1 id 7071 7072 7073 7074 7075 7076 7077 7078 7079 7080 5800 atoms in group subset_Layer1 group subset_Layer1 id 7081 7082 7083 7084 7085 7086 7087 7088 7089 7090 5810 atoms in group subset_Layer1 group subset_Layer1 id 7091 7092 7093 7094 7095 7096 7097 7098 7099 7100 5820 atoms in group subset_Layer1 group subset_Layer1 id 7101 7102 7103 7104 7105 7106 7107 7108 7109 7110 5830 atoms in group subset_Layer1 group subset_Layer1 id 7111 7112 7113 7114 7115 7116 7117 7118 7119 7120 5840 atoms in group subset_Layer1 group subset_Layer1 id 7121 7122 7123 7124 7125 7126 7127 7128 7129 7130 5850 atoms in group subset_Layer1 group subset_Layer1 id 7131 7132 7133 7134 7135 7136 7137 7138 7139 7140 5860 atoms in group subset_Layer1 group subset_Layer1 id 7141 7142 7143 7144 7145 7146 7147 7148 7149 7150 5870 atoms in group subset_Layer1 group subset_Layer1 id 7151 7152 7153 7154 7155 7156 7157 7158 7159 7160 5880 atoms in group subset_Layer1 group subset_Layer1 id 7161 7162 7163 7164 7165 7166 7167 7168 7169 7170 5890 atoms in group subset_Layer1 group subset_Layer1 id 7171 7172 7173 7174 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subset_Layer1 id 7361 7362 7363 7364 7365 7366 7367 7368 7369 7370 6090 atoms in group subset_Layer1 group subset_Layer1 id 7371 7372 7373 7374 7375 7376 7377 7378 7379 7380 6100 atoms in group subset_Layer1 group subset_Layer1 id 7381 7382 7383 7384 7385 7386 7387 7388 7389 7390 6110 atoms in group subset_Layer1 group subset_Layer1 id 7391 7392 7393 7394 7395 7396 7397 7398 7399 7400 6120 atoms in group subset_Layer1 group subset_Layer1 id 7401 7402 7403 7404 7405 7406 7407 7408 7409 7410 6130 atoms in group subset_Layer1 group subset_Layer1 id 7411 7412 7413 7414 7415 7416 7417 7418 7419 7420 6140 atoms in group subset_Layer1 group subset_Layer1 id 7421 7422 7423 7424 7425 7426 7427 7428 7429 7430 6150 atoms in group subset_Layer1 group subset_Layer1 id 7431 7432 7433 7434 7435 7436 7437 7438 7439 7440 6160 atoms in group subset_Layer1 group subset_Layer1 id 7441 7442 7443 7444 7445 7446 7447 7448 7449 7450 6170 atoms in group subset_Layer1 group subset_Layer1 id 7451 7452 7453 7454 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atoms in group subset_Layer1 group subset_Layer1 id 7551 7552 7553 7554 7555 7556 7557 7558 7559 7560 6280 atoms in group subset_Layer1 group subset_Layer1 id 7561 7562 7563 7564 7565 7566 7567 7568 7569 7570 6290 atoms in group subset_Layer1 group subset_Layer1 id 7571 7572 7573 7574 7575 7576 7577 7578 7579 7580 6300 atoms in group subset_Layer1 group subset_Layer1 id 7581 7582 7583 7584 7585 7586 7587 7588 7589 7590 6310 atoms in group subset_Layer1 group subset_Layer1 id 7591 7592 7593 7594 7595 7596 7597 7598 7599 7600 6320 atoms in group subset_Layer1 group subset_Layer1 id 7601 7602 7603 7604 7605 7606 7607 7608 7609 7610 6330 atoms in group subset_Layer1 group subset_Layer1 id 7611 7612 7613 7614 7615 7616 7617 7618 7619 7620 6340 atoms in group subset_Layer1 group subset_Layer1 id 7621 7622 7623 7624 7625 7626 7627 7628 7629 7630 6350 atoms in group subset_Layer1 group subset_Layer1 id 7631 7632 7633 7634 7635 7636 7637 7638 7639 7640 6360 atoms in group subset_Layer1 group subset_Layer1 id 7641 7642 7643 7644 7645 7646 7647 7648 7649 7650 6370 atoms in group subset_Layer1 group subset_Layer1 id 7651 7652 7653 7654 7655 7656 7657 7658 7659 7660 6380 atoms in group subset_Layer1 group subset_Layer1 id 7661 7662 7663 7664 7665 7666 7667 7668 7669 7670 6390 atoms in group subset_Layer1 group subset_Layer1 id 7671 7672 7673 7674 7675 7676 7677 7678 7679 7680 6400 atoms in group subset_Layer1 group subset_Layer1 id 7681 7682 7683 7684 7685 7686 7687 7688 7689 7690 6410 atoms in group subset_Layer1 group subset_Layer1 id 7691 7692 7693 7694 7695 7696 7697 7698 7699 7700 6420 atoms in group subset_Layer1 group subset_Layer1 id 7701 7702 7703 7704 7705 7706 7707 7708 7709 7710 6430 atoms in group subset_Layer1 group subset_Layer1 id 7711 7712 7713 7714 7715 7716 7717 7718 7719 7720 6440 atoms in group subset_Layer1 group subset_Layer1 id 7721 7722 7723 7724 7725 7726 7727 7728 7729 7730 6450 atoms in group subset_Layer1 group subset_Layer1 id 7731 7732 7733 7734 7735 7736 7737 7738 7739 7740 6460 atoms in group subset_Layer1 group subset_Layer1 id 7741 7742 7743 7744 7745 7746 7747 7748 7749 7750 6470 atoms in group subset_Layer1 group subset_Layer1 id 7751 7752 7753 7754 7755 7756 7757 7758 7759 7760 6480 atoms in group subset_Layer1 group subset_Layer1 id 7761 7762 7763 7764 7765 7766 7767 7768 7769 7770 6490 atoms in group subset_Layer1 group subset_Layer1 id 7771 7772 7773 7774 7775 7776 7777 7778 7779 7780 6500 atoms in group subset_Layer1 group subset_Layer1 id 7781 7782 7783 7784 7785 7786 7787 7788 7789 7790 6510 atoms in group subset_Layer1 group subset_Layer1 id 7791 7792 7793 7794 7795 7796 7797 7798 7799 7800 6520 atoms in group subset_Layer1 group subset_Layer1 id 7801 7802 7803 7804 7805 7806 7807 7808 7809 7810 6530 atoms in group subset_Layer1 group subset_Layer1 id 7811 7812 7813 7814 7815 7816 7817 7818 7819 7820 6540 atoms in group subset_Layer1 group subset_Layer1 id 7821 7822 7823 7824 7825 7826 7827 7828 7829 7830 6550 atoms in group subset_Layer1 group subset_Layer1 id 7831 7832 7833 7834 7835 7836 7837 7838 7839 7840 6560 atoms in group subset_Layer1 group subset_Layer1 id 7841 7842 7843 7844 7845 7846 7847 7848 7849 7850 6570 atoms in group subset_Layer1 group subset_Layer1 id 7851 7852 7853 7854 7855 7856 7857 7858 7859 7860 6580 atoms in group subset_Layer1 group subset_Layer1 id 7861 7862 7863 7864 7865 7866 7867 7868 7869 7870 6590 atoms in group subset_Layer1 group subset_Layer1 id 7871 7872 7873 7874 7875 7876 7877 7878 7879 7880 6600 atoms in group subset_Layer1 group subset_Layer1 id 7881 7882 7883 7884 7885 7886 7887 7888 7889 7890 6610 atoms in group subset_Layer1 group subset_Layer1 id 7891 7892 7893 7894 7895 7896 7897 7898 7899 7900 6620 atoms in group subset_Layer1 group subset_Layer1 id 7901 7902 7903 7904 7905 7906 7907 7908 7909 7910 6630 atoms in group subset_Layer1 group subset_Layer1 id 7911 7912 7913 7914 7915 7916 7917 7918 7919 7920 6640 atoms in group subset_Layer1 group subset_Layer1 id 7921 7922 7923 7924 7925 7926 7927 7928 7929 7930 6650 atoms in group subset_Layer1 group subset_Layer1 id 7931 7932 7933 7934 7935 7936 7937 7938 7939 7940 6660 atoms in group subset_Layer1 group subset_Layer1 id 7941 7942 7943 7944 7945 7946 7947 7948 7949 7950 6670 atoms in group subset_Layer1 group subset_Layer1 id 7951 7952 7953 7954 7955 7956 7957 7958 7959 7960 6680 atoms in group subset_Layer1 group subset_Layer1 id 7961 7962 7963 7964 7965 7966 7967 7968 7969 7970 6690 atoms in group subset_Layer1 group subset_Layer1 id 7971 7972 7973 7974 7975 7976 7977 7978 7979 7980 6700 atoms in group subset_Layer1 group subset_Layer1 id 7981 7982 7983 7984 7985 7986 7987 7988 7989 7990 6710 atoms in group subset_Layer1 group subset_Layer1 id 7991 7992 7993 7994 7995 7996 7997 7998 7999 8000 6720 atoms in group subset_Layer1 group subset_Layer1 id 8001 8002 8003 8004 8005 8006 8007 8008 8009 8010 6730 atoms in group subset_Layer1 group subset_Layer1 id 8011 8012 8013 8014 8015 8016 8017 8018 8019 8020 6740 atoms in group subset_Layer1 group subset_Layer1 id 8021 8022 8023 8024 8025 8026 8027 8028 8029 8030 6750 atoms in group subset_Layer1 group subset_Layer1 id 8031 8032 8033 8034 8035 8036 8037 8038 8039 8040 6760 atoms in group subset_Layer1 group subset_Layer1 id 8041 8042 8043 8044 8045 8046 8047 8048 8049 8050 6770 atoms in group subset_Layer1 group subset_Layer1 id 8051 8052 8053 8054 8055 8056 8057 8058 8059 8060 6780 atoms in group subset_Layer1 group subset_Layer1 id 8061 8062 8063 8064 8065 8066 8067 8068 8069 8070 6790 atoms in group subset_Layer1 group subset_Layer1 id 8071 8072 8073 8074 8075 8076 8077 8078 8079 8080 6800 atoms in group subset_Layer1 group subset_Layer1 id 8081 8082 8083 8084 8085 8086 8087 8088 8089 8090 6810 atoms in group subset_Layer1 group subset_Layer1 id 8091 8092 8093 8094 8095 8096 8097 8098 8099 8100 6820 atoms in group subset_Layer1 group subset_Layer1 id 8101 8102 8103 8104 8105 8106 8107 8108 8109 8110 6830 atoms in group subset_Layer1 group subset_Layer1 id 8111 8112 8113 8114 8115 8116 8117 8118 8119 8120 6840 atoms in group subset_Layer1 group subset_Layer1 id 8121 8122 8123 8124 8125 8126 8127 8128 8129 8130 6850 atoms in group subset_Layer1 group subset_Layer1 id 8131 8132 8133 8134 8135 8136 8137 8138 8139 8140 6860 atoms in group subset_Layer1 group subset_Layer1 id 8141 8142 8143 8144 8145 8146 8147 8148 8149 8150 6870 atoms in group subset_Layer1 group subset_Layer1 id 8151 8152 8153 8154 8155 8156 8157 8158 8159 8160 6880 atoms in group subset_Layer1 group subset_Layer1 id 8161 8162 8163 8164 8165 8166 8167 8168 8169 8170 6890 atoms in group subset_Layer1 group subset_Layer1 id 8171 8172 8173 8174 8175 8176 8177 8178 8179 8180 6900 atoms in group subset_Layer1 group subset_Layer1 id 8181 8182 8183 8184 8185 8186 8187 8188 8189 8190 6910 atoms in group subset_Layer1 group subset_Layer1 id 8191 8192 8193 8194 8195 8196 8197 8198 8199 8200 6920 atoms in group subset_Layer1 group subset_Layer1 id 8201 8202 8203 8204 8205 8206 8207 8208 8209 8210 6930 atoms in group subset_Layer1 group subset_Layer1 id 8211 8212 8213 8214 8215 8216 8217 8218 8219 8220 6940 atoms in group subset_Layer1 group subset_Layer1 id 8221 8222 8223 8224 8225 8226 8227 8228 8229 8230 6950 atoms in group subset_Layer1 group subset_Layer1 id 8231 8232 8233 8234 8235 8236 8237 8238 8239 8240 6960 atoms in group subset_Layer1 group subset_Layer1 id 8241 8242 8243 8244 8245 8246 8247 8248 8249 8250 6970 atoms in group subset_Layer1 group subset_Layer1 id 8251 8252 8253 8254 8255 8256 8257 8258 8259 8260 6980 atoms in group subset_Layer1 group subset_Layer1 id 8261 8262 8263 8264 8265 8266 8267 8268 8269 8270 6990 atoms in group subset_Layer1 group subset_Layer1 id 8271 8272 8273 8274 8275 8276 8277 8278 8279 8280 7000 atoms in group subset_Layer1 group subset_Layer1 id 8281 8282 8283 8284 8285 8286 8287 8288 8289 8290 7010 atoms in group subset_Layer1 group subset_Layer1 id 8291 8292 8293 8294 8295 8296 8297 8298 8299 8300 7020 atoms in group subset_Layer1 group subset_Layer1 id 8301 8302 8303 8304 8305 8306 8307 8308 8309 8310 7030 atoms in group subset_Layer1 group subset_Layer1 id 8311 8312 8313 8314 8315 8316 8317 8318 8319 8320 7040 atoms in group subset_Layer1 group subset_Layer1 id 8321 8322 8323 8324 8325 8326 8327 8328 8329 8330 7050 atoms in group subset_Layer1 group subset_Layer1 id 8331 8332 8333 8334 8335 8336 8337 8338 8339 8340 7060 atoms in group subset_Layer1 group subset_Layer1 id 8341 8342 8343 8344 8345 8346 8347 8348 8349 8350 7070 atoms in group subset_Layer1 group subset_Layer1 id 8351 8352 8353 8354 8355 8356 8357 8358 8359 8360 7080 atoms in group subset_Layer1 group subset_Layer1 id 8361 8362 8363 8364 8365 8366 8367 8368 8369 8370 7090 atoms in group subset_Layer1 group subset_Layer1 id 8371 8372 8373 8374 8375 8376 8377 8378 8379 8380 7100 atoms in group subset_Layer1 group subset_Layer1 id 8381 8382 8383 8384 8385 8386 8387 8388 8389 8390 7110 atoms in group subset_Layer1 group subset_Layer1 id 8391 8392 8393 8394 8395 8396 8397 8398 8399 8400 7120 atoms in group subset_Layer1 group subset_Layer1 id 8401 8402 8403 8404 8405 8406 8407 8408 8409 8410 7130 atoms in group subset_Layer1 group subset_Layer1 id 8411 8412 8413 8414 8415 8416 8417 8418 8419 8420 7140 atoms in group subset_Layer1 group subset_Layer1 id 8421 8422 8423 8424 8425 8426 8427 8428 8429 8430 7150 atoms in group subset_Layer1 group subset_Layer1 id 8431 8432 8433 8434 8435 8436 8437 8438 8439 8440 7160 atoms in group subset_Layer1 group subset_Layer1 id 8441 8442 8443 8444 8445 8446 8447 8448 8449 8450 7170 atoms in group subset_Layer1 group subset_Layer1 id 8451 8452 8453 8454 8455 8456 8457 8458 8459 8460 7180 atoms in group subset_Layer1 group subset_Layer1 id 8461 8462 8463 8464 8465 8466 8467 8468 8469 8470 7190 atoms in group subset_Layer1 group subset_Layer1 id 8471 8472 8473 8474 8475 8476 8477 8478 8479 8480 7200 atoms in group subset_Layer1 group subset_Layer1 id 8481 8482 8483 8484 8485 8486 8487 8488 8489 8490 7210 atoms in group subset_Layer1 group subset_Layer1 id 8491 8492 8493 8494 8495 8496 8497 8498 8499 8500 7220 atoms in group subset_Layer1 group subset_Layer1 id 8501 8502 8503 8504 8505 8506 8507 8508 8509 8510 7230 atoms in group subset_Layer1 group subset_Layer1 id 8511 8512 8513 8514 8515 8516 8517 8518 8519 8520 7240 atoms in group subset_Layer1 group subset_Layer1 id 8521 8522 8523 8524 8525 8526 8527 8528 8529 8530 7250 atoms in group subset_Layer1 group subset_Layer1 id 8531 8532 8533 8534 8535 8536 8537 8538 8539 8540 7260 atoms in group subset_Layer1 group subset_Layer1 id 8541 8542 8543 8544 8545 8546 8547 8548 8549 8550 7270 atoms in group subset_Layer1 group subset_Layer1 id 8551 8552 8553 8554 8555 8556 8557 8558 8559 8560 7280 atoms in group subset_Layer1 group subset_Layer1 id 8561 8562 8563 8564 8565 8566 8567 8568 8569 8570 7290 atoms in group subset_Layer1 group subset_Layer1 id 8571 8572 8573 8574 8575 8576 8577 8578 8579 8580 7300 atoms in group subset_Layer1 group subset_Layer1 id 8581 8582 8583 8584 8585 8586 8587 8588 8589 8590 7310 atoms in group subset_Layer1 group subset_Layer1 id 8591 8592 8593 8594 8595 8596 8597 8598 8599 8600 7320 atoms in group subset_Layer1 group subset_Layer1 id 8601 8602 8603 8604 8605 8606 8607 8608 8609 8610 7330 atoms in group subset_Layer1 group subset_Layer1 id 8611 8612 8613 8614 8615 8616 8617 8618 8619 8620 7340 atoms in group subset_Layer1 group subset_Layer1 id 8621 8622 8623 8624 8625 8626 8627 8628 8629 8630 7350 atoms in group subset_Layer1 group subset_Layer1 id 8631 8632 8633 8634 8635 8636 8637 8638 8639 8640 7360 atoms in group subset_Layer1 group subset_Layer1 id 8641 8642 8643 8644 8645 8646 8647 8648 8649 8650 7370 atoms in group subset_Layer1 group subset_Layer1 id 8651 8652 8653 8654 8655 8656 8657 8658 8659 8660 7380 atoms in group subset_Layer1 group subset_Layer1 id 8661 8662 8663 8664 8665 8666 8667 8668 8669 8670 7390 atoms in group subset_Layer1 group subset_Layer1 id 8671 8672 8673 8674 8675 8676 8677 8678 8679 8680 7400 atoms in group subset_Layer1 group subset_Layer1 id 8681 8682 8683 8684 8685 8686 8687 8688 8689 8690 7410 atoms in group subset_Layer1 group subset_Layer1 id 8691 8692 8693 8694 8695 8696 8697 8698 8699 8700 7420 atoms in group subset_Layer1 group subset_Layer1 id 8701 8702 8703 8704 8705 8706 8707 8708 8709 8710 7430 atoms in group subset_Layer1 group subset_Layer1 id 8711 8712 8713 8714 8715 8716 8717 8718 8719 8720 7440 atoms in group subset_Layer1 group subset_Layer1 id 8721 8722 8723 8724 8725 8726 8727 8728 8729 8730 7450 atoms in group subset_Layer1 group subset_Layer1 id 8731 8732 8733 8734 8735 8736 8737 8738 8739 8740 7460 atoms in group subset_Layer1 group subset_Layer1 id 8741 8742 8743 8744 8745 8746 8747 8748 8749 8750 7470 atoms in group subset_Layer1 group subset_Layer1 id 8751 8752 8753 8754 8755 8756 8757 8758 8759 8760 7480 atoms in group subset_Layer1 group subset_Layer1 id 8761 8762 8763 8764 8765 8766 8767 8768 8769 8770 7490 atoms in group subset_Layer1 group subset_Layer1 id 8771 8772 8773 8774 8775 8776 8777 8778 8779 8780 7500 atoms in group subset_Layer1 group subset_Layer1 id 8781 8782 8783 8784 8785 8786 8787 8788 8789 8790 7510 atoms in group subset_Layer1 group subset_Layer1 id 8791 8792 8793 8794 8795 8796 8797 8798 8799 8800 7520 atoms in group subset_Layer1 group subset_Layer1 id 8801 8802 8803 8804 8805 8806 8807 8808 8809 8810 7530 atoms in group subset_Layer1 group subset_Layer1 id 8811 8812 8813 8814 8815 8816 8817 8818 8819 8820 7540 atoms in group subset_Layer1 group subset_Layer1 id 8821 8822 8823 8824 8825 8826 8827 8828 8829 8830 7550 atoms in group subset_Layer1 group subset_Layer1 id 8831 8832 8833 8834 8835 8836 8837 8838 8839 8840 7560 atoms in group subset_Layer1 group subset_Layer1 id 8841 8842 8843 8844 8845 8846 8847 8848 8849 8850 7570 atoms in group subset_Layer1 group subset_Layer1 id 8851 8852 8853 8854 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atoms in group subset_Layer1 group subset_Layer1 id 8951 8952 8953 8954 8955 8956 8957 8958 8959 8960 7680 atoms in group subset_Layer1 group subset_Layer1 id 8961 8962 8963 8964 8965 8966 8967 8968 8969 8970 7690 atoms in group subset_Layer1 group subset_Layer1 id 8971 8972 8973 8974 8975 8976 8977 8978 8979 8980 7700 atoms in group subset_Layer1 group subset_Layer1 id 8981 8982 8983 8984 8985 8986 8987 8988 8989 8990 7710 atoms in group subset_Layer1 group subset_Layer1 id 8991 8992 8993 8994 8995 8996 8997 8998 8999 9000 7720 atoms in group subset_Layer1 group subset_Layer1 id 9001 9002 9003 9004 9005 9006 9007 9008 9009 9010 7730 atoms in group subset_Layer1 group subset_Layer1 id 9011 9012 9013 9014 9015 9016 9017 9018 9019 9020 7740 atoms in group subset_Layer1 group subset_Layer1 id 9021 9022 9023 9024 9025 9026 9027 9028 9029 9030 7750 atoms in group subset_Layer1 group subset_Layer1 id 9031 9032 9033 9034 9035 9036 9037 9038 9039 9040 7760 atoms in group subset_Layer1 group subset_Layer1 id 9041 9042 9043 9044 9045 9046 9047 9048 9049 9050 7770 atoms in group subset_Layer1 group subset_Layer1 id 9051 9052 9053 9054 9055 9056 9057 9058 9059 9060 7780 atoms in group subset_Layer1 group subset_Layer1 id 9061 9062 9063 9064 9065 9066 9067 9068 9069 9070 7790 atoms in group subset_Layer1 group subset_Layer1 id 9071 9072 9073 9074 9075 9076 9077 9078 9079 9080 7800 atoms in group subset_Layer1 group subset_Layer1 id 9081 9082 9083 9084 9085 9086 9087 9088 9089 9090 7810 atoms in group subset_Layer1 group subset_Layer1 id 9091 9092 9093 9094 9095 9096 9097 9098 9099 9100 7820 atoms in group subset_Layer1 group subset_Layer1 id 9101 9102 9103 9104 9105 9106 9107 9108 9109 9110 7830 atoms in group subset_Layer1 group subset_Layer1 id 9111 9112 9113 9114 9115 9116 9117 9118 9119 9120 7840 atoms in group subset_Layer1 group subset_Layer1 id 9121 9122 9123 9124 9125 9126 9127 9128 9129 9130 7850 atoms in group subset_Layer1 group subset_Layer1 id 9131 9132 9133 9134 9135 9136 9137 9138 9139 9140 7860 atoms in group subset_Layer1 group subset_Layer1 id 9141 9142 9143 9144 9145 9146 9147 9148 9149 9150 7870 atoms in group subset_Layer1 group subset_Layer1 id 9151 9152 9153 9154 9155 9156 9157 9158 9159 9160 7880 atoms in group subset_Layer1 group subset_Layer1 id 9161 9162 9163 9164 9165 9166 9167 9168 9169 9170 7890 atoms in group subset_Layer1 group subset_Layer1 id 9171 9172 9173 9174 9175 9176 9177 9178 9179 9180 7900 atoms in group subset_Layer1 group subset_Layer1 id 9181 9182 9183 9184 9185 9186 9187 9188 9189 9190 7910 atoms in group subset_Layer1 group subset_Layer1 id 9191 9192 9193 9194 9195 9196 9197 9198 9199 9200 7920 atoms in group subset_Layer1 group subset_Layer1 id 9201 9202 9203 9204 9205 9206 9207 9208 9209 9210 7930 atoms in group subset_Layer1 group subset_Layer1 id 9211 9212 9213 9214 9215 9216 9217 9218 9219 9220 7940 atoms in group subset_Layer1 group subset_Layer1 id 9221 9222 9223 9224 9225 9226 9227 9228 9229 9230 7950 atoms in group subset_Layer1 group subset_Layer1 id 9231 9232 9233 9234 9235 9236 9237 9238 9239 9240 7960 atoms in group subset_Layer1 group subset_Layer1 id 9241 9242 9243 9244 9245 9246 9247 9248 9249 9250 7970 atoms in group subset_Layer1 group subset_Layer1 id 9251 9252 9253 9254 9255 9256 9257 9258 9259 9260 7980 atoms in group subset_Layer1 group subset_Layer1 id 9261 9262 9263 9264 9265 9266 9267 9268 9269 9270 7990 atoms in group subset_Layer1 group subset_Layer1 id 9271 9272 9273 9274 9275 9276 9277 9278 9279 9280 8000 atoms in group subset_Layer1 group subset_Layer1 id 9281 9282 9283 9284 9285 9286 9287 9288 9289 9290 8010 atoms in group subset_Layer1 group subset_Layer1 id 9291 9292 9293 9294 9295 9296 9297 9298 9299 9300 8020 atoms in group subset_Layer1 group subset_Layer1 id 9301 9302 9303 9304 9305 9306 9307 9308 9309 9310 8030 atoms in group subset_Layer1 group subset_Layer1 id 9311 9312 9313 9314 9315 9316 9317 9318 9319 9320 8040 atoms in group subset_Layer1 group subset_Layer1 id 9321 9322 9323 9324 9325 9326 9327 9328 9329 9330 8050 atoms in group subset_Layer1 group subset_Layer1 id 9331 9332 9333 9334 9335 9336 9337 9338 9339 9340 8060 atoms in group subset_Layer1 group subset_Layer1 id 9341 9342 9343 9344 9345 9346 9347 9348 9349 9350 8070 atoms in group subset_Layer1 group subset_Layer1 id 9351 9352 9353 9354 9355 9356 9357 9358 9359 9360 8080 atoms in group subset_Layer1 group subset_Layer1 id 9361 9362 9363 9364 9365 9366 9367 9368 9369 9370 8090 atoms in group subset_Layer1 group subset_Layer1 id 9371 9372 9373 9374 9375 9376 9377 9378 9379 9380 8100 atoms in group subset_Layer1 group subset_Layer1 id 9381 9382 9383 9384 9385 9386 9387 9388 9389 9390 8110 atoms in group subset_Layer1 group subset_Layer1 id 9391 9392 9393 9394 9395 9396 9397 9398 9399 9400 8120 atoms in group subset_Layer1 group subset_Layer1 id 9401 9402 9403 9404 9405 9406 9407 9408 9409 9410 8130 atoms in group subset_Layer1 group subset_Layer1 id 9411 9412 9413 9414 9415 9416 9417 9418 9419 9420 8140 atoms in group subset_Layer1 group subset_Layer1 id 9421 9422 9423 9424 9425 9426 9427 9428 9429 9430 8150 atoms in group subset_Layer1 group subset_Layer1 id 9431 9432 9433 9434 9435 9436 9437 9438 9439 9440 8160 atoms in group subset_Layer1 group subset_Layer1 id 9441 9442 9443 9444 9445 9446 9447 9448 9449 9450 8170 atoms in group subset_Layer1 group subset_Layer1 id 9451 9452 9453 9454 9455 9456 9457 9458 9459 9460 8180 atoms in group subset_Layer1 group subset_Layer1 id 9461 9462 9463 9464 9465 9466 9467 9468 9469 9470 8190 atoms in group subset_Layer1 group subset_Layer1 id 9471 9472 9473 9474 9475 9476 9477 9478 9479 9480 8200 atoms in group subset_Layer1 group subset_Layer1 id 9481 9482 9483 9484 9485 9486 9487 9488 9489 9490 8210 atoms in group subset_Layer1 group subset_Layer1 id 9491 9492 9493 9494 9495 9496 9497 9498 9499 9500 8220 atoms in group subset_Layer1 group subset_Layer1 id 9501 9502 9503 9504 9505 9506 9507 9508 9509 9510 8230 atoms in group subset_Layer1 group subset_Layer1 id 9511 9512 9513 9514 9515 9516 9517 9518 9519 9520 8240 atoms in group subset_Layer1 group subset_Layer1 id 9521 9522 9523 9524 9525 9526 9527 9528 9529 9530 8250 atoms in group subset_Layer1 group subset_Layer1 id 9531 9532 9533 9534 9535 9536 9537 9538 9539 9540 8260 atoms in group subset_Layer1 group subset_Layer1 id 9541 9542 9543 9544 9545 9546 9547 9548 9549 9550 8270 atoms in group subset_Layer1 group subset_Layer1 id 9551 9552 9553 9554 9555 9556 9557 9558 9559 9560 8280 atoms in group subset_Layer1 group subset_Layer1 id 9561 9562 9563 9564 9565 9566 9567 9568 9569 9570 8290 atoms in group subset_Layer1 group subset_Layer1 id 9571 9572 9573 9574 9575 9576 9577 9578 9579 9580 8300 atoms in group subset_Layer1 group subset_Layer1 id 9581 9582 9583 9584 9585 9586 9587 9588 9589 9590 8310 atoms in group subset_Layer1 group subset_Layer1 id 9591 9592 9593 9594 9595 9596 9597 9598 9599 9600 8320 atoms in group subset_Layer1 group subset_Layer1 id 9601 9602 9603 9604 9605 9606 9607 9608 9609 9610 8330 atoms in group subset_Layer1 group subset_Layer1 id 9611 9612 9613 9614 9615 9616 9617 9618 9619 9620 8340 atoms in group subset_Layer1 group subset_Layer1 id 9621 9622 9623 9624 9625 9626 9627 9628 9629 9630 8350 atoms in group subset_Layer1 group subset_Layer1 id 9631 9632 9633 9634 9635 9636 9637 9638 9639 9640 8360 atoms in group subset_Layer1 group subset_Layer1 id 9641 9642 9643 9644 9645 9646 9647 9648 9649 9650 8370 atoms in group subset_Layer1 group subset_Layer1 id 9651 9652 9653 9654 9655 9656 9657 9658 9659 9660 8380 atoms in group subset_Layer1 group subset_Layer1 id 9661 9662 9663 9664 9665 9666 9667 9668 9669 9670 8390 atoms in group subset_Layer1 group subset_Layer1 id 9671 9672 9673 9674 9675 9676 9677 9678 9679 9680 8400 atoms in group subset_Layer1 group subset_Layer1 id 9681 9682 9683 9684 9685 9686 9687 9688 9689 9690 8410 atoms in group subset_Layer1 group subset_Layer1 id 9691 9692 9693 9694 9695 9696 9697 9698 9699 9700 8420 atoms in group subset_Layer1 group subset_Layer1 id 9701 9702 9703 9704 9705 9706 9707 9708 9709 9710 8430 atoms in group subset_Layer1 group subset_Layer1 id 9711 9712 9713 9714 9715 9716 9717 9718 9719 9720 8440 atoms in group subset_Layer1 group subset_Layer1 id 9721 9722 9723 9724 9725 9726 9727 9728 9729 9730 8450 atoms in group subset_Layer1 group subset_Layer1 id 9731 9732 9733 9734 9735 9736 9737 9738 9739 9740 8460 atoms in group subset_Layer1 group subset_Layer1 id 9741 9742 9743 9744 9745 9746 9747 9748 9749 9750 8470 atoms in group subset_Layer1 group subset_Layer1 id 9751 9752 9753 9754 9755 9756 9757 9758 9759 9760 8480 atoms in group subset_Layer1 group subset_Layer1 id 9761 9762 9763 9764 9765 9766 9767 9768 9769 9770 8490 atoms in group subset_Layer1 group subset_Layer1 id 9771 9772 9773 9774 9775 9776 9777 9778 9779 9780 8500 atoms in group subset_Layer1 group subset_Layer1 id 9781 9782 9783 9784 9785 9786 9787 9788 9789 9790 8510 atoms in group subset_Layer1 group subset_Layer1 id 9791 9792 9793 9794 9795 9796 9797 9798 9799 9800 8520 atoms in group subset_Layer1 group subset_Layer1 id 9801 9802 9803 9804 9805 9806 9807 9808 9809 9810 8530 atoms in group subset_Layer1 group subset_Layer1 id 9811 9812 9813 9814 9815 9816 9817 9818 9819 9820 8540 atoms in group subset_Layer1 group subset_Layer1 id 9821 9822 9823 9824 9825 9826 9827 9828 9829 9830 8550 atoms in group subset_Layer1 group subset_Layer1 id 9831 9832 9833 9834 9835 9836 9837 9838 9839 9840 8560 atoms in group subset_Layer1 group subset_Layer1 id 9841 9842 9843 9844 9845 9846 9847 9848 9849 9850 8570 atoms in group subset_Layer1 group subset_Layer1 id 9851 9852 9853 9854 9855 9856 9857 9858 9859 9860 8580 atoms in group subset_Layer1 group subset_Layer1 id 9861 9862 9863 9864 9865 9866 9867 9868 9869 9870 8590 atoms in group subset_Layer1 group subset_Layer1 id 9871 9872 9873 9874 9875 9876 9877 9878 9879 9880 8600 atoms in group subset_Layer1 group subset_Layer1 id 9881 9882 9883 9884 9885 9886 9887 9888 9889 9890 8610 atoms in group subset_Layer1 group subset_Layer1 id 9891 9892 9893 9894 9895 9896 9897 9898 9899 9900 8620 atoms in group subset_Layer1 group subset_Layer1 id 9901 9902 9903 9904 9905 9906 9907 9908 9909 9910 8630 atoms in group subset_Layer1 group subset_Layer1 id 9911 9912 9913 9914 9915 9916 9917 9918 9919 9920 8640 atoms in group subset_Layer1 group subset_Layer1 id 9921 9922 9923 9924 9925 9926 9927 9928 9929 9930 8650 atoms in group subset_Layer1 group subset_Layer1 id 9931 9932 9933 9934 9935 9936 9937 9938 9939 9940 8660 atoms in group subset_Layer1 group subset_Layer1 id 9941 9942 9943 9944 9945 9946 9947 9948 9949 9950 8670 atoms in group subset_Layer1 group subset_Layer1 id 9951 9952 9953 9954 9955 9956 9957 9958 9959 9960 8680 atoms in group subset_Layer1 group subset_Layer1 id 9961 9962 9963 9964 9965 9966 9967 9968 9969 9970 8690 atoms in group subset_Layer1 group subset_Layer1 id 9971 9972 9973 9974 9975 9976 9977 9978 9979 9980 8700 atoms in group subset_Layer1 group subset_Layer1 id 9981 9982 9983 9984 9985 9986 9987 9988 9989 9990 8710 atoms in group subset_Layer1 group subset_Layer1 id 9991 9992 9993 9994 9995 9996 9997 9998 9999 10000 8720 atoms in group subset_Layer1 group subset_Layer1 id 10001 10002 10003 10004 10005 10006 10007 10008 10009 10010 8730 atoms in group subset_Layer1 group subset_Layer1 id 10011 10012 10013 10014 10015 10016 10017 10018 10019 10020 8740 atoms in group subset_Layer1 group subset_Layer1 id 10021 10022 10023 10024 10025 10026 10027 10028 10029 10030 8750 atoms in group subset_Layer1 group subset_Layer1 id 10031 10032 10033 10034 10035 10036 10037 10038 10039 10040 8760 atoms in group subset_Layer1 group subset_Layer1 id 10041 10042 10043 10044 10045 10046 10047 10048 10049 10050 8770 atoms in group subset_Layer1 group subset_Layer1 id 10051 10052 10053 10054 10055 10056 10057 10058 10059 10060 8780 atoms in group subset_Layer1 group subset_Layer1 id 10061 10062 10063 10064 10065 10066 10067 10068 10069 10070 8790 atoms in group subset_Layer1 group subset_Layer1 id 10071 10072 10073 10074 10075 10076 10077 10078 10079 10080 8800 atoms in group subset_Layer1 group subset_Layer1 id 10081 10082 10083 10084 10085 10086 10087 10088 10089 10090 8810 atoms in group subset_Layer1 group subset_Layer1 id 10091 10092 10093 10094 10095 10096 10097 10098 10099 10100 8820 atoms in group subset_Layer1 group subset_Layer1 id 10101 10102 10103 10104 10105 10106 10107 10108 10109 10110 8830 atoms in group subset_Layer1 group subset_Layer1 id 10111 10112 10113 10114 10115 10116 10117 10118 10119 10120 8840 atoms in group subset_Layer1 group subset_Layer1 id 10121 10122 10123 10124 10125 10126 10127 10128 10129 10130 8850 atoms in group subset_Layer1 group subset_Layer1 id 10131 10132 10133 10134 10135 10136 10137 10138 10139 10140 8860 atoms in group subset_Layer1 group subset_Layer1 id 10141 10142 10143 10144 10145 10146 10147 10148 10149 10150 8870 atoms in group subset_Layer1 group subset_Layer1 id 10151 10152 10153 10154 10155 10156 10157 10158 10159 10160 8880 atoms in group subset_Layer1 group subset_Layer1 id 10161 10162 10163 10164 10165 10166 10167 10168 10169 10170 8890 atoms in group subset_Layer1 group subset_Layer1 id 10171 10172 10173 10174 10175 10176 10177 10178 10179 10180 8900 atoms in group subset_Layer1 group subset_Layer1 id 10181 10182 10183 10184 10185 10186 10187 10188 10189 10190 8910 atoms in group subset_Layer1 group subset_Layer1 id 10191 10192 10193 10194 10195 10196 10197 10198 10199 10200 8920 atoms in group subset_Layer1 group subset_Layer1 id 10201 10202 10203 10204 10205 10206 10207 10208 10209 10210 8930 atoms in group subset_Layer1 group subset_Layer1 id 10211 10212 10213 10214 10215 10216 10217 10218 10219 10220 8940 atoms in group subset_Layer1 group subset_Layer1 id 10221 10222 10223 10224 10225 10226 10227 10228 10229 10230 8950 atoms in group subset_Layer1 group subset_Layer1 id 10231 10232 10233 10234 10235 10236 10237 10238 10239 10240 8960 atoms in group subset_Layer1 group subset_Layer1 id 10241 10242 10243 10244 10245 10246 10247 10248 10249 10250 8970 atoms in group subset_Layer1 group subset_Layer1 id 10251 10252 10253 10254 10255 10256 10257 10258 10259 10260 8980 atoms in group subset_Layer1 group subset_Layer1 id 10261 10262 10263 10264 10265 10266 10267 10268 10269 10270 8990 atoms in group subset_Layer1 group subset_Layer1 id 10271 10272 10273 10274 10275 10276 10277 10278 10279 10280 9000 atoms in group subset_Layer1 group subset_Layer1 id 10281 10282 10283 10284 10285 10286 10287 10288 10289 10290 9010 atoms in group subset_Layer1 group subset_Layer1 id 10291 10292 10293 10294 10295 10296 10297 10298 10299 10300 9020 atoms in group subset_Layer1 group subset_Layer1 id 10301 10302 10303 10304 10305 10306 10307 10308 10309 10310 9030 atoms in group subset_Layer1 group subset_Layer1 id 10311 10312 10313 10314 10315 10316 10317 10318 10319 10320 9040 atoms in group subset_Layer1 group subset_Layer1 id 10321 10322 10323 10324 10325 10326 10327 10328 10329 10330 9050 atoms in group subset_Layer1 group subset_Layer1 id 10331 10332 10333 10334 10335 10336 10337 10338 10339 10340 9060 atoms in group subset_Layer1 group subset_Layer1 id 10341 10342 10343 10344 10345 10346 10347 10348 10349 10350 9070 atoms in group subset_Layer1 group subset_Layer1 id 10351 10352 10353 10354 10355 10356 10357 10358 10359 10360 9080 atoms in group subset_Layer1 group subset_Layer1 id 10361 10362 10363 10364 10365 10366 10367 10368 10369 10370 9090 atoms in group subset_Layer1 group subset_Layer1 id 10371 10372 10373 10374 10375 10376 10377 10378 10379 10380 9100 atoms in group subset_Layer1 group subset_Layer1 id 10381 9101 atoms in group subset_Layer1 group subset_SO4 id 1924 1925 1926 1927 1929 1930 1931 1932 1934 1935 10 atoms in group subset_SO4 group subset_SO4 id 1936 1937 1939 1940 1941 1942 1944 1945 1946 1947 20 atoms in group subset_SO4 group subset_SO4 id 1949 1950 1951 1952 1954 1955 1956 1957 1959 1960 30 atoms in group subset_SO4 group subset_SO4 id 1961 1962 1964 1965 1966 1967 1969 1970 1971 1972 40 atoms in group subset_SO4 group subset_SO4 id 1974 1975 1976 1977 1979 1980 1981 1982 1984 1985 50 atoms in group subset_SO4 group subset_SO4 id 1986 1987 1989 1990 1991 1992 1994 1995 1996 1997 60 atoms in group subset_SO4 group subset_SO4 id 1999 2000 2001 2002 2004 2005 2006 2007 2009 2010 70 atoms in group subset_SO4 group subset_SO4 id 2011 2012 2014 2015 2016 2017 2019 2020 2021 2022 80 atoms in group subset_SO4 group subset_SO4 id 2024 2025 2026 2027 2029 2030 2031 2032 2034 2035 90 atoms in group subset_SO4 group subset_SO4 id 2036 2037 2039 2040 2041 2042 2044 2045 2046 2047 100 atoms in group subset_SO4 group subset_SO4 id 2049 2050 2051 2052 2054 2055 2056 2057 2059 2060 110 atoms in group subset_SO4 group subset_SO4 id 2061 2062 2064 2065 2066 2067 2069 2070 2071 2072 120 atoms in group subset_SO4 group subset_SO4 id 2074 2075 2076 2077 1923 1928 1933 1938 1943 1948 130 atoms in group subset_SO4 group subset_SO4 id 1953 1958 1963 1968 1973 1978 1983 1988 1993 1998 140 atoms in group subset_SO4 group subset_SO4 id 2003 2008 2013 2018 2023 2028 2033 2038 2043 2048 150 atoms in group subset_SO4 group subset_SO4 id 2053 2058 2063 2068 2073 155 atoms in group subset_SO4 group subset_H2O id 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 10 atoms in group subset_H2O group subset_H2O id 2108 2111 2114 2117 2120 2123 2126 2129 2132 2135 20 atoms in group subset_H2O group subset_H2O id 2138 2141 2144 2147 2150 2153 2156 2159 2162 2165 30 atoms in group subset_H2O group subset_H2O id 2168 2171 2174 2177 2180 2183 2186 2189 2192 2195 40 atoms in group subset_H2O group subset_H2O id 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 50 atoms in group subset_H2O group subset_H2O id 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 60 atoms in group subset_H2O group subset_H2O id 2258 2261 2264 2267 2270 2273 2276 2279 2282 2285 70 atoms in group subset_H2O group subset_H2O id 2288 2291 2294 2297 2300 2303 2306 2309 2312 2315 80 atoms in group subset_H2O group subset_H2O id 2318 2321 2324 2327 2330 2333 2336 2339 2342 2345 90 atoms in group subset_H2O group subset_H2O id 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 100 atoms in group subset_H2O group subset_H2O id 2378 2381 2384 2387 2390 2393 2396 2399 2402 2405 110 atoms in group subset_H2O group subset_H2O id 2408 2411 2414 2417 2420 2423 2426 2429 2432 2435 120 atoms in group subset_H2O group subset_H2O id 2438 2441 2444 2447 2450 2453 2456 2459 2462 2465 130 atoms in group subset_H2O group subset_H2O id 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 140 atoms in group subset_H2O group subset_H2O id 2498 2501 2504 2507 2510 2513 2516 2519 2522 2525 150 atoms in group subset_H2O group subset_H2O id 2528 2531 2534 2537 2540 2543 2546 2549 2552 2555 160 atoms in group subset_H2O group subset_H2O id 2558 2561 2564 2567 2570 2573 2576 2579 2582 2585 170 atoms in group subset_H2O group subset_H2O id 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 180 atoms in group subset_H2O group subset_H2O id 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 190 atoms in group subset_H2O group subset_H2O id 2648 2651 2654 2657 2660 2663 2666 2669 2672 2675 200 atoms in group subset_H2O group subset_H2O id 2678 2681 2684 2687 2690 2693 2696 2699 2702 2705 210 atoms in group subset_H2O group subset_H2O id 2708 2711 2714 2717 2720 2723 2726 2729 2732 2735 220 atoms in group subset_H2O group subset_H2O id 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 230 atoms in group subset_H2O group subset_H2O id 2768 2771 2774 2777 2780 2783 2786 2789 2792 2795 240 atoms in group subset_H2O group subset_H2O id 2798 2801 2804 2807 2810 2813 2816 2819 2822 2825 250 atoms in group subset_H2O group subset_H2O id 2828 2831 2834 2837 2840 2843 2846 2849 2852 2855 260 atoms in group subset_H2O group subset_H2O id 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 270 atoms in group subset_H2O group subset_H2O id 2888 2891 2894 2897 2900 2903 2906 2909 2912 2915 280 atoms in group subset_H2O group subset_H2O id 2918 2921 2924 2927 2930 2933 2936 2939 2942 2945 290 atoms in group subset_H2O group subset_H2O id 2948 2951 2954 2957 2960 2963 2966 2969 2972 2975 300 atoms in group subset_H2O group subset_H2O id 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 310 atoms in group subset_H2O group subset_H2O id 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 320 atoms in group subset_H2O group subset_H2O id 3038 3041 3044 3047 3050 3053 3056 3059 3062 3065 330 atoms in group subset_H2O group subset_H2O id 3068 3071 3074 3077 3080 3083 3086 3089 3092 3095 340 atoms in group subset_H2O group subset_H2O id 3098 3101 3104 3107 3110 3113 3116 3119 3122 3125 350 atoms in group subset_H2O group subset_H2O id 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 360 atoms in group subset_H2O group subset_H2O id 3158 3161 3164 3167 3170 3173 3176 3179 3182 3185 370 atoms in group subset_H2O group subset_H2O id 3188 3191 3194 3197 3200 3203 3206 3209 3212 3215 380 atoms in group subset_H2O group subset_H2O id 3218 3221 3224 3227 3230 3233 3236 3239 3242 3245 390 atoms in group subset_H2O group subset_H2O id 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 400 atoms in group subset_H2O group subset_H2O id 3278 3281 3284 3287 3290 3293 3296 3299 3302 3305 410 atoms in group subset_H2O group subset_H2O id 3308 3311 3314 3317 3320 3323 3326 3329 3332 3335 420 atoms in group subset_H2O group subset_H2O id 3338 3341 3344 3347 3350 3353 3356 3359 3362 3365 430 atoms in group subset_H2O group subset_H2O id 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 440 atoms in group subset_H2O group subset_H2O id 3398 3401 3404 3407 3410 3413 3416 3419 3422 3425 450 atoms in group subset_H2O group subset_H2O id 3428 3431 3434 3437 3440 3443 3446 3449 3452 3455 460 atoms in group subset_H2O group subset_H2O id 3458 3461 3464 3467 3470 3473 3476 3479 3482 3485 470 atoms in group subset_H2O group subset_H2O id 3488 3491 3494 3497 3500 3503 3506 3509 3512 3515 480 atoms in group subset_H2O group subset_H2O id 3518 3521 3524 3527 3530 3533 3536 3539 3542 3545 490 atoms in group subset_H2O group subset_H2O id 3548 3551 3554 3557 3560 3563 3566 3569 3572 3575 500 atoms in group subset_H2O group subset_H2O id 3578 3581 3584 3587 3590 3593 3596 3599 3602 3605 510 atoms in group subset_H2O group subset_H2O id 3608 3611 3614 3617 3620 3623 3626 3629 3632 3635 520 atoms in group subset_H2O group subset_H2O id 3638 3641 3644 3647 3650 3653 3656 3659 3662 3665 530 atoms in group subset_H2O group subset_H2O id 3668 3671 3674 3677 3680 3683 3686 3689 3692 3695 540 atoms in group subset_H2O group subset_H2O id 3698 3701 3704 3707 3710 3713 3716 3719 3722 3725 550 atoms in group subset_H2O group subset_H2O id 3728 3731 3734 3737 3740 3743 3746 3749 3752 3755 560 atoms in group subset_H2O group subset_H2O id 3758 3761 3764 3767 3770 3773 3776 3779 3782 3785 570 atoms in group subset_H2O group subset_H2O id 3788 3791 3794 3797 3800 3803 3806 3809 3812 3815 580 atoms in group subset_H2O group subset_H2O id 3818 3821 3824 3827 3830 3833 3836 3839 3842 3845 590 atoms in group subset_H2O group subset_H2O id 3848 3851 3854 3857 3860 3863 3866 3869 3872 3875 600 atoms in group subset_H2O group subset_H2O id 3878 3881 3884 3887 3890 3893 3896 3899 3902 3905 610 atoms in group subset_H2O group subset_H2O id 3908 3911 3914 3917 3920 3923 3926 3929 3932 3935 620 atoms in group subset_H2O group subset_H2O id 3938 3941 3944 3947 3950 3953 3956 3959 3962 3965 630 atoms in group subset_H2O group subset_H2O id 3968 3971 3974 3977 3980 3983 3986 3989 3992 3995 640 atoms in group subset_H2O group subset_H2O id 3998 4001 4004 4007 4010 4013 4016 4019 4022 4025 650 atoms in group subset_H2O group subset_H2O id 4028 4031 4034 4037 4040 4043 4046 4049 4052 4055 660 atoms in group subset_H2O group subset_H2O id 4058 4061 4064 4067 4070 4073 4076 4079 4082 4085 670 atoms in group subset_H2O group subset_H2O id 4088 4091 4094 4097 4100 4103 4106 4109 4112 4115 680 atoms in group subset_H2O group subset_H2O id 4118 4121 4124 4127 4130 4133 4136 4139 4142 4145 690 atoms in group subset_H2O group subset_H2O id 4148 4151 4154 4157 4160 4163 4166 4169 4172 4175 700 atoms in group subset_H2O group subset_H2O id 4178 4181 4184 4187 4190 4193 4196 4199 4202 4205 710 atoms in group subset_H2O group subset_H2O id 4208 4211 4214 4217 4220 4223 4226 4229 4232 4235 720 atoms in group subset_H2O group subset_H2O id 4238 4241 4244 4247 4250 4253 4256 4259 4262 4265 730 atoms in group subset_H2O group subset_H2O id 4268 4271 4274 4277 4280 4283 4286 4289 4292 4295 740 atoms in group subset_H2O group subset_H2O id 4298 4301 4304 4307 4310 4313 4316 4319 4322 4325 750 atoms in group subset_H2O group subset_H2O id 4328 4331 4334 4337 4340 4343 4346 4349 4352 4355 760 atoms in group subset_H2O group subset_H2O id 4358 4361 4364 4367 4370 4373 4376 4379 4382 4385 770 atoms in group subset_H2O group subset_H2O id 4388 4391 4394 4397 4400 4403 4406 4409 4412 4415 780 atoms in group subset_H2O group subset_H2O id 4418 4421 4424 4427 4430 4433 4436 4439 4442 4445 790 atoms in group subset_H2O group subset_H2O id 4448 4451 4454 4457 4460 4463 4466 4469 4472 4475 800 atoms in group subset_H2O group subset_H2O id 4478 4481 4484 4487 4490 4493 4496 4499 4502 4505 810 atoms in group subset_H2O group subset_H2O id 4508 4511 4514 4517 4520 4523 4526 4529 4532 4535 820 atoms in group subset_H2O group subset_H2O id 4538 4541 4544 4547 4550 4553 4556 4559 4562 4565 830 atoms in group subset_H2O group subset_H2O id 4568 4571 4574 4577 4580 4583 4586 4589 4592 4595 840 atoms in group subset_H2O group subset_H2O id 4598 4601 4604 4607 4610 4613 4616 4619 4622 4625 850 atoms in group subset_H2O group subset_H2O id 4628 4631 4634 4637 4640 4643 4646 4649 4652 4655 860 atoms in group subset_H2O group subset_H2O id 4658 4661 4664 4667 4670 4673 4676 4679 4682 4685 870 atoms in group subset_H2O group subset_H2O id 4688 4691 4694 4697 4700 4703 4706 4709 4712 4715 880 atoms in group subset_H2O group subset_H2O id 4718 4721 4724 4727 4730 4733 4736 4739 4742 4745 890 atoms in group subset_H2O group subset_H2O id 4748 4751 4754 4757 4760 4763 4766 4769 4772 4775 900 atoms in group subset_H2O group subset_H2O id 4778 4781 4784 4787 4790 4793 4796 4799 4802 4805 910 atoms in group subset_H2O group subset_H2O id 4808 4811 4814 4817 4820 4823 4826 4829 4832 4835 920 atoms in group subset_H2O group subset_H2O id 4838 4841 4844 4847 4850 4853 4856 4859 4862 4865 930 atoms in group subset_H2O group subset_H2O id 4868 4871 4874 4877 4880 4883 4886 4889 4892 4895 940 atoms in group subset_H2O group subset_H2O id 4898 4901 4904 4907 4910 4913 4916 4919 4922 4925 950 atoms in group subset_H2O group subset_H2O id 4928 4931 4934 4937 4940 4943 4946 4949 4952 4955 960 atoms in group subset_H2O group subset_H2O id 4958 4961 4964 4967 4970 4973 4976 4979 4982 4985 970 atoms in group subset_H2O group subset_H2O id 4988 4991 4994 4997 5000 5003 5006 5009 5012 5015 980 atoms in group subset_H2O group subset_H2O id 5018 5021 5024 5027 5030 5033 5036 5039 5042 5045 990 atoms in group subset_H2O group subset_H2O id 5048 5051 5054 5057 5060 5063 5066 5069 5072 5075 1000 atoms in group subset_H2O group subset_H2O id 5078 5081 5084 5087 5090 5093 5096 5099 5102 5105 1010 atoms in group subset_H2O group subset_H2O id 5108 5111 5114 5117 5120 5123 5126 5129 5132 5135 1020 atoms in group subset_H2O group subset_H2O id 5138 5141 5144 5147 5150 5153 5156 5159 5162 5165 1030 atoms in group subset_H2O group subset_H2O id 5168 5171 5174 5177 5180 5183 5186 5189 5192 5195 1040 atoms in group subset_H2O group subset_H2O id 5198 5201 5204 5207 5210 5213 5216 5219 5222 5225 1050 atoms in group subset_H2O group subset_H2O id 5228 5231 5234 5237 5240 5243 5246 5249 5252 5255 1060 atoms in group subset_H2O group subset_H2O id 5258 5261 5264 5267 5270 5273 5276 5279 5282 5285 1070 atoms in group subset_H2O group subset_H2O id 5288 5291 5294 5297 5300 5303 5306 5309 5312 5315 1080 atoms in group subset_H2O group subset_H2O id 5318 5321 5324 5327 5330 5333 5336 5339 5342 5345 1090 atoms in group subset_H2O group subset_H2O id 5348 5351 5354 5357 5360 5363 5366 5369 5372 5375 1100 atoms in group subset_H2O group subset_H2O id 5378 5381 5384 5387 5390 5393 5396 5399 5402 5405 1110 atoms in group subset_H2O group subset_H2O id 5408 5411 5414 5417 5420 5423 5426 5429 5432 5435 1120 atoms in group subset_H2O group subset_H2O id 5438 5441 5444 5447 5450 5453 5456 5459 5462 5465 1130 atoms in group subset_H2O group subset_H2O id 5468 5471 5474 5477 5480 5483 5486 5489 5492 5495 1140 atoms in group subset_H2O group subset_H2O id 5498 5501 5504 5507 5510 5513 5516 5519 5522 5525 1150 atoms in group subset_H2O group subset_H2O id 5528 5531 5534 5537 5540 5543 5546 5549 5552 5555 1160 atoms in group subset_H2O group subset_H2O id 5558 5561 5564 5567 5570 5573 5576 5579 5582 5585 1170 atoms in group subset_H2O group subset_H2O id 5588 5591 5594 5597 5600 5603 5606 5609 5612 5615 1180 atoms in group subset_H2O group subset_H2O id 5618 5621 5624 5627 5630 5633 5636 5639 5642 5645 1190 atoms in group subset_H2O group subset_H2O id 5648 5651 5654 5657 5660 5663 5666 5669 5672 5675 1200 atoms in group subset_H2O group subset_H2O id 5678 5681 5684 5687 5690 5693 5696 5699 5702 5705 1210 atoms in group subset_H2O group subset_H2O id 5708 5711 5714 5717 5720 5723 5726 5729 5732 5735 1220 atoms in group subset_H2O group subset_H2O id 5738 5741 5744 5747 5750 5753 5756 5759 5762 5765 1230 atoms in group subset_H2O group subset_H2O id 5768 5771 5774 5777 5780 5783 5786 5789 5792 5795 1240 atoms in group subset_H2O group subset_H2O id 5798 5801 5804 5807 5810 5813 5816 5819 5822 5825 1250 atoms in group subset_H2O group subset_H2O id 5828 5831 5834 5837 5840 5843 5846 5849 5852 5855 1260 atoms in group subset_H2O group subset_H2O id 5858 5861 5864 5867 5870 5873 5876 5879 5882 5885 1270 atoms in group subset_H2O group subset_H2O id 5888 5891 5894 5897 5900 5903 5906 5909 5912 5915 1280 atoms in group subset_H2O group subset_H2O id 5918 5921 5924 5927 5930 5933 5936 5939 5942 5945 1290 atoms in group subset_H2O group subset_H2O id 5948 5951 5954 5957 5960 5963 5966 5969 5972 5975 1300 atoms in group subset_H2O group subset_H2O id 5978 5981 5984 5987 5990 5993 5996 5999 6002 6005 1310 atoms in group subset_H2O group subset_H2O id 6008 6011 6014 6017 6020 6023 6026 6029 6032 6035 1320 atoms in group subset_H2O group subset_H2O id 6038 6041 6044 6047 6050 6053 6056 6059 6062 6065 1330 atoms in group subset_H2O group subset_H2O id 6068 6071 6074 6077 6080 6083 6086 6089 6092 6095 1340 atoms in group subset_H2O group subset_H2O id 6098 6101 6104 6107 6110 6113 6116 6119 6122 6125 1350 atoms in group subset_H2O group subset_H2O id 6128 6131 6134 6137 6140 6143 6146 6149 6152 6155 1360 atoms in group subset_H2O group subset_H2O id 6158 6161 6164 6167 6170 6173 6176 6179 6182 6185 1370 atoms in group subset_H2O group subset_H2O id 6188 6191 6194 6197 6200 6203 6206 6209 6212 6215 1380 atoms in group subset_H2O group subset_H2O id 6218 6221 6224 6227 6230 6233 6236 6239 6242 6245 1390 atoms in group subset_H2O group subset_H2O id 6248 6251 6254 6257 6260 6263 6266 6269 6272 6275 1400 atoms in group subset_H2O group subset_H2O id 6278 6281 6284 6287 6290 6293 6296 6299 6302 6305 1410 atoms in group subset_H2O group subset_H2O id 6308 6311 6314 6317 6320 6323 6326 6329 6332 6335 1420 atoms in group subset_H2O group subset_H2O id 6338 6341 6344 6347 6350 6353 6356 6359 6362 6365 1430 atoms in group subset_H2O group subset_H2O id 6368 6371 6374 6377 6380 6383 6386 6389 6392 6395 1440 atoms in group subset_H2O group subset_H2O id 6398 6401 6404 6407 6410 6413 6416 6419 6422 6425 1450 atoms in group subset_H2O group subset_H2O id 6428 6431 6434 6437 6440 6443 6446 6449 6452 6455 1460 atoms in group subset_H2O group subset_H2O id 6458 6461 6464 6467 6470 6473 6476 6479 6482 6485 1470 atoms in group subset_H2O group subset_H2O id 6488 6491 6494 6497 6500 6503 6506 6509 6512 6515 1480 atoms in group subset_H2O group subset_H2O id 6518 6521 6524 6527 6530 6533 6536 6539 6542 6545 1490 atoms in group subset_H2O group subset_H2O id 6548 6551 6554 6557 6560 6563 6566 6569 6572 6575 1500 atoms in group subset_H2O group subset_H2O id 6578 6581 6584 6587 6590 6593 6596 6599 6602 6605 1510 atoms in group subset_H2O group subset_H2O id 6608 6611 6614 6617 6620 6623 6626 6629 6632 6635 1520 atoms in group subset_H2O group subset_H2O id 6638 6641 6644 6647 6650 6653 6656 6659 6662 6665 1530 atoms in group subset_H2O group subset_H2O id 6668 6671 6674 6677 6680 6683 6686 6689 6692 6695 1540 atoms in group subset_H2O group subset_H2O id 6698 6701 6704 6707 6710 6713 6716 6719 6722 6725 1550 atoms in group subset_H2O group subset_H2O id 6728 6731 6734 6737 6740 6743 6746 6749 6752 6755 1560 atoms in group subset_H2O group subset_H2O id 6758 6761 6764 6767 6770 6773 6776 6779 6782 6785 1570 atoms in group subset_H2O group subset_H2O id 6788 6791 6794 6797 6800 6803 6806 6809 6812 6815 1580 atoms in group subset_H2O group subset_H2O id 6818 6821 6824 6827 6830 6833 6836 6839 6842 6845 1590 atoms in group subset_H2O group subset_H2O id 6848 6851 6854 6857 6860 6863 6866 6869 6872 6875 1600 atoms in group subset_H2O group subset_H2O id 6878 6881 6884 6887 6890 6893 6896 6899 6902 6905 1610 atoms in group subset_H2O group subset_H2O id 6908 6911 6914 6917 6920 6923 6926 6929 6932 6935 1620 atoms in group subset_H2O group subset_H2O id 6938 6941 6944 6947 6950 6953 6956 6959 6962 6965 1630 atoms in group subset_H2O group subset_H2O id 6968 6971 6974 6977 6980 6983 6986 6989 6992 6995 1640 atoms in group subset_H2O group subset_H2O id 6998 7001 7004 7007 7010 7013 7016 7019 7022 7025 1650 atoms in group subset_H2O group subset_H2O id 7028 7031 7034 7037 7040 7043 7046 7049 7052 7055 1660 atoms in group subset_H2O group subset_H2O id 7058 7061 7064 7067 7070 7073 7076 7079 7082 7085 1670 atoms in group subset_H2O group subset_H2O id 7088 7091 7094 7097 7100 7103 7106 7109 7112 7115 1680 atoms in group subset_H2O group subset_H2O id 7118 7121 7124 7127 7130 7133 7136 7139 7142 7145 1690 atoms in group subset_H2O group subset_H2O id 7148 7151 7154 7157 7160 7163 7166 7169 7172 7175 1700 atoms in group subset_H2O group subset_H2O id 7178 7181 7184 7187 7190 7193 7196 7199 7202 7205 1710 atoms in group subset_H2O group subset_H2O id 7208 7211 7214 7217 7220 7223 7226 7229 7232 7235 1720 atoms in group subset_H2O group subset_H2O id 7238 7241 7244 7247 7250 7253 7256 7259 7262 7265 1730 atoms in group subset_H2O group subset_H2O id 7268 7271 7274 7277 7280 7283 7286 7289 7292 7295 1740 atoms in group subset_H2O group subset_H2O id 7298 7301 7304 7307 7310 7313 7316 7319 7322 7325 1750 atoms in group subset_H2O group subset_H2O id 7328 7331 7334 7337 7340 7343 7346 7349 7352 7355 1760 atoms in group subset_H2O group subset_H2O id 7358 7361 7364 7367 7370 7373 7376 7379 7382 7385 1770 atoms in group subset_H2O group subset_H2O id 7388 7391 7394 7397 7400 7403 7406 7409 7412 7415 1780 atoms in group subset_H2O group subset_H2O id 7418 7421 7424 7427 7430 7433 7436 7439 7442 7445 1790 atoms in group subset_H2O group subset_H2O id 7448 7451 7454 7457 7460 7463 7466 7469 7472 7475 1800 atoms in group subset_H2O group subset_H2O id 7478 7481 7484 7487 7490 7493 7496 7499 7502 7505 1810 atoms in group subset_H2O group subset_H2O id 7508 7511 7514 7517 7520 7523 7526 7529 7532 7535 1820 atoms in group subset_H2O group subset_H2O id 7538 7541 7544 7547 7550 7553 7556 7559 7562 7565 1830 atoms in group subset_H2O group subset_H2O id 7568 7571 7574 7577 7580 7583 7586 7589 7592 7595 1840 atoms in group subset_H2O group subset_H2O id 7598 7601 7604 7607 7610 7613 7616 7619 7622 7625 1850 atoms in group subset_H2O group subset_H2O id 7628 7631 7634 7637 7640 7643 7646 7649 7652 7655 1860 atoms in group subset_H2O group subset_H2O id 7658 7661 7664 7667 7670 7673 7676 7679 7682 7685 1870 atoms in group subset_H2O group subset_H2O id 7688 7691 7694 7697 7700 7703 7706 7709 7712 7715 1880 atoms in group subset_H2O group subset_H2O id 7718 7721 7724 7727 7730 7733 7736 7739 7742 7745 1890 atoms in group subset_H2O group subset_H2O id 7748 7751 7754 7757 7760 7763 7766 7769 7772 7775 1900 atoms in group subset_H2O group subset_H2O id 7778 7781 7784 7787 7790 7793 7796 7799 7802 7805 1910 atoms in group subset_H2O group subset_H2O id 7808 7811 7814 7817 7820 7823 7826 7829 7832 7835 1920 atoms in group subset_H2O group subset_H2O id 7838 7841 7844 7847 7850 7853 7856 7859 7862 7865 1930 atoms in group subset_H2O group subset_H2O id 7868 7871 7874 7877 7880 7883 7886 7889 7892 7895 1940 atoms in group subset_H2O group subset_H2O id 7898 7901 7904 7907 7910 7913 7916 7919 7922 7925 1950 atoms in group subset_H2O group subset_H2O id 7928 7931 7934 7937 7940 7943 7946 7949 7952 7955 1960 atoms in group subset_H2O group subset_H2O id 7958 7961 7964 7967 7970 7973 7976 7979 7982 7985 1970 atoms in group subset_H2O group subset_H2O id 7988 7991 7994 7997 8000 8003 8006 8009 8012 8015 1980 atoms in group subset_H2O group subset_H2O id 8018 8021 8024 8027 8030 8033 8036 8039 8042 8045 1990 atoms in group subset_H2O group subset_H2O id 8048 8051 8054 8057 8060 8063 8066 8069 8072 8075 2000 atoms in group subset_H2O group subset_H2O id 8078 8081 8084 8087 8090 8093 8096 8099 8102 8105 2010 atoms in group subset_H2O group subset_H2O id 8108 8111 8114 8117 8120 8123 8126 8129 8132 8135 2020 atoms in group subset_H2O group subset_H2O id 8138 8141 8144 8147 8150 8153 8156 8159 8162 8165 2030 atoms in group subset_H2O group subset_H2O id 8168 8171 8174 8177 8180 8183 8186 8189 8192 8195 2040 atoms in group subset_H2O group subset_H2O id 8198 8201 8204 8207 8210 8213 8216 8219 8222 8225 2050 atoms in group subset_H2O group subset_H2O id 8228 8231 8234 8237 8240 8243 8246 8249 8252 8255 2060 atoms in group subset_H2O group subset_H2O id 8258 8261 8264 8267 8270 8273 8276 8279 8282 8285 2070 atoms in group subset_H2O group subset_H2O id 8288 8291 8294 8297 8300 8303 8306 8309 8312 8315 2080 atoms in group subset_H2O group subset_H2O id 8318 8321 8324 8327 8330 8333 8336 8339 8342 8345 2090 atoms in group subset_H2O group subset_H2O id 8348 8351 8354 8357 8360 8363 8366 8369 8372 8375 2100 atoms in group subset_H2O group subset_H2O id 8378 8381 8384 8387 8390 8393 8396 8399 8402 8405 2110 atoms in group subset_H2O group subset_H2O id 8408 8411 8414 8417 8420 8423 8426 8429 8432 8435 2120 atoms in group subset_H2O group subset_H2O id 8438 8441 8444 8447 8450 8453 8456 8459 8462 8465 2130 atoms in group subset_H2O group subset_H2O id 8468 8471 8474 8477 8480 8483 8486 8489 8492 8495 2140 atoms in group subset_H2O group subset_H2O id 8498 8501 8504 8507 8510 8513 8516 8519 8522 8525 2150 atoms in group subset_H2O group subset_H2O id 8528 8531 8534 8537 8540 8543 8546 8549 8552 8555 2160 atoms in group subset_H2O group subset_H2O id 8558 8561 8564 8567 8570 8573 8576 8579 8582 8585 2170 atoms in group subset_H2O group subset_H2O id 8588 8591 8594 8597 8600 8603 8606 8609 8612 8615 2180 atoms in group subset_H2O group subset_H2O id 8618 8621 8624 8627 8630 8633 8636 8639 8642 8645 2190 atoms in group subset_H2O group subset_H2O id 8648 8651 8654 8657 8660 8663 8666 8669 8672 8675 2200 atoms in group subset_H2O group subset_H2O id 8678 8681 8684 8687 8690 8693 8696 8699 8702 8705 2210 atoms in group subset_H2O group subset_H2O id 8708 8711 8714 8717 8720 8723 8726 8729 8732 8735 2220 atoms in group subset_H2O group subset_H2O id 8738 8741 8744 8747 8750 8753 8756 8759 8762 8765 2230 atoms in group subset_H2O group subset_H2O id 8768 8771 8774 8777 8780 8783 8786 8789 8792 8795 2240 atoms in group subset_H2O group subset_H2O id 8798 8801 8804 8807 8810 8813 8816 8819 8822 8825 2250 atoms in group subset_H2O group subset_H2O id 8828 8831 8834 8837 8840 8843 8846 8849 8852 8855 2260 atoms in group subset_H2O group subset_H2O id 8858 8861 8864 8867 8870 8873 8876 8879 8882 8885 2270 atoms in group subset_H2O group subset_H2O id 8888 8891 8894 8897 8900 8903 8906 8909 8912 8915 2280 atoms in group subset_H2O group subset_H2O id 8918 8921 8924 8927 8930 8933 8936 8939 8942 8945 2290 atoms in group subset_H2O group subset_H2O id 8948 8951 8954 8957 8960 8963 8966 8969 8972 8975 2300 atoms in group subset_H2O group subset_H2O id 8978 8981 8984 8987 8990 8993 8996 8999 9002 9005 2310 atoms in group subset_H2O group subset_H2O id 9008 9011 9014 9017 9020 9023 9026 9029 9032 9035 2320 atoms in group subset_H2O group subset_H2O id 9038 9041 9044 9047 9050 9053 9056 9059 9062 9065 2330 atoms in group subset_H2O group subset_H2O id 9068 9071 9074 9077 9080 9083 9086 9089 9092 9095 2340 atoms in group subset_H2O group subset_H2O id 9098 9101 9104 9107 9110 9113 9116 9119 9122 9125 2350 atoms in group subset_H2O group subset_H2O id 9128 9131 9134 9137 9140 9143 9146 9149 9152 9155 2360 atoms in group subset_H2O group subset_H2O id 9158 9161 9164 9167 9170 9173 9176 9179 9182 9185 2370 atoms in group subset_H2O group subset_H2O id 9188 9191 9194 9197 9200 9203 9206 9209 9212 9215 2380 atoms in group subset_H2O group subset_H2O id 9218 9221 9224 9227 9230 9233 9236 9239 9242 9245 2390 atoms in group subset_H2O group subset_H2O id 9248 9251 9254 9257 9260 9263 9266 9269 9272 9275 2400 atoms in group subset_H2O group subset_H2O id 9278 9281 9284 9287 9290 9293 9296 9299 9302 9305 2410 atoms in group subset_H2O group subset_H2O id 9308 9311 9314 9317 9320 9323 9326 9329 9332 9335 2420 atoms in group subset_H2O group subset_H2O id 9338 9341 9344 9347 9350 9353 9356 9359 9362 9365 2430 atoms in group subset_H2O group subset_H2O id 9368 9371 9374 9377 9380 9383 9386 9389 9392 9395 2440 atoms in group subset_H2O group subset_H2O id 9398 9401 9404 9407 9410 9413 9416 9419 9422 9425 2450 atoms in group subset_H2O group subset_H2O id 9428 9431 9434 9437 9440 9443 9446 9449 9452 9455 2460 atoms in group subset_H2O group subset_H2O id 9458 9461 9464 9467 9470 9473 9476 9479 9482 9485 2470 atoms in group subset_H2O group subset_H2O id 9488 9491 9494 9497 9500 9503 9506 9509 9512 9515 2480 atoms in group subset_H2O group subset_H2O id 9518 9521 9524 9527 9530 9533 9536 9539 9542 9545 2490 atoms in group subset_H2O group subset_H2O id 9548 9551 9554 9557 9560 9563 9566 9569 9572 9575 2500 atoms in group subset_H2O group subset_H2O id 9578 9581 9584 9587 9590 9593 9596 9599 9602 9605 2510 atoms in group subset_H2O group subset_H2O id 9608 9611 9614 9617 9620 9623 9626 9629 9632 9635 2520 atoms in group subset_H2O group subset_H2O id 9638 9641 9644 9647 9650 9653 9656 9659 9662 9665 2530 atoms in group subset_H2O group subset_H2O id 9668 9671 9674 9677 9680 9683 9686 9689 9692 9695 2540 atoms in group subset_H2O group subset_H2O id 9698 9701 9704 9707 9710 9713 9716 9719 9722 9725 2550 atoms in group subset_H2O group subset_H2O id 9728 9731 9734 9737 9740 9743 9746 9749 9752 9755 2560 atoms in group subset_H2O group subset_H2O id 9758 9761 9764 9767 9770 9773 9776 9779 9782 9785 2570 atoms in group subset_H2O group subset_H2O id 9788 9791 9794 9797 9800 9803 9806 9809 9812 9815 2580 atoms in group subset_H2O group subset_H2O id 9818 9821 9824 9827 9830 9833 9836 9839 9842 9845 2590 atoms in group subset_H2O group subset_H2O id 9848 9851 9854 9857 9860 9863 9866 9869 9872 9875 2600 atoms in group subset_H2O group subset_H2O id 9878 9881 9884 9887 9890 9893 9896 9899 9902 9905 2610 atoms in group subset_H2O group subset_H2O id 9908 9911 9914 9917 9920 9923 9926 9929 9932 9935 2620 atoms in group subset_H2O group subset_H2O id 9938 9941 9944 9947 9950 9953 9956 9959 9962 9965 2630 atoms in group subset_H2O group subset_H2O id 9968 9971 9974 9977 9980 9983 9986 9989 9992 9995 2640 atoms in group subset_H2O group subset_H2O id 9998 10001 10004 10007 10010 10013 10016 10019 10022 10025 2650 atoms in group subset_H2O group subset_H2O id 10028 10031 10034 10037 10040 10043 10046 10049 10052 10055 2660 atoms in group subset_H2O group subset_H2O id 10058 10061 10064 10067 10070 10073 10076 10079 10082 10085 2670 atoms in group subset_H2O group subset_H2O id 10088 10091 10094 10097 10100 10103 10106 10109 10112 10115 2680 atoms in group subset_H2O group subset_H2O id 10118 10121 10124 10127 10130 10133 10136 10139 10142 10145 2690 atoms in group subset_H2O group subset_H2O id 10148 10151 10154 10157 10160 10163 10166 10169 10172 10175 2700 atoms in group subset_H2O group subset_H2O id 10178 10181 10184 10187 10190 10193 10196 10199 10202 10205 2710 atoms in group subset_H2O group subset_H2O id 10208 10211 10214 10217 10220 10223 10226 10229 10232 10235 2720 atoms in group subset_H2O group subset_H2O id 10238 10241 10244 10247 10250 10253 10256 10259 10262 10265 2730 atoms in group subset_H2O group subset_H2O id 10268 10271 10274 10277 10280 10283 10286 10289 10292 10295 2740 atoms in group subset_H2O group subset_H2O id 10298 10301 10304 10307 10310 10313 10316 10319 10322 10325 2750 atoms in group subset_H2O group subset_H2O id 10328 10331 10334 10337 10340 10343 10346 10349 10352 10355 2760 atoms in group subset_H2O group subset_H2O id 10358 10361 10364 10367 10370 10373 10376 10379 2079 2080 2770 atoms in group subset_H2O group subset_H2O id 2082 2083 2085 2086 2088 2089 2091 2092 2094 2095 2780 atoms in group subset_H2O group subset_H2O id 2097 2098 2100 2101 2103 2104 2106 2107 2109 2110 2790 atoms in group subset_H2O group subset_H2O id 2112 2113 2115 2116 2118 2119 2121 2122 2124 2125 2800 atoms in group subset_H2O group subset_H2O id 2127 2128 2130 2131 2133 2134 2136 2137 2139 2140 2810 atoms in group subset_H2O group subset_H2O id 2142 2143 2145 2146 2148 2149 2151 2152 2154 2155 2820 atoms in group subset_H2O group subset_H2O id 2157 2158 2160 2161 2163 2164 2166 2167 2169 2170 2830 atoms in group subset_H2O group subset_H2O id 2172 2173 2175 2176 2178 2179 2181 2182 2184 2185 2840 atoms in group subset_H2O group subset_H2O id 2187 2188 2190 2191 2193 2194 2196 2197 2199 2200 2850 atoms in group subset_H2O group subset_H2O id 2202 2203 2205 2206 2208 2209 2211 2212 2214 2215 2860 atoms in group subset_H2O group subset_H2O id 2217 2218 2220 2221 2223 2224 2226 2227 2229 2230 2870 atoms in group subset_H2O group subset_H2O id 2232 2233 2235 2236 2238 2239 2241 2242 2244 2245 2880 atoms in group subset_H2O group subset_H2O id 2247 2248 2250 2251 2253 2254 2256 2257 2259 2260 2890 atoms in group subset_H2O group subset_H2O id 2262 2263 2265 2266 2268 2269 2271 2272 2274 2275 2900 atoms in group subset_H2O group subset_H2O id 2277 2278 2280 2281 2283 2284 2286 2287 2289 2290 2910 atoms in group subset_H2O group subset_H2O id 2292 2293 2295 2296 2298 2299 2301 2302 2304 2305 2920 atoms in group subset_H2O group subset_H2O id 2307 2308 2310 2311 2313 2314 2316 2317 2319 2320 2930 atoms in group subset_H2O group subset_H2O id 2322 2323 2325 2326 2328 2329 2331 2332 2334 2335 2940 atoms in group subset_H2O group subset_H2O id 2337 2338 2340 2341 2343 2344 2346 2347 2349 2350 2950 atoms in group subset_H2O group subset_H2O id 2352 2353 2355 2356 2358 2359 2361 2362 2364 2365 2960 atoms in group subset_H2O group subset_H2O id 2367 2368 2370 2371 2373 2374 2376 2377 2379 2380 2970 atoms in group subset_H2O group subset_H2O id 2382 2383 2385 2386 2388 2389 2391 2392 2394 2395 2980 atoms in group subset_H2O group subset_H2O id 2397 2398 2400 2401 2403 2404 2406 2407 2409 2410 2990 atoms in group subset_H2O group subset_H2O id 2412 2413 2415 2416 2418 2419 2421 2422 2424 2425 3000 atoms in group subset_H2O group subset_H2O id 2427 2428 2430 2431 2433 2434 2436 2437 2439 2440 3010 atoms in group subset_H2O group subset_H2O id 2442 2443 2445 2446 2448 2449 2451 2452 2454 2455 3020 atoms in group subset_H2O group subset_H2O id 2457 2458 2460 2461 2463 2464 2466 2467 2469 2470 3030 atoms in group subset_H2O group subset_H2O id 2472 2473 2475 2476 2478 2479 2481 2482 2484 2485 3040 atoms in group subset_H2O group subset_H2O id 2487 2488 2490 2491 2493 2494 2496 2497 2499 2500 3050 atoms in group subset_H2O group subset_H2O id 2502 2503 2505 2506 2508 2509 2511 2512 2514 2515 3060 atoms in group subset_H2O group subset_H2O id 2517 2518 2520 2521 2523 2524 2526 2527 2529 2530 3070 atoms in group subset_H2O group subset_H2O id 2532 2533 2535 2536 2538 2539 2541 2542 2544 2545 3080 atoms in group subset_H2O group subset_H2O id 2547 2548 2550 2551 2553 2554 2556 2557 2559 2560 3090 atoms in group subset_H2O group subset_H2O id 2562 2563 2565 2566 2568 2569 2571 2572 2574 2575 3100 atoms in group subset_H2O group subset_H2O id 2577 2578 2580 2581 2583 2584 2586 2587 2589 2590 3110 atoms in group subset_H2O group subset_H2O id 2592 2593 2595 2596 2598 2599 2601 2602 2604 2605 3120 atoms in group subset_H2O group subset_H2O id 2607 2608 2610 2611 2613 2614 2616 2617 2619 2620 3130 atoms in group subset_H2O group subset_H2O id 2622 2623 2625 2626 2628 2629 2631 2632 2634 2635 3140 atoms in group subset_H2O group subset_H2O id 2637 2638 2640 2641 2643 2644 2646 2647 2649 2650 3150 atoms in group subset_H2O group subset_H2O id 2652 2653 2655 2656 2658 2659 2661 2662 2664 2665 3160 atoms in group subset_H2O group subset_H2O id 2667 2668 2670 2671 2673 2674 2676 2677 2679 2680 3170 atoms in group subset_H2O group subset_H2O id 2682 2683 2685 2686 2688 2689 2691 2692 2694 2695 3180 atoms in group subset_H2O group subset_H2O id 2697 2698 2700 2701 2703 2704 2706 2707 2709 2710 3190 atoms in group subset_H2O group subset_H2O id 2712 2713 2715 2716 2718 2719 2721 2722 2724 2725 3200 atoms in group subset_H2O group subset_H2O id 2727 2728 2730 2731 2733 2734 2736 2737 2739 2740 3210 atoms in group subset_H2O group subset_H2O id 2742 2743 2745 2746 2748 2749 2751 2752 2754 2755 3220 atoms in group subset_H2O group subset_H2O id 2757 2758 2760 2761 2763 2764 2766 2767 2769 2770 3230 atoms in group subset_H2O group subset_H2O id 2772 2773 2775 2776 2778 2779 2781 2782 2784 2785 3240 atoms in group subset_H2O group subset_H2O id 2787 2788 2790 2791 2793 2794 2796 2797 2799 2800 3250 atoms in group subset_H2O group subset_H2O id 2802 2803 2805 2806 2808 2809 2811 2812 2814 2815 3260 atoms in group subset_H2O group subset_H2O id 2817 2818 2820 2821 2823 2824 2826 2827 2829 2830 3270 atoms in group subset_H2O group subset_H2O id 2832 2833 2835 2836 2838 2839 2841 2842 2844 2845 3280 atoms in group subset_H2O group subset_H2O id 2847 2848 2850 2851 2853 2854 2856 2857 2859 2860 3290 atoms in group subset_H2O group subset_H2O id 2862 2863 2865 2866 2868 2869 2871 2872 2874 2875 3300 atoms in group subset_H2O group subset_H2O id 2877 2878 2880 2881 2883 2884 2886 2887 2889 2890 3310 atoms in group subset_H2O group subset_H2O id 2892 2893 2895 2896 2898 2899 2901 2902 2904 2905 3320 atoms in group subset_H2O group subset_H2O id 2907 2908 2910 2911 2913 2914 2916 2917 2919 2920 3330 atoms in group subset_H2O group subset_H2O id 2922 2923 2925 2926 2928 2929 2931 2932 2934 2935 3340 atoms in group subset_H2O group subset_H2O id 2937 2938 2940 2941 2943 2944 2946 2947 2949 2950 3350 atoms in group subset_H2O group subset_H2O id 2952 2953 2955 2956 2958 2959 2961 2962 2964 2965 3360 atoms in group subset_H2O group subset_H2O id 2967 2968 2970 2971 2973 2974 2976 2977 2979 2980 3370 atoms in group subset_H2O group subset_H2O id 2982 2983 2985 2986 2988 2989 2991 2992 2994 2995 3380 atoms in group subset_H2O group subset_H2O id 2997 2998 3000 3001 3003 3004 3006 3007 3009 3010 3390 atoms in group subset_H2O group subset_H2O id 3012 3013 3015 3016 3018 3019 3021 3022 3024 3025 3400 atoms in group subset_H2O group subset_H2O id 3027 3028 3030 3031 3033 3034 3036 3037 3039 3040 3410 atoms in group subset_H2O group subset_H2O id 3042 3043 3045 3046 3048 3049 3051 3052 3054 3055 3420 atoms in group subset_H2O group subset_H2O id 3057 3058 3060 3061 3063 3064 3066 3067 3069 3070 3430 atoms in group subset_H2O group subset_H2O id 3072 3073 3075 3076 3078 3079 3081 3082 3084 3085 3440 atoms in group subset_H2O group subset_H2O id 3087 3088 3090 3091 3093 3094 3096 3097 3099 3100 3450 atoms in group subset_H2O group subset_H2O id 3102 3103 3105 3106 3108 3109 3111 3112 3114 3115 3460 atoms in group subset_H2O group subset_H2O id 3117 3118 3120 3121 3123 3124 3126 3127 3129 3130 3470 atoms in group subset_H2O group subset_H2O id 3132 3133 3135 3136 3138 3139 3141 3142 3144 3145 3480 atoms in group subset_H2O group subset_H2O id 3147 3148 3150 3151 3153 3154 3156 3157 3159 3160 3490 atoms in group subset_H2O group subset_H2O id 3162 3163 3165 3166 3168 3169 3171 3172 3174 3175 3500 atoms in group subset_H2O group subset_H2O id 3177 3178 3180 3181 3183 3184 3186 3187 3189 3190 3510 atoms in group subset_H2O group subset_H2O id 3192 3193 3195 3196 3198 3199 3201 3202 3204 3205 3520 atoms in group subset_H2O group subset_H2O id 3207 3208 3210 3211 3213 3214 3216 3217 3219 3220 3530 atoms in group subset_H2O group subset_H2O id 3222 3223 3225 3226 3228 3229 3231 3232 3234 3235 3540 atoms in group subset_H2O group subset_H2O id 3237 3238 3240 3241 3243 3244 3246 3247 3249 3250 3550 atoms in group subset_H2O group subset_H2O id 3252 3253 3255 3256 3258 3259 3261 3262 3264 3265 3560 atoms in group subset_H2O group subset_H2O id 3267 3268 3270 3271 3273 3274 3276 3277 3279 3280 3570 atoms in group subset_H2O group subset_H2O id 3282 3283 3285 3286 3288 3289 3291 3292 3294 3295 3580 atoms in group subset_H2O group subset_H2O id 3297 3298 3300 3301 3303 3304 3306 3307 3309 3310 3590 atoms in group subset_H2O group subset_H2O id 3312 3313 3315 3316 3318 3319 3321 3322 3324 3325 3600 atoms in group subset_H2O group subset_H2O id 3327 3328 3330 3331 3333 3334 3336 3337 3339 3340 3610 atoms in group subset_H2O group subset_H2O id 3342 3343 3345 3346 3348 3349 3351 3352 3354 3355 3620 atoms in group subset_H2O group subset_H2O id 3357 3358 3360 3361 3363 3364 3366 3367 3369 3370 3630 atoms in group subset_H2O group subset_H2O id 3372 3373 3375 3376 3378 3379 3381 3382 3384 3385 3640 atoms in group subset_H2O group subset_H2O id 3387 3388 3390 3391 3393 3394 3396 3397 3399 3400 3650 atoms in group subset_H2O group subset_H2O id 3402 3403 3405 3406 3408 3409 3411 3412 3414 3415 3660 atoms in group subset_H2O group subset_H2O id 3417 3418 3420 3421 3423 3424 3426 3427 3429 3430 3670 atoms in group subset_H2O group subset_H2O id 3432 3433 3435 3436 3438 3439 3441 3442 3444 3445 3680 atoms in group subset_H2O group subset_H2O id 3447 3448 3450 3451 3453 3454 3456 3457 3459 3460 3690 atoms in group subset_H2O group subset_H2O id 3462 3463 3465 3466 3468 3469 3471 3472 3474 3475 3700 atoms in group subset_H2O group subset_H2O id 3477 3478 3480 3481 3483 3484 3486 3487 3489 3490 3710 atoms in group subset_H2O group subset_H2O id 3492 3493 3495 3496 3498 3499 3501 3502 3504 3505 3720 atoms in group subset_H2O group subset_H2O id 3507 3508 3510 3511 3513 3514 3516 3517 3519 3520 3730 atoms in group subset_H2O group subset_H2O id 3522 3523 3525 3526 3528 3529 3531 3532 3534 3535 3740 atoms in group subset_H2O group subset_H2O id 3537 3538 3540 3541 3543 3544 3546 3547 3549 3550 3750 atoms in group subset_H2O group subset_H2O id 3552 3553 3555 3556 3558 3559 3561 3562 3564 3565 3760 atoms in group subset_H2O group subset_H2O id 3567 3568 3570 3571 3573 3574 3576 3577 3579 3580 3770 atoms in group subset_H2O group subset_H2O id 3582 3583 3585 3586 3588 3589 3591 3592 3594 3595 3780 atoms in group subset_H2O group subset_H2O id 3597 3598 3600 3601 3603 3604 3606 3607 3609 3610 3790 atoms in group subset_H2O group subset_H2O id 3612 3613 3615 3616 3618 3619 3621 3622 3624 3625 3800 atoms in group subset_H2O group subset_H2O id 3627 3628 3630 3631 3633 3634 3636 3637 3639 3640 3810 atoms in group subset_H2O group subset_H2O id 3642 3643 3645 3646 3648 3649 3651 3652 3654 3655 3820 atoms in group subset_H2O group subset_H2O id 3657 3658 3660 3661 3663 3664 3666 3667 3669 3670 3830 atoms in group subset_H2O group subset_H2O id 3672 3673 3675 3676 3678 3679 3681 3682 3684 3685 3840 atoms in group subset_H2O group subset_H2O id 3687 3688 3690 3691 3693 3694 3696 3697 3699 3700 3850 atoms in group subset_H2O group subset_H2O id 3702 3703 3705 3706 3708 3709 3711 3712 3714 3715 3860 atoms in group subset_H2O group subset_H2O id 3717 3718 3720 3721 3723 3724 3726 3727 3729 3730 3870 atoms in group subset_H2O group subset_H2O id 3732 3733 3735 3736 3738 3739 3741 3742 3744 3745 3880 atoms in group subset_H2O group subset_H2O id 3747 3748 3750 3751 3753 3754 3756 3757 3759 3760 3890 atoms in group subset_H2O group subset_H2O id 3762 3763 3765 3766 3768 3769 3771 3772 3774 3775 3900 atoms in group subset_H2O group subset_H2O id 3777 3778 3780 3781 3783 3784 3786 3787 3789 3790 3910 atoms in group subset_H2O group subset_H2O id 3792 3793 3795 3796 3798 3799 3801 3802 3804 3805 3920 atoms in group subset_H2O group subset_H2O id 3807 3808 3810 3811 3813 3814 3816 3817 3819 3820 3930 atoms in group subset_H2O group subset_H2O id 3822 3823 3825 3826 3828 3829 3831 3832 3834 3835 3940 atoms in group subset_H2O group subset_H2O id 3837 3838 3840 3841 3843 3844 3846 3847 3849 3850 3950 atoms in group subset_H2O group subset_H2O id 3852 3853 3855 3856 3858 3859 3861 3862 3864 3865 3960 atoms in group subset_H2O group subset_H2O id 3867 3868 3870 3871 3873 3874 3876 3877 3879 3880 3970 atoms in group subset_H2O group subset_H2O id 3882 3883 3885 3886 3888 3889 3891 3892 3894 3895 3980 atoms in group subset_H2O group subset_H2O id 3897 3898 3900 3901 3903 3904 3906 3907 3909 3910 3990 atoms in group subset_H2O group subset_H2O id 3912 3913 3915 3916 3918 3919 3921 3922 3924 3925 4000 atoms in group subset_H2O group subset_H2O id 3927 3928 3930 3931 3933 3934 3936 3937 3939 3940 4010 atoms in group subset_H2O group subset_H2O id 3942 3943 3945 3946 3948 3949 3951 3952 3954 3955 4020 atoms in group subset_H2O group subset_H2O id 3957 3958 3960 3961 3963 3964 3966 3967 3969 3970 4030 atoms in group subset_H2O group subset_H2O id 3972 3973 3975 3976 3978 3979 3981 3982 3984 3985 4040 atoms in group subset_H2O group subset_H2O id 3987 3988 3990 3991 3993 3994 3996 3997 3999 4000 4050 atoms in group subset_H2O group subset_H2O id 4002 4003 4005 4006 4008 4009 4011 4012 4014 4015 4060 atoms in group subset_H2O group subset_H2O id 4017 4018 4020 4021 4023 4024 4026 4027 4029 4030 4070 atoms in group subset_H2O group subset_H2O id 4032 4033 4035 4036 4038 4039 4041 4042 4044 4045 4080 atoms in group subset_H2O group subset_H2O id 4047 4048 4050 4051 4053 4054 4056 4057 4059 4060 4090 atoms in group subset_H2O group subset_H2O id 4062 4063 4065 4066 4068 4069 4071 4072 4074 4075 4100 atoms in group subset_H2O group subset_H2O id 4077 4078 4080 4081 4083 4084 4086 4087 4089 4090 4110 atoms in group subset_H2O group subset_H2O id 4092 4093 4095 4096 4098 4099 4101 4102 4104 4105 4120 atoms in group subset_H2O group subset_H2O id 4107 4108 4110 4111 4113 4114 4116 4117 4119 4120 4130 atoms in group subset_H2O group subset_H2O id 4122 4123 4125 4126 4128 4129 4131 4132 4134 4135 4140 atoms in group subset_H2O group subset_H2O id 4137 4138 4140 4141 4143 4144 4146 4147 4149 4150 4150 atoms in group subset_H2O group subset_H2O id 4152 4153 4155 4156 4158 4159 4161 4162 4164 4165 4160 atoms in group subset_H2O group subset_H2O id 4167 4168 4170 4171 4173 4174 4176 4177 4179 4180 4170 atoms in group subset_H2O group subset_H2O id 4182 4183 4185 4186 4188 4189 4191 4192 4194 4195 4180 atoms in group subset_H2O group subset_H2O id 4197 4198 4200 4201 4203 4204 4206 4207 4209 4210 4190 atoms in group subset_H2O group subset_H2O id 4212 4213 4215 4216 4218 4219 4221 4222 4224 4225 4200 atoms in group subset_H2O group subset_H2O id 4227 4228 4230 4231 4233 4234 4236 4237 4239 4240 4210 atoms in group subset_H2O group subset_H2O id 4242 4243 4245 4246 4248 4249 4251 4252 4254 4255 4220 atoms in group subset_H2O group subset_H2O id 4257 4258 4260 4261 4263 4264 4266 4267 4269 4270 4230 atoms in group subset_H2O group subset_H2O id 4272 4273 4275 4276 4278 4279 4281 4282 4284 4285 4240 atoms in group subset_H2O group subset_H2O id 4287 4288 4290 4291 4293 4294 4296 4297 4299 4300 4250 atoms in group subset_H2O group subset_H2O id 4302 4303 4305 4306 4308 4309 4311 4312 4314 4315 4260 atoms in group subset_H2O group subset_H2O id 4317 4318 4320 4321 4323 4324 4326 4327 4329 4330 4270 atoms in group subset_H2O group subset_H2O id 4332 4333 4335 4336 4338 4339 4341 4342 4344 4345 4280 atoms in group subset_H2O group subset_H2O id 4347 4348 4350 4351 4353 4354 4356 4357 4359 4360 4290 atoms in group subset_H2O group subset_H2O id 4362 4363 4365 4366 4368 4369 4371 4372 4374 4375 4300 atoms in group subset_H2O group subset_H2O id 4377 4378 4380 4381 4383 4384 4386 4387 4389 4390 4310 atoms in group subset_H2O group subset_H2O id 4392 4393 4395 4396 4398 4399 4401 4402 4404 4405 4320 atoms in group subset_H2O group subset_H2O id 4407 4408 4410 4411 4413 4414 4416 4417 4419 4420 4330 atoms in group subset_H2O group subset_H2O id 4422 4423 4425 4426 4428 4429 4431 4432 4434 4435 4340 atoms in group subset_H2O group subset_H2O id 4437 4438 4440 4441 4443 4444 4446 4447 4449 4450 4350 atoms in group subset_H2O group subset_H2O id 4452 4453 4455 4456 4458 4459 4461 4462 4464 4465 4360 atoms in group subset_H2O group subset_H2O id 4467 4468 4470 4471 4473 4474 4476 4477 4479 4480 4370 atoms in group subset_H2O group subset_H2O id 4482 4483 4485 4486 4488 4489 4491 4492 4494 4495 4380 atoms in group subset_H2O group subset_H2O id 4497 4498 4500 4501 4503 4504 4506 4507 4509 4510 4390 atoms in group subset_H2O group subset_H2O id 4512 4513 4515 4516 4518 4519 4521 4522 4524 4525 4400 atoms in group subset_H2O group subset_H2O id 4527 4528 4530 4531 4533 4534 4536 4537 4539 4540 4410 atoms in group subset_H2O group subset_H2O id 4542 4543 4545 4546 4548 4549 4551 4552 4554 4555 4420 atoms in group subset_H2O group subset_H2O id 4557 4558 4560 4561 4563 4564 4566 4567 4569 4570 4430 atoms in group subset_H2O group subset_H2O id 4572 4573 4575 4576 4578 4579 4581 4582 4584 4585 4440 atoms in group subset_H2O group subset_H2O id 4587 4588 4590 4591 4593 4594 4596 4597 4599 4600 4450 atoms in group subset_H2O group subset_H2O id 4602 4603 4605 4606 4608 4609 4611 4612 4614 4615 4460 atoms in group subset_H2O group subset_H2O id 4617 4618 4620 4621 4623 4624 4626 4627 4629 4630 4470 atoms in group subset_H2O group subset_H2O id 4632 4633 4635 4636 4638 4639 4641 4642 4644 4645 4480 atoms in group subset_H2O group subset_H2O id 4647 4648 4650 4651 4653 4654 4656 4657 4659 4660 4490 atoms in group subset_H2O group subset_H2O id 4662 4663 4665 4666 4668 4669 4671 4672 4674 4675 4500 atoms in group subset_H2O group subset_H2O id 4677 4678 4680 4681 4683 4684 4686 4687 4689 4690 4510 atoms in group subset_H2O group subset_H2O id 4692 4693 4695 4696 4698 4699 4701 4702 4704 4705 4520 atoms in group subset_H2O group subset_H2O id 4707 4708 4710 4711 4713 4714 4716 4717 4719 4720 4530 atoms in group subset_H2O group subset_H2O id 4722 4723 4725 4726 4728 4729 4731 4732 4734 4735 4540 atoms in group subset_H2O group subset_H2O id 4737 4738 4740 4741 4743 4744 4746 4747 4749 4750 4550 atoms in group subset_H2O group subset_H2O id 4752 4753 4755 4756 4758 4759 4761 4762 4764 4765 4560 atoms in group subset_H2O group subset_H2O id 4767 4768 4770 4771 4773 4774 4776 4777 4779 4780 4570 atoms in group subset_H2O group subset_H2O id 4782 4783 4785 4786 4788 4789 4791 4792 4794 4795 4580 atoms in group subset_H2O group subset_H2O id 4797 4798 4800 4801 4803 4804 4806 4807 4809 4810 4590 atoms in group subset_H2O group subset_H2O id 4812 4813 4815 4816 4818 4819 4821 4822 4824 4825 4600 atoms in group subset_H2O group subset_H2O id 4827 4828 4830 4831 4833 4834 4836 4837 4839 4840 4610 atoms in group subset_H2O group subset_H2O id 4842 4843 4845 4846 4848 4849 4851 4852 4854 4855 4620 atoms in group subset_H2O group subset_H2O id 4857 4858 4860 4861 4863 4864 4866 4867 4869 4870 4630 atoms in group subset_H2O group subset_H2O id 4872 4873 4875 4876 4878 4879 4881 4882 4884 4885 4640 atoms in group subset_H2O group subset_H2O id 4887 4888 4890 4891 4893 4894 4896 4897 4899 4900 4650 atoms in group subset_H2O group subset_H2O id 4902 4903 4905 4906 4908 4909 4911 4912 4914 4915 4660 atoms in group subset_H2O group subset_H2O id 4917 4918 4920 4921 4923 4924 4926 4927 4929 4930 4670 atoms in group subset_H2O group subset_H2O id 4932 4933 4935 4936 4938 4939 4941 4942 4944 4945 4680 atoms in group subset_H2O group subset_H2O id 4947 4948 4950 4951 4953 4954 4956 4957 4959 4960 4690 atoms in group subset_H2O group subset_H2O id 4962 4963 4965 4966 4968 4969 4971 4972 4974 4975 4700 atoms in group subset_H2O group subset_H2O id 4977 4978 4980 4981 4983 4984 4986 4987 4989 4990 4710 atoms in group subset_H2O group subset_H2O id 4992 4993 4995 4996 4998 4999 5001 5002 5004 5005 4720 atoms in group subset_H2O group subset_H2O id 5007 5008 5010 5011 5013 5014 5016 5017 5019 5020 4730 atoms in group subset_H2O group subset_H2O id 5022 5023 5025 5026 5028 5029 5031 5032 5034 5035 4740 atoms in group subset_H2O group subset_H2O id 5037 5038 5040 5041 5043 5044 5046 5047 5049 5050 4750 atoms in group subset_H2O group subset_H2O id 5052 5053 5055 5056 5058 5059 5061 5062 5064 5065 4760 atoms in group subset_H2O group subset_H2O id 5067 5068 5070 5071 5073 5074 5076 5077 5079 5080 4770 atoms in group subset_H2O group subset_H2O id 5082 5083 5085 5086 5088 5089 5091 5092 5094 5095 4780 atoms in group subset_H2O group subset_H2O id 5097 5098 5100 5101 5103 5104 5106 5107 5109 5110 4790 atoms in group subset_H2O group subset_H2O id 5112 5113 5115 5116 5118 5119 5121 5122 5124 5125 4800 atoms in group subset_H2O group subset_H2O id 5127 5128 5130 5131 5133 5134 5136 5137 5139 5140 4810 atoms in group subset_H2O group subset_H2O id 5142 5143 5145 5146 5148 5149 5151 5152 5154 5155 4820 atoms in group subset_H2O group subset_H2O id 5157 5158 5160 5161 5163 5164 5166 5167 5169 5170 4830 atoms in group subset_H2O group subset_H2O id 5172 5173 5175 5176 5178 5179 5181 5182 5184 5185 4840 atoms in group subset_H2O group subset_H2O id 5187 5188 5190 5191 5193 5194 5196 5197 5199 5200 4850 atoms in group subset_H2O group subset_H2O id 5202 5203 5205 5206 5208 5209 5211 5212 5214 5215 4860 atoms in group subset_H2O group subset_H2O id 5217 5218 5220 5221 5223 5224 5226 5227 5229 5230 4870 atoms in group subset_H2O group subset_H2O id 5232 5233 5235 5236 5238 5239 5241 5242 5244 5245 4880 atoms in group subset_H2O group subset_H2O id 5247 5248 5250 5251 5253 5254 5256 5257 5259 5260 4890 atoms in group subset_H2O group subset_H2O id 5262 5263 5265 5266 5268 5269 5271 5272 5274 5275 4900 atoms in group subset_H2O group subset_H2O id 5277 5278 5280 5281 5283 5284 5286 5287 5289 5290 4910 atoms in group subset_H2O group subset_H2O id 5292 5293 5295 5296 5298 5299 5301 5302 5304 5305 4920 atoms in group subset_H2O group subset_H2O id 5307 5308 5310 5311 5313 5314 5316 5317 5319 5320 4930 atoms in group subset_H2O group subset_H2O id 5322 5323 5325 5326 5328 5329 5331 5332 5334 5335 4940 atoms in group subset_H2O group subset_H2O id 5337 5338 5340 5341 5343 5344 5346 5347 5349 5350 4950 atoms in group subset_H2O group subset_H2O id 5352 5353 5355 5356 5358 5359 5361 5362 5364 5365 4960 atoms in group subset_H2O group subset_H2O id 5367 5368 5370 5371 5373 5374 5376 5377 5379 5380 4970 atoms in group subset_H2O group subset_H2O id 5382 5383 5385 5386 5388 5389 5391 5392 5394 5395 4980 atoms in group subset_H2O group subset_H2O id 5397 5398 5400 5401 5403 5404 5406 5407 5409 5410 4990 atoms in group subset_H2O group subset_H2O id 5412 5413 5415 5416 5418 5419 5421 5422 5424 5425 5000 atoms in group subset_H2O group subset_H2O id 5427 5428 5430 5431 5433 5434 5436 5437 5439 5440 5010 atoms in group subset_H2O group subset_H2O id 5442 5443 5445 5446 5448 5449 5451 5452 5454 5455 5020 atoms in group subset_H2O group subset_H2O id 5457 5458 5460 5461 5463 5464 5466 5467 5469 5470 5030 atoms in group subset_H2O group subset_H2O id 5472 5473 5475 5476 5478 5479 5481 5482 5484 5485 5040 atoms in group subset_H2O group subset_H2O id 5487 5488 5490 5491 5493 5494 5496 5497 5499 5500 5050 atoms in group subset_H2O group subset_H2O id 5502 5503 5505 5506 5508 5509 5511 5512 5514 5515 5060 atoms in group subset_H2O group subset_H2O id 5517 5518 5520 5521 5523 5524 5526 5527 5529 5530 5070 atoms in group subset_H2O group subset_H2O id 5532 5533 5535 5536 5538 5539 5541 5542 5544 5545 5080 atoms in group subset_H2O group subset_H2O id 5547 5548 5550 5551 5553 5554 5556 5557 5559 5560 5090 atoms in group subset_H2O group subset_H2O id 5562 5563 5565 5566 5568 5569 5571 5572 5574 5575 5100 atoms in group subset_H2O group subset_H2O id 5577 5578 5580 5581 5583 5584 5586 5587 5589 5590 5110 atoms in group subset_H2O group subset_H2O id 5592 5593 5595 5596 5598 5599 5601 5602 5604 5605 5120 atoms in group subset_H2O group subset_H2O id 5607 5608 5610 5611 5613 5614 5616 5617 5619 5620 5130 atoms in group subset_H2O group subset_H2O id 5622 5623 5625 5626 5628 5629 5631 5632 5634 5635 5140 atoms in group subset_H2O group subset_H2O id 5637 5638 5640 5641 5643 5644 5646 5647 5649 5650 5150 atoms in group subset_H2O group subset_H2O id 5652 5653 5655 5656 5658 5659 5661 5662 5664 5665 5160 atoms in group subset_H2O group subset_H2O id 5667 5668 5670 5671 5673 5674 5676 5677 5679 5680 5170 atoms in group subset_H2O group subset_H2O id 5682 5683 5685 5686 5688 5689 5691 5692 5694 5695 5180 atoms in group subset_H2O group subset_H2O id 5697 5698 5700 5701 5703 5704 5706 5707 5709 5710 5190 atoms in group subset_H2O group subset_H2O id 5712 5713 5715 5716 5718 5719 5721 5722 5724 5725 5200 atoms in group subset_H2O group subset_H2O id 5727 5728 5730 5731 5733 5734 5736 5737 5739 5740 5210 atoms in group subset_H2O group subset_H2O id 5742 5743 5745 5746 5748 5749 5751 5752 5754 5755 5220 atoms in group subset_H2O group subset_H2O id 5757 5758 5760 5761 5763 5764 5766 5767 5769 5770 5230 atoms in group subset_H2O group subset_H2O id 5772 5773 5775 5776 5778 5779 5781 5782 5784 5785 5240 atoms in group subset_H2O group subset_H2O id 5787 5788 5790 5791 5793 5794 5796 5797 5799 5800 5250 atoms in group subset_H2O group subset_H2O id 5802 5803 5805 5806 5808 5809 5811 5812 5814 5815 5260 atoms in group subset_H2O group subset_H2O id 5817 5818 5820 5821 5823 5824 5826 5827 5829 5830 5270 atoms in group subset_H2O group subset_H2O id 5832 5833 5835 5836 5838 5839 5841 5842 5844 5845 5280 atoms in group subset_H2O group subset_H2O id 5847 5848 5850 5851 5853 5854 5856 5857 5859 5860 5290 atoms in group subset_H2O group subset_H2O id 5862 5863 5865 5866 5868 5869 5871 5872 5874 5875 5300 atoms in group subset_H2O group subset_H2O id 5877 5878 5880 5881 5883 5884 5886 5887 5889 5890 5310 atoms in group subset_H2O group subset_H2O id 5892 5893 5895 5896 5898 5899 5901 5902 5904 5905 5320 atoms in group subset_H2O group subset_H2O id 5907 5908 5910 5911 5913 5914 5916 5917 5919 5920 5330 atoms in group subset_H2O group subset_H2O id 5922 5923 5925 5926 5928 5929 5931 5932 5934 5935 5340 atoms in group subset_H2O group subset_H2O id 5937 5938 5940 5941 5943 5944 5946 5947 5949 5950 5350 atoms in group subset_H2O group subset_H2O id 5952 5953 5955 5956 5958 5959 5961 5962 5964 5965 5360 atoms in group subset_H2O group subset_H2O id 5967 5968 5970 5971 5973 5974 5976 5977 5979 5980 5370 atoms in group subset_H2O group subset_H2O id 5982 5983 5985 5986 5988 5989 5991 5992 5994 5995 5380 atoms in group subset_H2O group subset_H2O id 5997 5998 6000 6001 6003 6004 6006 6007 6009 6010 5390 atoms in group subset_H2O group subset_H2O id 6012 6013 6015 6016 6018 6019 6021 6022 6024 6025 5400 atoms in group subset_H2O group subset_H2O id 6027 6028 6030 6031 6033 6034 6036 6037 6039 6040 5410 atoms in group subset_H2O group subset_H2O id 6042 6043 6045 6046 6048 6049 6051 6052 6054 6055 5420 atoms in group subset_H2O group subset_H2O id 6057 6058 6060 6061 6063 6064 6066 6067 6069 6070 5430 atoms in group subset_H2O group subset_H2O id 6072 6073 6075 6076 6078 6079 6081 6082 6084 6085 5440 atoms in group subset_H2O group subset_H2O id 6087 6088 6090 6091 6093 6094 6096 6097 6099 6100 5450 atoms in group subset_H2O group subset_H2O id 6102 6103 6105 6106 6108 6109 6111 6112 6114 6115 5460 atoms in group subset_H2O group subset_H2O id 6117 6118 6120 6121 6123 6124 6126 6127 6129 6130 5470 atoms in group subset_H2O group subset_H2O id 6132 6133 6135 6136 6138 6139 6141 6142 6144 6145 5480 atoms in group subset_H2O group subset_H2O id 6147 6148 6150 6151 6153 6154 6156 6157 6159 6160 5490 atoms in group subset_H2O group subset_H2O id 6162 6163 6165 6166 6168 6169 6171 6172 6174 6175 5500 atoms in group subset_H2O group subset_H2O id 6177 6178 6180 6181 6183 6184 6186 6187 6189 6190 5510 atoms in group subset_H2O group subset_H2O id 6192 6193 6195 6196 6198 6199 6201 6202 6204 6205 5520 atoms in group subset_H2O group subset_H2O id 6207 6208 6210 6211 6213 6214 6216 6217 6219 6220 5530 atoms in group subset_H2O group subset_H2O id 6222 6223 6225 6226 6228 6229 6231 6232 6234 6235 5540 atoms in group subset_H2O group subset_H2O id 6237 6238 6240 6241 6243 6244 6246 6247 6249 6250 5550 atoms in group subset_H2O group subset_H2O id 6252 6253 6255 6256 6258 6259 6261 6262 6264 6265 5560 atoms in group subset_H2O group subset_H2O id 6267 6268 6270 6271 6273 6274 6276 6277 6279 6280 5570 atoms in group subset_H2O group subset_H2O id 6282 6283 6285 6286 6288 6289 6291 6292 6294 6295 5580 atoms in group subset_H2O group subset_H2O id 6297 6298 6300 6301 6303 6304 6306 6307 6309 6310 5590 atoms in group subset_H2O group subset_H2O id 6312 6313 6315 6316 6318 6319 6321 6322 6324 6325 5600 atoms in group subset_H2O group subset_H2O id 6327 6328 6330 6331 6333 6334 6336 6337 6339 6340 5610 atoms in group subset_H2O group subset_H2O id 6342 6343 6345 6346 6348 6349 6351 6352 6354 6355 5620 atoms in group subset_H2O group subset_H2O id 6357 6358 6360 6361 6363 6364 6366 6367 6369 6370 5630 atoms in group subset_H2O group subset_H2O id 6372 6373 6375 6376 6378 6379 6381 6382 6384 6385 5640 atoms in group subset_H2O group subset_H2O id 6387 6388 6390 6391 6393 6394 6396 6397 6399 6400 5650 atoms in group subset_H2O group subset_H2O id 6402 6403 6405 6406 6408 6409 6411 6412 6414 6415 5660 atoms in group subset_H2O group subset_H2O id 6417 6418 6420 6421 6423 6424 6426 6427 6429 6430 5670 atoms in group subset_H2O group subset_H2O id 6432 6433 6435 6436 6438 6439 6441 6442 6444 6445 5680 atoms in group subset_H2O group subset_H2O id 6447 6448 6450 6451 6453 6454 6456 6457 6459 6460 5690 atoms in group subset_H2O group subset_H2O id 6462 6463 6465 6466 6468 6469 6471 6472 6474 6475 5700 atoms in group subset_H2O group subset_H2O id 6477 6478 6480 6481 6483 6484 6486 6487 6489 6490 5710 atoms in group subset_H2O group subset_H2O id 6492 6493 6495 6496 6498 6499 6501 6502 6504 6505 5720 atoms in group subset_H2O group subset_H2O id 6507 6508 6510 6511 6513 6514 6516 6517 6519 6520 5730 atoms in group subset_H2O group subset_H2O id 6522 6523 6525 6526 6528 6529 6531 6532 6534 6535 5740 atoms in group subset_H2O group subset_H2O id 6537 6538 6540 6541 6543 6544 6546 6547 6549 6550 5750 atoms in group subset_H2O group subset_H2O id 6552 6553 6555 6556 6558 6559 6561 6562 6564 6565 5760 atoms in group subset_H2O group subset_H2O id 6567 6568 6570 6571 6573 6574 6576 6577 6579 6580 5770 atoms in group subset_H2O group subset_H2O id 6582 6583 6585 6586 6588 6589 6591 6592 6594 6595 5780 atoms in group subset_H2O group subset_H2O id 6597 6598 6600 6601 6603 6604 6606 6607 6609 6610 5790 atoms in group subset_H2O group subset_H2O id 6612 6613 6615 6616 6618 6619 6621 6622 6624 6625 5800 atoms in group subset_H2O group subset_H2O id 6627 6628 6630 6631 6633 6634 6636 6637 6639 6640 5810 atoms in group subset_H2O group subset_H2O id 6642 6643 6645 6646 6648 6649 6651 6652 6654 6655 5820 atoms in group subset_H2O group subset_H2O id 6657 6658 6660 6661 6663 6664 6666 6667 6669 6670 5830 atoms in group subset_H2O group subset_H2O id 6672 6673 6675 6676 6678 6679 6681 6682 6684 6685 5840 atoms in group subset_H2O group subset_H2O id 6687 6688 6690 6691 6693 6694 6696 6697 6699 6700 5850 atoms in group subset_H2O group subset_H2O id 6702 6703 6705 6706 6708 6709 6711 6712 6714 6715 5860 atoms in group subset_H2O group subset_H2O id 6717 6718 6720 6721 6723 6724 6726 6727 6729 6730 5870 atoms in group subset_H2O group subset_H2O id 6732 6733 6735 6736 6738 6739 6741 6742 6744 6745 5880 atoms in group subset_H2O group subset_H2O id 6747 6748 6750 6751 6753 6754 6756 6757 6759 6760 5890 atoms in group subset_H2O group subset_H2O id 6762 6763 6765 6766 6768 6769 6771 6772 6774 6775 5900 atoms in group subset_H2O group subset_H2O id 6777 6778 6780 6781 6783 6784 6786 6787 6789 6790 5910 atoms in group subset_H2O group subset_H2O id 6792 6793 6795 6796 6798 6799 6801 6802 6804 6805 5920 atoms in group subset_H2O group subset_H2O id 6807 6808 6810 6811 6813 6814 6816 6817 6819 6820 5930 atoms in group subset_H2O group subset_H2O id 6822 6823 6825 6826 6828 6829 6831 6832 6834 6835 5940 atoms in group subset_H2O group subset_H2O id 6837 6838 6840 6841 6843 6844 6846 6847 6849 6850 5950 atoms in group subset_H2O group subset_H2O id 6852 6853 6855 6856 6858 6859 6861 6862 6864 6865 5960 atoms in group subset_H2O group subset_H2O id 6867 6868 6870 6871 6873 6874 6876 6877 6879 6880 5970 atoms in group subset_H2O group subset_H2O id 6882 6883 6885 6886 6888 6889 6891 6892 6894 6895 5980 atoms in group subset_H2O group subset_H2O id 6897 6898 6900 6901 6903 6904 6906 6907 6909 6910 5990 atoms in group subset_H2O group subset_H2O id 6912 6913 6915 6916 6918 6919 6921 6922 6924 6925 6000 atoms in group subset_H2O group subset_H2O id 6927 6928 6930 6931 6933 6934 6936 6937 6939 6940 6010 atoms in group subset_H2O group subset_H2O id 6942 6943 6945 6946 6948 6949 6951 6952 6954 6955 6020 atoms in group subset_H2O group subset_H2O id 6957 6958 6960 6961 6963 6964 6966 6967 6969 6970 6030 atoms in group subset_H2O group subset_H2O id 6972 6973 6975 6976 6978 6979 6981 6982 6984 6985 6040 atoms in group subset_H2O group subset_H2O id 6987 6988 6990 6991 6993 6994 6996 6997 6999 7000 6050 atoms in group subset_H2O group subset_H2O id 7002 7003 7005 7006 7008 7009 7011 7012 7014 7015 6060 atoms in group subset_H2O group subset_H2O id 7017 7018 7020 7021 7023 7024 7026 7027 7029 7030 6070 atoms in group subset_H2O group subset_H2O id 7032 7033 7035 7036 7038 7039 7041 7042 7044 7045 6080 atoms in group subset_H2O group subset_H2O id 7047 7048 7050 7051 7053 7054 7056 7057 7059 7060 6090 atoms in group subset_H2O group subset_H2O id 7062 7063 7065 7066 7068 7069 7071 7072 7074 7075 6100 atoms in group subset_H2O group subset_H2O id 7077 7078 7080 7081 7083 7084 7086 7087 7089 7090 6110 atoms in group subset_H2O group subset_H2O id 7092 7093 7095 7096 7098 7099 7101 7102 7104 7105 6120 atoms in group subset_H2O group subset_H2O id 7107 7108 7110 7111 7113 7114 7116 7117 7119 7120 6130 atoms in group subset_H2O group subset_H2O id 7122 7123 7125 7126 7128 7129 7131 7132 7134 7135 6140 atoms in group subset_H2O group subset_H2O id 7137 7138 7140 7141 7143 7144 7146 7147 7149 7150 6150 atoms in group subset_H2O group subset_H2O id 7152 7153 7155 7156 7158 7159 7161 7162 7164 7165 6160 atoms in group subset_H2O group subset_H2O id 7167 7168 7170 7171 7173 7174 7176 7177 7179 7180 6170 atoms in group subset_H2O group subset_H2O id 7182 7183 7185 7186 7188 7189 7191 7192 7194 7195 6180 atoms in group subset_H2O group subset_H2O id 7197 7198 7200 7201 7203 7204 7206 7207 7209 7210 6190 atoms in group subset_H2O group subset_H2O id 7212 7213 7215 7216 7218 7219 7221 7222 7224 7225 6200 atoms in group subset_H2O group subset_H2O id 7227 7228 7230 7231 7233 7234 7236 7237 7239 7240 6210 atoms in group subset_H2O group subset_H2O id 7242 7243 7245 7246 7248 7249 7251 7252 7254 7255 6220 atoms in group subset_H2O group subset_H2O id 7257 7258 7260 7261 7263 7264 7266 7267 7269 7270 6230 atoms in group subset_H2O group subset_H2O id 7272 7273 7275 7276 7278 7279 7281 7282 7284 7285 6240 atoms in group subset_H2O group subset_H2O id 7287 7288 7290 7291 7293 7294 7296 7297 7299 7300 6250 atoms in group subset_H2O group subset_H2O id 7302 7303 7305 7306 7308 7309 7311 7312 7314 7315 6260 atoms in group subset_H2O group subset_H2O id 7317 7318 7320 7321 7323 7324 7326 7327 7329 7330 6270 atoms in group subset_H2O group subset_H2O id 7332 7333 7335 7336 7338 7339 7341 7342 7344 7345 6280 atoms in group subset_H2O group subset_H2O id 7347 7348 7350 7351 7353 7354 7356 7357 7359 7360 6290 atoms in group subset_H2O group subset_H2O id 7362 7363 7365 7366 7368 7369 7371 7372 7374 7375 6300 atoms in group subset_H2O group subset_H2O id 7377 7378 7380 7381 7383 7384 7386 7387 7389 7390 6310 atoms in group subset_H2O group subset_H2O id 7392 7393 7395 7396 7398 7399 7401 7402 7404 7405 6320 atoms in group subset_H2O group subset_H2O id 7407 7408 7410 7411 7413 7414 7416 7417 7419 7420 6330 atoms in group subset_H2O group subset_H2O id 7422 7423 7425 7426 7428 7429 7431 7432 7434 7435 6340 atoms in group subset_H2O group subset_H2O id 7437 7438 7440 7441 7443 7444 7446 7447 7449 7450 6350 atoms in group subset_H2O group subset_H2O id 7452 7453 7455 7456 7458 7459 7461 7462 7464 7465 6360 atoms in group subset_H2O group subset_H2O id 7467 7468 7470 7471 7473 7474 7476 7477 7479 7480 6370 atoms in group subset_H2O group subset_H2O id 7482 7483 7485 7486 7488 7489 7491 7492 7494 7495 6380 atoms in group subset_H2O group subset_H2O id 7497 7498 7500 7501 7503 7504 7506 7507 7509 7510 6390 atoms in group subset_H2O group subset_H2O id 7512 7513 7515 7516 7518 7519 7521 7522 7524 7525 6400 atoms in group subset_H2O group subset_H2O id 7527 7528 7530 7531 7533 7534 7536 7537 7539 7540 6410 atoms in group subset_H2O group subset_H2O id 7542 7543 7545 7546 7548 7549 7551 7552 7554 7555 6420 atoms in group subset_H2O group subset_H2O id 7557 7558 7560 7561 7563 7564 7566 7567 7569 7570 6430 atoms in group subset_H2O group subset_H2O id 7572 7573 7575 7576 7578 7579 7581 7582 7584 7585 6440 atoms in group subset_H2O group subset_H2O id 7587 7588 7590 7591 7593 7594 7596 7597 7599 7600 6450 atoms in group subset_H2O group subset_H2O id 7602 7603 7605 7606 7608 7609 7611 7612 7614 7615 6460 atoms in group subset_H2O group subset_H2O id 7617 7618 7620 7621 7623 7624 7626 7627 7629 7630 6470 atoms in group subset_H2O group subset_H2O id 7632 7633 7635 7636 7638 7639 7641 7642 7644 7645 6480 atoms in group subset_H2O group subset_H2O id 7647 7648 7650 7651 7653 7654 7656 7657 7659 7660 6490 atoms in group subset_H2O group subset_H2O id 7662 7663 7665 7666 7668 7669 7671 7672 7674 7675 6500 atoms in group subset_H2O group subset_H2O id 7677 7678 7680 7681 7683 7684 7686 7687 7689 7690 6510 atoms in group subset_H2O group subset_H2O id 7692 7693 7695 7696 7698 7699 7701 7702 7704 7705 6520 atoms in group subset_H2O group subset_H2O id 7707 7708 7710 7711 7713 7714 7716 7717 7719 7720 6530 atoms in group subset_H2O group subset_H2O id 7722 7723 7725 7726 7728 7729 7731 7732 7734 7735 6540 atoms in group subset_H2O group subset_H2O id 7737 7738 7740 7741 7743 7744 7746 7747 7749 7750 6550 atoms in group subset_H2O group subset_H2O id 7752 7753 7755 7756 7758 7759 7761 7762 7764 7765 6560 atoms in group subset_H2O group subset_H2O id 7767 7768 7770 7771 7773 7774 7776 7777 7779 7780 6570 atoms in group subset_H2O group subset_H2O id 7782 7783 7785 7786 7788 7789 7791 7792 7794 7795 6580 atoms in group subset_H2O group subset_H2O id 7797 7798 7800 7801 7803 7804 7806 7807 7809 7810 6590 atoms in group subset_H2O group subset_H2O id 7812 7813 7815 7816 7818 7819 7821 7822 7824 7825 6600 atoms in group subset_H2O group subset_H2O id 7827 7828 7830 7831 7833 7834 7836 7837 7839 7840 6610 atoms in group subset_H2O group subset_H2O id 7842 7843 7845 7846 7848 7849 7851 7852 7854 7855 6620 atoms in group subset_H2O group subset_H2O id 7857 7858 7860 7861 7863 7864 7866 7867 7869 7870 6630 atoms in group subset_H2O group subset_H2O id 7872 7873 7875 7876 7878 7879 7881 7882 7884 7885 6640 atoms in group subset_H2O group subset_H2O id 7887 7888 7890 7891 7893 7894 7896 7897 7899 7900 6650 atoms in group subset_H2O group subset_H2O id 7902 7903 7905 7906 7908 7909 7911 7912 7914 7915 6660 atoms in group subset_H2O group subset_H2O id 7917 7918 7920 7921 7923 7924 7926 7927 7929 7930 6670 atoms in group subset_H2O group subset_H2O id 7932 7933 7935 7936 7938 7939 7941 7942 7944 7945 6680 atoms in group subset_H2O group subset_H2O id 7947 7948 7950 7951 7953 7954 7956 7957 7959 7960 6690 atoms in group subset_H2O group subset_H2O id 7962 7963 7965 7966 7968 7969 7971 7972 7974 7975 6700 atoms in group subset_H2O group subset_H2O id 7977 7978 7980 7981 7983 7984 7986 7987 7989 7990 6710 atoms in group subset_H2O group subset_H2O id 7992 7993 7995 7996 7998 7999 8001 8002 8004 8005 6720 atoms in group subset_H2O group subset_H2O id 8007 8008 8010 8011 8013 8014 8016 8017 8019 8020 6730 atoms in group subset_H2O group subset_H2O id 8022 8023 8025 8026 8028 8029 8031 8032 8034 8035 6740 atoms in group subset_H2O group subset_H2O id 8037 8038 8040 8041 8043 8044 8046 8047 8049 8050 6750 atoms in group subset_H2O group subset_H2O id 8052 8053 8055 8056 8058 8059 8061 8062 8064 8065 6760 atoms in group subset_H2O group subset_H2O id 8067 8068 8070 8071 8073 8074 8076 8077 8079 8080 6770 atoms in group subset_H2O group subset_H2O id 8082 8083 8085 8086 8088 8089 8091 8092 8094 8095 6780 atoms in group subset_H2O group subset_H2O id 8097 8098 8100 8101 8103 8104 8106 8107 8109 8110 6790 atoms in group subset_H2O group subset_H2O id 8112 8113 8115 8116 8118 8119 8121 8122 8124 8125 6800 atoms in group subset_H2O group subset_H2O id 8127 8128 8130 8131 8133 8134 8136 8137 8139 8140 6810 atoms in group subset_H2O group subset_H2O id 8142 8143 8145 8146 8148 8149 8151 8152 8154 8155 6820 atoms in group subset_H2O group subset_H2O id 8157 8158 8160 8161 8163 8164 8166 8167 8169 8170 6830 atoms in group subset_H2O group subset_H2O id 8172 8173 8175 8176 8178 8179 8181 8182 8184 8185 6840 atoms in group subset_H2O group subset_H2O id 8187 8188 8190 8191 8193 8194 8196 8197 8199 8200 6850 atoms in group subset_H2O group subset_H2O id 8202 8203 8205 8206 8208 8209 8211 8212 8214 8215 6860 atoms in group subset_H2O group subset_H2O id 8217 8218 8220 8221 8223 8224 8226 8227 8229 8230 6870 atoms in group subset_H2O group subset_H2O id 8232 8233 8235 8236 8238 8239 8241 8242 8244 8245 6880 atoms in group subset_H2O group subset_H2O id 8247 8248 8250 8251 8253 8254 8256 8257 8259 8260 6890 atoms in group subset_H2O group subset_H2O id 8262 8263 8265 8266 8268 8269 8271 8272 8274 8275 6900 atoms in group subset_H2O group subset_H2O id 8277 8278 8280 8281 8283 8284 8286 8287 8289 8290 6910 atoms in group subset_H2O group subset_H2O id 8292 8293 8295 8296 8298 8299 8301 8302 8304 8305 6920 atoms in group subset_H2O group subset_H2O id 8307 8308 8310 8311 8313 8314 8316 8317 8319 8320 6930 atoms in group subset_H2O group subset_H2O id 8322 8323 8325 8326 8328 8329 8331 8332 8334 8335 6940 atoms in group subset_H2O group subset_H2O id 8337 8338 8340 8341 8343 8344 8346 8347 8349 8350 6950 atoms in group subset_H2O group subset_H2O id 8352 8353 8355 8356 8358 8359 8361 8362 8364 8365 6960 atoms in group subset_H2O group subset_H2O id 8367 8368 8370 8371 8373 8374 8376 8377 8379 8380 6970 atoms in group subset_H2O group subset_H2O id 8382 8383 8385 8386 8388 8389 8391 8392 8394 8395 6980 atoms in group subset_H2O group subset_H2O id 8397 8398 8400 8401 8403 8404 8406 8407 8409 8410 6990 atoms in group subset_H2O group subset_H2O id 8412 8413 8415 8416 8418 8419 8421 8422 8424 8425 7000 atoms in group subset_H2O group subset_H2O id 8427 8428 8430 8431 8433 8434 8436 8437 8439 8440 7010 atoms in group subset_H2O group subset_H2O id 8442 8443 8445 8446 8448 8449 8451 8452 8454 8455 7020 atoms in group subset_H2O group subset_H2O id 8457 8458 8460 8461 8463 8464 8466 8467 8469 8470 7030 atoms in group subset_H2O group subset_H2O id 8472 8473 8475 8476 8478 8479 8481 8482 8484 8485 7040 atoms in group subset_H2O group subset_H2O id 8487 8488 8490 8491 8493 8494 8496 8497 8499 8500 7050 atoms in group subset_H2O group subset_H2O id 8502 8503 8505 8506 8508 8509 8511 8512 8514 8515 7060 atoms in group subset_H2O group subset_H2O id 8517 8518 8520 8521 8523 8524 8526 8527 8529 8530 7070 atoms in group subset_H2O group subset_H2O id 8532 8533 8535 8536 8538 8539 8541 8542 8544 8545 7080 atoms in group subset_H2O group subset_H2O id 8547 8548 8550 8551 8553 8554 8556 8557 8559 8560 7090 atoms in group subset_H2O group subset_H2O id 8562 8563 8565 8566 8568 8569 8571 8572 8574 8575 7100 atoms in group subset_H2O group subset_H2O id 8577 8578 8580 8581 8583 8584 8586 8587 8589 8590 7110 atoms in group subset_H2O group subset_H2O id 8592 8593 8595 8596 8598 8599 8601 8602 8604 8605 7120 atoms in group subset_H2O group subset_H2O id 8607 8608 8610 8611 8613 8614 8616 8617 8619 8620 7130 atoms in group subset_H2O group subset_H2O id 8622 8623 8625 8626 8628 8629 8631 8632 8634 8635 7140 atoms in group subset_H2O group subset_H2O id 8637 8638 8640 8641 8643 8644 8646 8647 8649 8650 7150 atoms in group subset_H2O group subset_H2O id 8652 8653 8655 8656 8658 8659 8661 8662 8664 8665 7160 atoms in group subset_H2O group subset_H2O id 8667 8668 8670 8671 8673 8674 8676 8677 8679 8680 7170 atoms in group subset_H2O group subset_H2O id 8682 8683 8685 8686 8688 8689 8691 8692 8694 8695 7180 atoms in group subset_H2O group subset_H2O id 8697 8698 8700 8701 8703 8704 8706 8707 8709 8710 7190 atoms in group subset_H2O group subset_H2O id 8712 8713 8715 8716 8718 8719 8721 8722 8724 8725 7200 atoms in group subset_H2O group subset_H2O id 8727 8728 8730 8731 8733 8734 8736 8737 8739 8740 7210 atoms in group subset_H2O group subset_H2O id 8742 8743 8745 8746 8748 8749 8751 8752 8754 8755 7220 atoms in group subset_H2O group subset_H2O id 8757 8758 8760 8761 8763 8764 8766 8767 8769 8770 7230 atoms in group subset_H2O group subset_H2O id 8772 8773 8775 8776 8778 8779 8781 8782 8784 8785 7240 atoms in group subset_H2O group subset_H2O id 8787 8788 8790 8791 8793 8794 8796 8797 8799 8800 7250 atoms in group subset_H2O group subset_H2O id 8802 8803 8805 8806 8808 8809 8811 8812 8814 8815 7260 atoms in group subset_H2O group subset_H2O id 8817 8818 8820 8821 8823 8824 8826 8827 8829 8830 7270 atoms in group subset_H2O group subset_H2O id 8832 8833 8835 8836 8838 8839 8841 8842 8844 8845 7280 atoms in group subset_H2O group subset_H2O id 8847 8848 8850 8851 8853 8854 8856 8857 8859 8860 7290 atoms in group subset_H2O group subset_H2O id 8862 8863 8865 8866 8868 8869 8871 8872 8874 8875 7300 atoms in group subset_H2O group subset_H2O id 8877 8878 8880 8881 8883 8884 8886 8887 8889 8890 7310 atoms in group subset_H2O group subset_H2O id 8892 8893 8895 8896 8898 8899 8901 8902 8904 8905 7320 atoms in group subset_H2O group subset_H2O id 8907 8908 8910 8911 8913 8914 8916 8917 8919 8920 7330 atoms in group subset_H2O group subset_H2O id 8922 8923 8925 8926 8928 8929 8931 8932 8934 8935 7340 atoms in group subset_H2O group subset_H2O id 8937 8938 8940 8941 8943 8944 8946 8947 8949 8950 7350 atoms in group subset_H2O group subset_H2O id 8952 8953 8955 8956 8958 8959 8961 8962 8964 8965 7360 atoms in group subset_H2O group subset_H2O id 8967 8968 8970 8971 8973 8974 8976 8977 8979 8980 7370 atoms in group subset_H2O group subset_H2O id 8982 8983 8985 8986 8988 8989 8991 8992 8994 8995 7380 atoms in group subset_H2O group subset_H2O id 8997 8998 9000 9001 9003 9004 9006 9007 9009 9010 7390 atoms in group subset_H2O group subset_H2O id 9012 9013 9015 9016 9018 9019 9021 9022 9024 9025 7400 atoms in group subset_H2O group subset_H2O id 9027 9028 9030 9031 9033 9034 9036 9037 9039 9040 7410 atoms in group subset_H2O group subset_H2O id 9042 9043 9045 9046 9048 9049 9051 9052 9054 9055 7420 atoms in group subset_H2O group subset_H2O id 9057 9058 9060 9061 9063 9064 9066 9067 9069 9070 7430 atoms in group subset_H2O group subset_H2O id 9072 9073 9075 9076 9078 9079 9081 9082 9084 9085 7440 atoms in group subset_H2O group subset_H2O id 9087 9088 9090 9091 9093 9094 9096 9097 9099 9100 7450 atoms in group subset_H2O group subset_H2O id 9102 9103 9105 9106 9108 9109 9111 9112 9114 9115 7460 atoms in group subset_H2O group subset_H2O id 9117 9118 9120 9121 9123 9124 9126 9127 9129 9130 7470 atoms in group subset_H2O group subset_H2O id 9132 9133 9135 9136 9138 9139 9141 9142 9144 9145 7480 atoms in group subset_H2O group subset_H2O id 9147 9148 9150 9151 9153 9154 9156 9157 9159 9160 7490 atoms in group subset_H2O group subset_H2O id 9162 9163 9165 9166 9168 9169 9171 9172 9174 9175 7500 atoms in group subset_H2O group subset_H2O id 9177 9178 9180 9181 9183 9184 9186 9187 9189 9190 7510 atoms in group subset_H2O group subset_H2O id 9192 9193 9195 9196 9198 9199 9201 9202 9204 9205 7520 atoms in group subset_H2O group subset_H2O id 9207 9208 9210 9211 9213 9214 9216 9217 9219 9220 7530 atoms in group subset_H2O group subset_H2O id 9222 9223 9225 9226 9228 9229 9231 9232 9234 9235 7540 atoms in group subset_H2O group subset_H2O id 9237 9238 9240 9241 9243 9244 9246 9247 9249 9250 7550 atoms in group subset_H2O group subset_H2O id 9252 9253 9255 9256 9258 9259 9261 9262 9264 9265 7560 atoms in group subset_H2O group subset_H2O id 9267 9268 9270 9271 9273 9274 9276 9277 9279 9280 7570 atoms in group subset_H2O group subset_H2O id 9282 9283 9285 9286 9288 9289 9291 9292 9294 9295 7580 atoms in group subset_H2O group subset_H2O id 9297 9298 9300 9301 9303 9304 9306 9307 9309 9310 7590 atoms in group subset_H2O group subset_H2O id 9312 9313 9315 9316 9318 9319 9321 9322 9324 9325 7600 atoms in group subset_H2O group subset_H2O id 9327 9328 9330 9331 9333 9334 9336 9337 9339 9340 7610 atoms in group subset_H2O group subset_H2O id 9342 9343 9345 9346 9348 9349 9351 9352 9354 9355 7620 atoms in group subset_H2O group subset_H2O id 9357 9358 9360 9361 9363 9364 9366 9367 9369 9370 7630 atoms in group subset_H2O group subset_H2O id 9372 9373 9375 9376 9378 9379 9381 9382 9384 9385 7640 atoms in group subset_H2O group subset_H2O id 9387 9388 9390 9391 9393 9394 9396 9397 9399 9400 7650 atoms in group subset_H2O group subset_H2O id 9402 9403 9405 9406 9408 9409 9411 9412 9414 9415 7660 atoms in group subset_H2O group subset_H2O id 9417 9418 9420 9421 9423 9424 9426 9427 9429 9430 7670 atoms in group subset_H2O group subset_H2O id 9432 9433 9435 9436 9438 9439 9441 9442 9444 9445 7680 atoms in group subset_H2O group subset_H2O id 9447 9448 9450 9451 9453 9454 9456 9457 9459 9460 7690 atoms in group subset_H2O group subset_H2O id 9462 9463 9465 9466 9468 9469 9471 9472 9474 9475 7700 atoms in group subset_H2O group subset_H2O id 9477 9478 9480 9481 9483 9484 9486 9487 9489 9490 7710 atoms in group subset_H2O group subset_H2O id 9492 9493 9495 9496 9498 9499 9501 9502 9504 9505 7720 atoms in group subset_H2O group subset_H2O id 9507 9508 9510 9511 9513 9514 9516 9517 9519 9520 7730 atoms in group subset_H2O group subset_H2O id 9522 9523 9525 9526 9528 9529 9531 9532 9534 9535 7740 atoms in group subset_H2O group subset_H2O id 9537 9538 9540 9541 9543 9544 9546 9547 9549 9550 7750 atoms in group subset_H2O group subset_H2O id 9552 9553 9555 9556 9558 9559 9561 9562 9564 9565 7760 atoms in group subset_H2O group subset_H2O id 9567 9568 9570 9571 9573 9574 9576 9577 9579 9580 7770 atoms in group subset_H2O group subset_H2O id 9582 9583 9585 9586 9588 9589 9591 9592 9594 9595 7780 atoms in group subset_H2O group subset_H2O id 9597 9598 9600 9601 9603 9604 9606 9607 9609 9610 7790 atoms in group subset_H2O group subset_H2O id 9612 9613 9615 9616 9618 9619 9621 9622 9624 9625 7800 atoms in group subset_H2O group subset_H2O id 9627 9628 9630 9631 9633 9634 9636 9637 9639 9640 7810 atoms in group subset_H2O group subset_H2O id 9642 9643 9645 9646 9648 9649 9651 9652 9654 9655 7820 atoms in group subset_H2O group subset_H2O id 9657 9658 9660 9661 9663 9664 9666 9667 9669 9670 7830 atoms in group subset_H2O group subset_H2O id 9672 9673 9675 9676 9678 9679 9681 9682 9684 9685 7840 atoms in group subset_H2O group subset_H2O id 9687 9688 9690 9691 9693 9694 9696 9697 9699 9700 7850 atoms in group subset_H2O group subset_H2O id 9702 9703 9705 9706 9708 9709 9711 9712 9714 9715 7860 atoms in group subset_H2O group subset_H2O id 9717 9718 9720 9721 9723 9724 9726 9727 9729 9730 7870 atoms in group subset_H2O group subset_H2O id 9732 9733 9735 9736 9738 9739 9741 9742 9744 9745 7880 atoms in group subset_H2O group subset_H2O id 9747 9748 9750 9751 9753 9754 9756 9757 9759 9760 7890 atoms in group subset_H2O group subset_H2O id 9762 9763 9765 9766 9768 9769 9771 9772 9774 9775 7900 atoms in group subset_H2O group subset_H2O id 9777 9778 9780 9781 9783 9784 9786 9787 9789 9790 7910 atoms in group subset_H2O group subset_H2O id 9792 9793 9795 9796 9798 9799 9801 9802 9804 9805 7920 atoms in group subset_H2O group subset_H2O id 9807 9808 9810 9811 9813 9814 9816 9817 9819 9820 7930 atoms in group subset_H2O group subset_H2O id 9822 9823 9825 9826 9828 9829 9831 9832 9834 9835 7940 atoms in group subset_H2O group subset_H2O id 9837 9838 9840 9841 9843 9844 9846 9847 9849 9850 7950 atoms in group subset_H2O group subset_H2O id 9852 9853 9855 9856 9858 9859 9861 9862 9864 9865 7960 atoms in group subset_H2O group subset_H2O id 9867 9868 9870 9871 9873 9874 9876 9877 9879 9880 7970 atoms in group subset_H2O group subset_H2O id 9882 9883 9885 9886 9888 9889 9891 9892 9894 9895 7980 atoms in group subset_H2O group subset_H2O id 9897 9898 9900 9901 9903 9904 9906 9907 9909 9910 7990 atoms in group subset_H2O group subset_H2O id 9912 9913 9915 9916 9918 9919 9921 9922 9924 9925 8000 atoms in group subset_H2O group subset_H2O id 9927 9928 9930 9931 9933 9934 9936 9937 9939 9940 8010 atoms in group subset_H2O group subset_H2O id 9942 9943 9945 9946 9948 9949 9951 9952 9954 9955 8020 atoms in group subset_H2O group subset_H2O id 9957 9958 9960 9961 9963 9964 9966 9967 9969 9970 8030 atoms in group subset_H2O group subset_H2O id 9972 9973 9975 9976 9978 9979 9981 9982 9984 9985 8040 atoms in group subset_H2O group subset_H2O id 9987 9988 9990 9991 9993 9994 9996 9997 9999 10000 8050 atoms in group subset_H2O group subset_H2O id 10002 10003 10005 10006 10008 10009 10011 10012 10014 10015 8060 atoms in group subset_H2O group subset_H2O id 10017 10018 10020 10021 10023 10024 10026 10027 10029 10030 8070 atoms in group subset_H2O group subset_H2O id 10032 10033 10035 10036 10038 10039 10041 10042 10044 10045 8080 atoms in group subset_H2O group subset_H2O id 10047 10048 10050 10051 10053 10054 10056 10057 10059 10060 8090 atoms in group subset_H2O group subset_H2O id 10062 10063 10065 10066 10068 10069 10071 10072 10074 10075 8100 atoms in group subset_H2O group subset_H2O id 10077 10078 10080 10081 10083 10084 10086 10087 10089 10090 8110 atoms in group subset_H2O group subset_H2O id 10092 10093 10095 10096 10098 10099 10101 10102 10104 10105 8120 atoms in group subset_H2O group subset_H2O id 10107 10108 10110 10111 10113 10114 10116 10117 10119 10120 8130 atoms in group subset_H2O group subset_H2O id 10122 10123 10125 10126 10128 10129 10131 10132 10134 10135 8140 atoms in group subset_H2O group subset_H2O id 10137 10138 10140 10141 10143 10144 10146 10147 10149 10150 8150 atoms in group subset_H2O group subset_H2O id 10152 10153 10155 10156 10158 10159 10161 10162 10164 10165 8160 atoms in group subset_H2O group subset_H2O id 10167 10168 10170 10171 10173 10174 10176 10177 10179 10180 8170 atoms in group subset_H2O group subset_H2O id 10182 10183 10185 10186 10188 10189 10191 10192 10194 10195 8180 atoms in group subset_H2O group subset_H2O id 10197 10198 10200 10201 10203 10204 10206 10207 10209 10210 8190 atoms in group subset_H2O group subset_H2O id 10212 10213 10215 10216 10218 10219 10221 10222 10224 10225 8200 atoms in group subset_H2O group subset_H2O id 10227 10228 10230 10231 10233 10234 10236 10237 10239 10240 8210 atoms in group subset_H2O group subset_H2O id 10242 10243 10245 10246 10248 10249 10251 10252 10254 10255 8220 atoms in group subset_H2O group subset_H2O id 10257 10258 10260 10261 10263 10264 10266 10267 10269 10270 8230 atoms in group subset_H2O group subset_H2O id 10272 10273 10275 10276 10278 10279 10281 10282 10284 10285 8240 atoms in group subset_H2O group subset_H2O id 10287 10288 10290 10291 10293 10294 10296 10297 10299 10300 8250 atoms in group subset_H2O group subset_H2O id 10302 10303 10305 10306 10308 10309 10311 10312 10314 10315 8260 atoms in group subset_H2O group subset_H2O id 10317 10318 10320 10321 10323 10324 10326 10327 10329 10330 8270 atoms in group subset_H2O group subset_H2O id 10332 10333 10335 10336 10338 10339 10341 10342 10344 10345 8280 atoms in group subset_H2O group subset_H2O id 10347 10348 10350 10351 10353 10354 10356 10357 10359 10360 8290 atoms in group subset_H2O group subset_H2O id 10362 10363 10365 10366 10368 10369 10371 10372 10374 10375 8300 atoms in group subset_H2O group subset_H2O id 10377 10378 10380 10381 8304 atoms in group subset_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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 16 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) = 14.31 | 16.56 | 18.16 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 97.268004 3212.4 16387.511 143908.11 1.3942094 -16192.923 -16218.226 -16751.385 -425.62907 152.84267 305.02668 -266403.36 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.6021829e-07 3.4063549e-07 -4.0579282e-05 100 20.40259 95.128949 -6918.8648 143908.11 1.3942094 6885.9722 6709.8202 7160.8019 -285.93549 -65.409581 79.774184 -277893.92 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -13.48906 6.6285244 12.936424 200 19.270391 53.316324 -6594.5965 143908.11 1.3942094 6701.7625 6257.6119 6824.415 -332.65793 -157.87751 85.945444 -278250.26 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -16.629822 9.0606066 35.291576 300 6.1123116 31.531474 -6421.5406 143908.11 1.3942094 6553.8685 6147.6229 6563.1304 -333.55662 -208.48885 86.900219 -278365.46 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -10.38761 4.2566876 48.251819 400 3.2710397 22.86339 -6221.812 143908.11 1.3942094 6345.0562 5993.0636 6327.316 -309.00315 -217.44699 84.530636 -278431.04 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.6105413 3.7975157 51.531978 500 5.2012385 24.676823 -5906.5034 143908.11 1.3942094 6106.182 5771.9598 5841.3685 -312.8431 -227.87723 70.504962 -278475.41 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.0975844 3.6698216 68.03587 600 4.6216155 29.985322 -5707.9518 143908.11 1.3942094 5952.6115 5588.9473 5582.2967 -331.24677 -201.21105 55.493172 -278550.63 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.0509928 0.1978438 62.886053 700 2.7996538 16.361203 -5601.7711 143908.11 1.3942094 5816.4749 5498.7247 5490.1137 -318.2961 -186.88795 47.439799 -278592.82 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -0.72674434 2.6084219 60.551244 800 2.3340763 12.481418 -5545.4824 143908.11 1.3942094 5776.7894 5453.7872 5405.8706 -361.93337 -179.27454 45.378605 -278606.45 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 2.1204725 -2.1434044 58.109637 900 4.5287408 20.00086 -5389.9755 143908.11 1.3942094 5656.9108 5333.1002 5179.9154 -340.63723 -213.12862 80.533031 -278631.53 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -2.8505426 -5.1922556 64.112544 1000 1.5404108 10.076672 -5280.7007 143908.11 1.3942094 5576.0437 5265.1003 5000.9581 -295.65214 -212.51232 78.130155 -278642.32 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.6545742 -5.7795774 72.83468 Loop time of 45.3896 on 8 procs for 1000 steps with 10381 atoms 98.5% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -266403.357285959 -278642.213720145 -278642.321015794 Force two-norm initial, final = 3212.4 10.076672 Force max component initial, final = 97.268004 1.5404108 Final line search alpha, max atom move = 0.0015816628 0.0024364104 Iterations, force evaluations = 1000 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1742 | 24.184 | 38.051 | 244.6 | 53.28 Bond | 0.0016643 | 0.080848 | 0.13 | 16.5 | 0.18 Kspace | 5.8774 | 19.81 | 39.91 | 271.4 | 43.64 Neigh | 0.62253 | 0.6232 | 0.62406 | 0.1 | 1.37 Comm | 0.40759 | 0.48906 | 0.54553 | 7.0 | 1.08 Output | 0.0057343 | 0.0057559 | 0.0058954 | 0.1 | 0.01 Modify | 0.0038332 | 0.004144 | 0.004241 | 0.2 | 0.01 Other | | 0.1927 | | | 0.42 Nlocal: 1297.62 ave 1719 max 562 min Histogram: 2 0 0 0 0 0 1 1 2 2 Nghost: 10480.1 ave 13969 max 7346 min Histogram: 2 0 0 2 1 1 0 0 0 2 Neighs: 618043 ave 963639 max 96826 min Histogram: 2 0 0 0 0 0 1 3 0 2 Total # of neighbors = 4944341 Ave neighs/atom = 476.28754 Ave special neighs/atom = 1.6595704 Neighbor list builds = 29 Dangerous builds = 0 undump sci unfix 2_2_fixed 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 velocity fixed set 0.0 0.0 0.0 log 2.4_NVT.out #------------------------------------------------------------------------------- # Stage 2.4: 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 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # 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 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 2.4_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 2.4_instantaneous.txt fix 4 fixed setforce 0.0 0.0 0.0 restart 1000000 2.4.restart dump sci all custom 100000 2.4.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) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 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 1.00088 0.0720092 8304 2 97.6643 9.85495 2768 Per MPI rank memory allocation (min/avg/max) = 14.07 | 16.31 | 17.76 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 -3032.7399 143908.11 1.3942094 410.14353 6.5923076 28.767474 0 0 32423.427 -37472.161 -320.88394 -277806.71 -282820.09 8993.151 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.3742e-06 8304 2 103.7 0.00011376 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.09264e-06 8304 2 103.7 0.000107816 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.27999e-06 8304 2 103.7 9.60782e-05 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.16683e-06 8304 2 103.7 8.75341e-05 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.177e-06 8304 2 103.7 9.72365e-05 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.97878e-06 8304 2 103.7 0.00011642 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.31419e-06 8304 2 103.7 0.000101183 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.14296e-06 8304 2 103.7 9.48326e-05 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.26519e-06 8304 2 103.7 0.000104098 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.39652e-06 8304 2 103.7 9.92421e-05 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.35017e-06 8304 2 103.7 0.000115431 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.65092e-06 8304 2 103.7 0.000110593 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.27925e-06 8304 2 103.7 8.97053e-05 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.12233e-06 8304 2 103.7 9.45269e-05 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.09312e-06 8304 2 103.7 8.87455e-05 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.57515e-06 8304 2 103.7 0.000108522 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.21284e-06 8304 2 103.7 0.000114773 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.41113e-06 8304 2 103.7 0.000103212 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.53603e-06 8304 2 103.7 9.47822e-05 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.36363e-06 8304 2 103.7 9.77633e-05 2768 1000000 1000000 -984.39296 143908.11 1.3942094 295.65385 45.945174 85.966549 0 0 29150.09 -19656.285 -320.88394 -277671.63 -268045.91 6482.7542 Loop time of 24392.3 on 8 procs for 1000000 steps with 10381 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.997 timesteps/s 98.6% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2657.4 | 13237 | 19311 |5410.9 | 54.27 Bond | 1.1058 | 5.0589 | 8.3531 | 112.4 | 0.02 Kspace | 3361.5 | 9443.8 | 20035 |6413.2 | 38.72 Neigh | 965.78 | 967.05 | 968.5 | 3.2 | 3.96 Comm | 226.5 | 267.63 | 295 | 152.8 | 1.10 Output | 0.024952 | 0.027904 | 0.030784 | 1.1 | 0.00 Modify | 422.19 | 443.62 | 473.21 | 87.7 | 1.82 Other | | 28.01 | | | 0.11 Nlocal: 1297.62 ave 1610 max 560 min Histogram: 2 0 0 0 0 0 0 0 2 4 Nghost: 10453.8 ave 13033 max 8292 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 593814 ave 845417 max 110790 min Histogram: 2 0 0 0 0 0 0 1 3 2 Total # of neighbors = 4750509 Ave neighs/atom = 457.61574 Ave special neighs/atom = 1.6595704 Neighbor list builds = 49677 Dangerous builds = 0 undump sci restart 0 dump sci all custom 1000000 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) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 generated 0 of 36 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 2 0.97 1.36363e-06 8304 2 103.7 9.77633e-05 2768 Per MPI rank memory allocation (min/avg/max) = 14.06 | 16.42 | 17.76 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 -983.87019 143908.11 1.3942094 295.65385 45.945174 85.966549 0 0 29150.09 -19656.285 -320.88394 -277671.63 -268045.91 6482.7542 Loop time of 3.16337e-06 on 8 procs for 0 steps with 10381 atoms 126.4% 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 | | 3.163e-06 | | |100.00 Nlocal: 1297.62 ave 1610 max 560 min Histogram: 2 0 0 0 0 0 0 0 2 4 Nghost: 10453.8 ave 13033 max 8292 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 593814 ave 845417 max 110790 min Histogram: 2 0 0 0 0 0 0 1 3 2 Total # of neighbors = 4750509 Ave neighs/atom = 457.61574 Ave special neighs/atom = 1.6595704 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix 4 unfix shaken log 2.5_NVT.out #------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 3 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 2768 = # 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 300000 300000 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 2.5_averages.txt off 1 fix 3 movable ave/time 300 1 300 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 2.5_instantaneous.txt fix 4 fixed setforce 0.0 0.0 0.0 restart 3000000 2.5.restart dump sci all custom 300000 2.5.xyz id mol type q xs ys zs timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 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 0.97 6.74794e-13 8304 2 103.7 7.24754e-11 2768 Per MPI rank memory allocation (min/avg/max) = 14.06 | 16.42 | 17.76 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 -983.86615 143908.11 1.3942094 295.65385 45.945174 85.966549 0 0 29150.09 -19656.267 -320.88394 -277671.63 -268045.9 6482.7542 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.37948e-06 8304 2 103.7 0.000101475 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.11935e-06 8304 2 103.7 9.93627e-05 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.32366e-06 8304 2 103.7 0.000100653 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.13757e-06 8304 2 103.7 9.64525e-05 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.21001e-06 8304 2 103.7 9.71364e-05 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.402e-06 8304 2 103.7 0.000102671 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.11903e-06 8304 2 103.7 0.000113941 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.10036e-06 8304 2 103.7 9.36466e-05 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.30144e-06 8304 2 103.7 9.07179e-05 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.2601e-06 8304 2 103.7 9.71951e-05 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.2477e-06 8304 2 103.7 9.62525e-05 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.06858e-06 8304 2 103.7 9.7842e-05 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.42337e-06 8304 2 103.7 9.83287e-05 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.48307e-06 8304 2 103.7 0.000111011 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.23654e-06 8304 2 103.7 0.000110676 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.27105e-06 8304 2 103.7 9.53511e-05 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.30781e-06 8304 2 103.7 0.000100221 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.15506e-06 8304 2 103.7 9.09363e-05 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.31547e-06 8304 2 103.7 9.40702e-05 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.0335e-06 8304 2 103.7 9.42096e-05 2768 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.2405e-06 8304 2 103.7 9.71176e-05 2768 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.24573e-06 8304 2 103.7 0.000108016 2768 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.18251e-06 8304 2 103.7 9.40945e-05 2768 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.20939e-06 8304 2 103.7 9.63414e-05 2768 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.71743e-06 8304 2 103.7 0.000109494 2768 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.41897e-06 8304 2 103.7 0.000107 2768 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.20532e-06 8304 2 103.7 9.05077e-05 2768 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.24133e-06 8304 2 103.7 9.54376e-05 2768 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.11718e-06 8304 2 103.7 8.89834e-05 2768 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.22438e-06 8304 2 103.7 9.5757e-05 2768 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.13144e-06 8304 2 103.7 0.000121617 2768 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.15793e-06 8304 2 103.7 9.62541e-05 2768 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.4359e-06 8304 2 103.7 0.000102096 2768 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.15989e-06 8304 2 103.7 9.23426e-05 2768 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.10184e-06 8304 2 103.7 0.000100673 2768 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.30244e-06 8304 2 103.7 8.66762e-05 2768 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.30564e-06 8304 2 103.7 9.72739e-05 2768 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.22687e-06 8304 2 103.7 9.75737e-05 2768 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.28625e-06 8304 2 103.7 9.72527e-05 2768 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.14012e-06 8304 2 103.7 9.39181e-05 2768 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.46537e-06 8304 2 103.7 9.10293e-05 2768 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.3422e-06 8304 2 103.7 0.000100173 2768 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.47805e-06 8304 2 103.7 9.86964e-05 2768 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.10604e-06 8304 2 103.7 9.86537e-05 2768 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.45786e-06 8304 2 103.7 9.84884e-05 2768 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.51326e-06 8304 2 103.7 0.000102634 2768 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.20587e-06 8304 2 103.7 0.000101751 2768 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.67212e-06 8304 2 103.7 0.000103963 2768 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.12278e-06 8304 2 103.7 8.92212e-05 2768 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.31829e-06 8304 2 103.7 9.86231e-05 2768 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.09515e-06 8304 2 103.7 9.28447e-05 2768 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.18506e-06 8304 2 103.7 0.000100193 2768 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.26523e-06 8304 2 103.7 9.28407e-05 2768 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.21344e-06 8304 2 103.7 0.000102396 2768 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.31491e-06 8304 2 103.7 9.82279e-05 2768 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.38099e-06 8304 2 103.7 9.62679e-05 2768 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.26487e-06 8304 2 103.7 9.48209e-05 2768 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.27765e-06 8304 2 103.7 0.000119751 2768 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.19799e-06 8304 2 103.7 9.78338e-05 2768 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.55462e-06 8304 2 103.7 0.000103197 2768 3000000 3000000 -824.99694 143908.11 1.3942094 299.94307 46.410461 61.832772 0 0 29176.825 -19810.477 -320.88394 -277677.41 -268202.82 6576.8033 Loop time of 77443.5 on 8 procs for 3000000 steps with 10381 atoms Performance: 3.347 ns/day, 7.171 hours/ns, 38.738 timesteps/s 98.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8614 | 42641 | 60700 |9656.8 | 55.06 Bond | 3.6221 | 16.581 | 28.513 | 200.5 | 0.02 Kspace | 11255 | 29345 | 63413 |11653.8 | 37.89 Neigh | 3051 | 3055.2 | 3060 | 5.6 | 3.95 Comm | 743.7 | 861.29 | 946.53 | 242.3 | 1.11 Output | 0.025913 | 0.029209 | 0.032196 | 1.2 | 0.00 Modify | 1367.4 | 1431.3 | 1510.2 | 133.6 | 1.85 Other | | 92.87 | | | 0.12 Nlocal: 1297.62 ave 1621 max 564 min Histogram: 2 0 0 0 0 0 0 0 2 4 Nghost: 10494.4 ave 13102 max 8347 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 593623 ave 846520 max 112073 min Histogram: 2 0 0 0 0 0 0 1 3 2 Total # of neighbors = 4748984 Ave neighs/atom = 457.46884 Ave special neighs/atom = 1.6595704 Neighbor list builds = 148931 Dangerous builds = 0 undump sci restart 0 dump sci all custom 3000000 2.5.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) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.55462e-06 8304 2 103.7 0.000103197 2768 Per MPI rank memory allocation (min/avg/max) = 14.07 | 16.47 | 17.76 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 3000000 3000000 -824.32166 143908.11 1.3942094 299.94307 46.410461 61.832772 0 0 29176.825 -19810.477 -320.88394 -277677.41 -268202.82 6576.8033 Loop time of 3.22925e-06 on 8 procs for 0 steps with 10381 atoms 127.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.229e-06 | | |100.00 Nlocal: 1297.62 ave 1621 max 564 min Histogram: 2 0 0 0 0 0 0 0 2 4 Nghost: 10494.4 ave 13102 max 8347 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 593623 ave 846520 max 112073 min Histogram: 2 0 0 0 0 0 0 1 3 2 Total # of neighbors = 4748984 Ave neighs/atom = 457.46884 Ave special neighs/atom = 1.6595704 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix 4 unfix shaken log 2.6_Custom.out #------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 16 11 neighbor lists, perpetual/occasional/extra = 1 10 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 18.17 | 20.38 | 21.47 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 3000000 3000000 18459.949 143908.11 1.3942094 217.93572 46.410461 61.832772 0 0 29176.824 -19810.45 -320.88394 -277677.41 -268202.79 6576.8033 3000100 3000100 -710.58046 143908.11 1.3942094 274.58517 3643.9831 1643.2606 0 0 30577.995 -27729.809 -320.88394 -277776.91 -269641.48 8286.3545 3000200 3000200 -1536.3919 143908.11 1.3942094 283.07568 3977.7889 2173.0596 0 0 30968.339 -28750.59 -320.88394 -277771.12 -269402.52 8542.5789 3000300 3000300 -1789.4481 143908.11 1.3942094 288.15712 3999.0004 1893.2797 0 0 30948.422 -28179.585 -320.88394 -277740.38 -269079.26 8695.925 3000400 3000400 -1297.6764 143908.11 1.3942094 293.52995 4152.7665 2135.0825 0 0 31228.868 -28576.559 -320.88394 -277763.61 -268823.45 8858.0648 3000500 3000500 -922.45139 143908.11 1.3942094 302.03255 4064.9531 1947.4349 0 0 31091.232 -28147.851 -320.88394 -277755.42 -268799.65 9114.6539 3000600 3000600 -1862.6759 143908.11 1.3942094 302.45983 4153.1507 1933.1637 0 0 30842.457 -27904.663 -320.88394 -277735.29 -268711.18 9127.5483 3000700 3000700 -1345.5684 143908.11 1.3942094 300.80473 4223.6554 2016.3959 0 0 31159.067 -28327.9 -320.88394 -277741.3 -268670.08 9077.6011 3000800 3000800 -1588.9768 143908.11 1.3942094 296.93262 4146.2141 1943.0387 0 0 31016.805 -28084.54 -320.88394 -277725.19 -268703.67 8960.7496 3000900 3000900 -1560.7161 143908.11 1.3942094 296.06536 4270.2289 2003.1818 0 0 31193.13 -28536.839 -320.88394 -277754.14 -268824.44 8934.578 3001000 3001000 -1857.4808 143908.11 1.3942094 299.87789 4254.8534 1931.5397 0 0 31024.245 -28429.731 -320.88394 -277739.49 -268958.59 9049.6314 3001100 3001100 -1538.3852 143908.11 1.3942094 294.90187 4269.0996 2018.9699 0 0 31175.138 -28517.318 -320.88394 -277738.33 -268792.44 8899.4664 3001200 3001200 -1658.9023 143908.11 1.3942094 304.84842 4334.367 2025.9058 0 0 30982.596 -28609.778 -320.88394 -277743.91 -269010.82 9199.6306 3001300 3001300 -1478.722 143908.11 1.3942094 300.58206 4323.9431 2057.9744 0 0 31174.178 -28732.281 -320.88394 -277725.21 -268901.4 9070.8816 3001400 3001400 -1437.9888 143908.11 1.3942094 295.97587 4310.6232 2010.7428 0 0 31255.166 -28740.004 -320.88394 -277732.06 -268895.53 8931.8772 3001500 3001500 -1544.3739 143908.11 1.3942094 298.76972 4277.226 2048.3655 0 0 31043.652 -28654.654 -320.88394 -277740.27 -269025.68 9016.1893 3001600 3001600 -1916.7078 143908.11 1.3942094 298.30382 4470.8312 1961.6531 0 0 31270.817 -28889.687 -320.88394 -277754.75 -268941.13 9002.1294 3001700 3001700 -1519.2165 143908.11 1.3942094 300.0746 4518.6159 2041.032 0 0 31396.366 -29130.014 -320.88394 -277727.49 -268901.49 9055.5677 3001800 3001800 -1219.4955 143908.11 1.3942094 299.93096 4452.9911 2005.4193 0 0 31347.567 -29010.758 -320.88394 -277731.68 -268936.46 9051.2328 3001900 3001900 -1706.4623 143908.11 1.3942094 294.8298 4527.6253 1990.8912 0 0 31459.513 -29164.018 -320.88394 -277730.38 -268916.37 8897.2915 3002000 3002000 -1508.3335 143908.11 1.3942094 300.53546 4499.3681 2069.8928 0 0 31435.82 -29359.404 -320.88394 -277740.38 -269094.7 9069.4752 3002100 3002100 -1724.329 143908.11 1.3942094 300.77458 4666.5022 1988.2421 0 0 31606.606 -29640.332 -320.88394 -277746.63 -269125.61 9076.6912 3002200 3002200 -1540.4283 143908.11 1.3942094 296.53435 4596.5956 2013.2804 0 0 31451.237 -29417.121 -320.88394 -277743.01 -269099.02 8948.731 3002300 3002300 -2226.3297 143908.11 1.3942094 295.11043 4658.4596 2015.775 0 0 31351.637 -29428.311 -320.88394 -277739.3 -269141.74 8905.7602 3002400 3002400 -1272.5234 143908.11 1.3942094 295.58729 4642.7738 2021.3813 0 0 31895.711 -29869.91 -320.88394 -277754.96 -269065 8920.1507 3002500 3002500 -2002.7368 143908.11 1.3942094 300.28719 4730.7756 1989.0047 0 0 31341.776 -29347.112 -320.88394 -277747.77 -269033.33 9061.9829 3002600 3002600 -1672.0023 143908.11 1.3942094 297.78449 4794.6979 2086.7869 0 0 31646.382 -29756.964 -320.88394 -277743.4 -268972.5 8986.4572 3002700 3002700 -1597.8945 143908.11 1.3942094 301.73744 4735.0663 2022.3976 0 0 31539.35 -29699.839 -320.88394 -277749.43 -269152.45 9105.7484 3002800 3002800 -1562.3049 143908.11 1.3942094 291.83893 4569.6939 1947.1362 0 0 31395.149 -29151.726 -320.88394 -277743.8 -268983.55 8807.0337 3002900 3002900 -1366.1453 143908.11 1.3942094 296.60077 4596.4946 2156.7169 0 0 31550.405 -29590.14 -320.88394 -277739.92 -269026.44 8950.7353 3003000 3003000 -1235.1685 143908.11 1.3942094 302.68917 4615.6449 2097.3919 0 0 31633.229 -29621.14 -320.88394 -277752.28 -269027.15 9134.4693 3003100 3003100 -1882.6324 143908.11 1.3942094 301.3567 4701.837 2037.593 0 0 31434.299 -29478.563 -320.88394 -277750.21 -269055.04 9094.2584 3003200 3003200 -1863.4552 143908.11 1.3942094 300.25055 4715.8032 2121.0251 0 0 31366.924 -29578.317 -320.88394 -277752.41 -269126.97 9060.8774 3003300 3003300 -2074.9903 143908.11 1.3942094 296.65466 4672.9619 2062.9612 0 0 31336.569 -29439.325 -320.88394 -277748.42 -269115.25 8952.3615 3003400 3003400 -1668.5898 143908.11 1.3942094 295.34521 4593.0246 2073.4974 0 0 31375.228 -29391.431 -320.88394 -277740.59 -269090.27 8912.8455 3003500 3003500 -1750.4189 143908.11 1.3942094 298.68707 4688.5642 2055.9481 0 0 31394.653 -29410.903 -320.88394 -277739.13 -269010.87 9013.6951 3003600 3003600 -849.13258 143908.11 1.3942094 300.55629 4526.3782 2092.756 0 0 31633.599 -29527.02 -320.88394 -277736.52 -269010.81 9070.1038 3003700 3003700 -2068.8677 143908.11 1.3942094 298.47332 4835.0212 2108.309 0 0 31427.626 -29612.961 -320.88394 -277749.69 -268991.7 9007.2445 3003800 3003800 -1919.5036 143908.11 1.3942094 296.07242 4780.2268 2094.1508 0 0 31396.553 -29565.018 -320.88394 -277749.19 -269043.27 8934.791 3003900 3003900 -1492.0273 143908.11 1.3942094 297.40973 4717.6635 2082.8871 0 0 31648.078 -29808.272 -320.88394 -277740.86 -269100.5 8975.148 3004000 3004000 -1241.1783 143908.11 1.3942094 299.53822 4680.5509 2106.2725 0 0 31618.21 -29796.927 -320.88394 -277740.56 -269132.45 9039.3808 3004100 3004100 -2192.0462 143908.11 1.3942094 301.53861 4809.2762 2012.5932 0 0 31325.249 -29523.139 -320.88394 -277764.01 -269140.03 9099.7482 3004200 3004200 -1600.6187 143908.11 1.3942094 299.99459 4677.2209 2032.4961 0 0 31434.403 -29512.33 -320.88394 -277746.14 -269114.35 9053.153 3004300 3004300 -2395.0593 143908.11 1.3942094 298.43707 4904.5039 2027.5887 0 0 31269.914 -29577.156 -320.88394 -277735.88 -269111.03 9006.1507 3004400 3004400 -2202.168 143908.11 1.3942094 299.14396 4852.1495 2044.4169 0 0 31271.428 -29594.016 -320.88394 -277760.85 -269186.87 9027.4829 3004500 3004500 -1845.3807 143908.11 1.3942094 297.94686 4783.6955 2065.796 0 0 31396.58 -29598.974 -320.88394 -277758.69 -269111.59 8991.3571 3004600 3004600 -1714.2507 143908.11 1.3942094 303.17233 4836.4683 2039.0163 0 0 31634.789 -29950.699 -320.88394 -277751.81 -269192.23 9149.05 3004700 3004700 -2117.6738 143908.11 1.3942094 301.97685 4891.7437 1999.3858 0 0 31429.381 -29807.821 -320.88394 -277765.75 -269253.06 9112.973 3004800 3004800 -1497.3088 143908.11 1.3942094 298.47874 4797.2819 2012.3913 0 0 31589.729 -29935.536 -320.88394 -277755.99 -269292.13 9007.4082 3004900 3004900 -1707.7286 143908.11 1.3942094 297.26843 4842.67 1992.9022 0 0 31443.217 -29759.296 -320.88394 -277753.44 -269233.95 8970.8838 3005000 3005000 -1664.6228 143908.11 1.3942094 295.46947 4774.7359 2099.2657 0 0 31426.694 -29679.483 -320.88394 -277754.38 -269133.17 8916.5952 3005100 3005100 -1635.059 143908.11 1.3942094 300.66289 4922.5671 2007.7143 0 0 31689.528 -29971.622 -320.88394 -277751.02 -269102.84 9073.3207 3005200 3005200 -1365.0269 143908.11 1.3942094 301.91032 4921.3917 2047.6273 0 0 31726.738 -30075.352 -320.88394 -277736.1 -269115.7 9110.9655 3005300 3005300 -1427.5846 143908.11 1.3942094 304.90153 4792.5252 2087.9853 0 0 31533.652 -29938.733 -320.88394 -277746.79 -269271.36 9201.2333 3005400 3005400 -1771.2853 143908.11 1.3942094 296.37728 4919.1292 2022.2153 0 0 31618.982 -29927.987 -320.88394 -277752.54 -269120.2 8943.9907 3005500 3005500 -1465.3534 143908.11 1.3942094 299.58042 4839.8995 1996.6368 0 0 31475.074 -29812.005 -320.88394 -277759.55 -269259.95 9040.6544 3005600 3005600 -1589.5449 143908.11 1.3942094 296.63458 4992.0751 2110.9657 0 0 31881.242 -30405.738 -320.88394 -277744.98 -269166.43 8951.7555 3005700 3005700 -1131.0199 143908.11 1.3942094 297.86664 4925.066 2101.6628 0 0 31945.335 -30379.648 -320.88394 -277754.86 -269162.45 8988.9364 3005800 3005800 -1846.7214 143908.11 1.3942094 302.32257 5005.6458 2022.0671 0 0 31765.727 -30192.135 -320.88394 -277728.94 -269127.63 9123.4063 3005900 3005900 -1434.3915 143908.11 1.3942094 302.68924 4988.7709 2073.6656 0 0 31824.424 -30327.32 -320.88394 -277745.77 -269186.23 9134.4714 3006000 3006000 -1560.5048 143908.11 1.3942094 297.89029 4925.3416 2027.8397 0 0 31931.931 -30340.206 -320.88394 -277747.94 -269203.03 8989.6501 3006100 3006100 -1653.4944 143908.11 1.3942094 299.31628 5012.349 2090.9139 0 0 31888.272 -30536.682 -320.88394 -277753.23 -269298.38 9032.683 3006200 3006200 -1539.7764 143908.11 1.3942094 298.57923 4844.1779 2175.2328 0 0 31584.996 -30190.425 -320.88394 -277748.61 -269334.63 9010.4408 3006300 3006300 -1677.5109 143908.11 1.3942094 298.43636 4894.8531 2040.783 0 0 31656.084 -30151.625 -320.88394 -277749.91 -269309.81 9006.1293 3006400 3006400 -1749.0388 143908.11 1.3942094 297.64112 4930.8371 2128.4862 0 0 31661.056 -30092.662 -320.88394 -277750.23 -269122.52 8982.1307 3006500 3006500 -1926.4613 143908.11 1.3942094 299.94165 4946.3616 2113.4214 0 0 31700.567 -30114.007 -320.88394 -277745.83 -269099.49 9051.5553 3006600 3006600 -1450.5988 143908.11 1.3942094 299.39919 4887.2002 2113.6183 0 0 31688.355 -30132.138 -320.88394 -277737.22 -269180.18 9035.1853 3006700 3006700 -1933.6788 143908.11 1.3942094 301.30654 4904.1919 2067.4725 0 0 31342.209 -29939.824 -320.88394 -277753.8 -269379.75 9092.7447 3006800 3006800 -1358.546 143908.11 1.3942094 295.21891 4855.4675 2069.1376 0 0 31829.063 -30214.49 -320.88394 -277750.74 -269211.56 8909.0339 3006900 3006900 -1754.7888 143908.11 1.3942094 298.21383 4923.1649 2084.1037 0 0 31824.262 -30375.057 -320.88394 -277748.72 -269292.24 8999.4137 3007000 3007000 -1821.7795 143908.11 1.3942094 298.21429 4924.867 2177.3662 0 0 31640.492 -30296.389 -320.88394 -277749.83 -269303.49 8999.4275 3007100 3007100 -1825.7395 143908.11 1.3942094 295.03891 4865.4681 2060.0819 0 0 31451.751 -29913.974 -320.88394 -277745.41 -269282.08 8903.602 3007200 3007200 -1565.4429 143908.11 1.3942094 297.02913 4816.5157 2129.6653 0 0 31539.648 -30048.858 -320.88394 -277754.04 -269317.07 8963.6622 3007300 3007300 -2179.1683 143908.11 1.3942094 302.6442 4968.9453 2107.0116 0 0 31509.968 -30165.966 -320.88394 -277744 -269324.04 9133.1122 3007400 3007400 -2402.9985 143908.11 1.3942094 298.55582 5063.6484 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1.3942094 302.609 4974.7282 2077.5922 0 0 31482.162 -30175.569 -320.88394 -277752.44 -269393.53 9132.0501 3049100 3049100 -1463.5468 143908.11 1.3942094 302.6463 4972.0041 2090.8105 0 0 31753.406 -30553.443 -320.88394 -277762.74 -269499.96 9133.1755 3049200 3049200 -1911.3209 143908.11 1.3942094 294.6186 4968.0344 2041.2964 0 0 31441.784 -30097.586 -320.88394 -277749.34 -269395.81 8890.9179 3049300 3049300 -1762.3156 143908.11 1.3942094 296.48402 4955.3149 2054.0968 0 0 31691.284 -30395.474 -320.88394 -277749.19 -269443.97 8947.2121 3049400 3049400 -1840.6244 143908.11 1.3942094 301.54994 4997.2897 2041.7721 0 0 31606.83 -30366.379 -320.88394 -277757.84 -269478.33 9100.09 3049500 3049500 -1211.8876 143908.11 1.3942094 302.96986 4909.2804 2084.2902 0 0 31641.461 -30326.093 -320.88394 -277746.54 -269437.6 9142.9398 3049600 3049600 -2845.4053 143908.11 1.3942094 295.18004 5233.7403 2048.3558 0 0 31524.591 -30338.939 -320.88394 -277756.55 -269288.8 8907.8608 3049700 3049700 -2615.953 143908.11 1.3942094 298.58757 5026.3883 2026.0438 0 0 31438.618 -30302.014 -320.88394 -277753.72 -269564.68 9010.6925 3049800 3049800 -2101.9805 143908.11 1.3942094 296.68216 4861.8861 1999.0167 0 0 31233.557 -29851.003 -320.88394 -277766.15 -269522.7 8953.1914 3049900 3049900 -1875.7586 143908.11 1.3942094 298.9498 4972.4924 2058.1295 0 0 31690.009 -30438.884 -320.88394 -277746.67 -269464.93 9021.6237 3050000 3050000 -1897.2889 143908.11 1.3942094 297.93154 4943.1184 2127.4472 0 0 31450.254 -30116.826 -320.88394 -277750.12 -269346.13 8990.8949 3050100 3050100 -2109.896 143908.11 1.3942094 301.41955 4995.6469 2058.1402 0 0 31596.831 -30358.228 -320.88394 -277751.4 -269459.01 9096.155 3050200 3050200 -1979.1492 143908.11 1.3942094 297.81321 4864.8417 2127.6418 0 0 31569.758 -30221.155 -320.88394 -277752.35 -269411.26 8987.324 3050300 3050300 -2329.5371 143908.11 1.3942094 299.21806 5083.7102 2101.4345 0 0 31548.314 -30407.965 -320.88394 -277742.81 -269417.32 9029.719 3050400 3050400 -2314.2649 143908.11 1.3942094 299.5217 5008.1382 2105.6915 0 0 31445.093 -30220.817 -320.88394 -277751.85 -269413.75 9038.8823 3050500 3050500 -2507.9627 143908.11 1.3942094 298.01062 5046.6761 2101.9536 0 0 31403.36 -30208.696 -320.88394 -277751.77 -269408.48 8993.2813 3050600 3050600 -1738.4258 143908.11 1.3942094 296.32266 4916.7641 2080.9386 0 0 31568.552 -30219.261 -320.88394 -277758.73 -269411.74 8942.3426 3050700 3050700 -1974.727 143908.11 1.3942094 297.48439 4982.847 2060.5527 0 0 31598.876 -30375.249 -320.88394 -277755.18 -269488.15 8977.4008 3050800 3050800 -2286.3453 143908.11 1.3942094 297.32587 4994.1613 2143.5068 0 0 31384.964 -30216.571 -320.88394 -277764.37 -269458.31 8972.6172 3050900 3050900 -1843.754 143908.11 1.3942094 301.74963 4985.0482 2088.0137 0 0 31582.619 -30408.469 -320.88394 -277758.88 -269511.67 9106.1161 3051000 3051000 -1986.6508 143908.11 1.3942094 297.53041 4960.0693 2112.413 0 0 31620.182 -30229.436 -320.88394 -277743.78 -269280.55 8978.7898 3051100 3051100 -1719.9952 143908.11 1.3942094 302.4273 5017.2005 2137.4042 0 0 31870.95 -30636.777 -320.88394 -277743.56 -269354.78 9126.5667 3051200 3051200 -1290.4479 143908.11 1.3942094 298.89937 4893.9006 2055.3056 0 0 31722.952 -30366.508 -320.88394 -277755.92 -269450.27 9020.1017 3051300 3051300 -1779.0468 143908.11 1.3942094 298.66447 4970.3753 2056.915 0 0 31541.593 -30349.616 -320.88394 -277750.65 -269531.38 9013.0132 3051400 3051400 -1596.7995 143908.11 1.3942094 293.54449 4990.2774 2146.8131 0 0 31830.756 -30670.433 -320.88394 -277763.05 -269465.63 8858.5037 3051500 3051500 -1929.3203 143908.11 1.3942094 299.24956 5037.0889 2055.4613 0 0 31884.098 -30836.405 -320.88394 -277757.99 -269617.75 9030.6698 3051600 3051600 -2046.4537 143908.11 1.3942094 296.78547 4982.4904 2054.8524 0 0 31576.89 -30307.52 -320.88394 -277762.86 -269456.15 8956.309 3051700 3051700 -1843.4262 143908.11 1.3942094 302.17923 4949.509 2152.5883 0 0 31590.148 -30390.939 -320.88394 -277759.94 -269458.63 9119.0804 3051800 3051800 -2049.2794 143908.11 1.3942094 298.09361 5049.4375 2189.0999 0 0 31689.772 -30475.27 -320.88394 -277750.08 -269297.04 8995.7859 3051900 3051900 -2319.5724 143908.11 1.3942094 298.95676 4982.2767 2097.8127 0 0 31498.676 -30226.638 -320.88394 -277742.17 -269390.04 9021.8337 3052000 3052000 -1568.0338 143908.11 1.3942094 295.43564 4892.471 2052.9792 0 0 31723.019 -30421.523 -320.88394 -277762.54 -269515.6 8915.5744 3052100 3052100 -1730.9298 143908.11 1.3942094 295.52692 4823.1498 2008.3869 0 0 31644.585 -30284.105 -320.88394 -277746.29 -269554.27 8918.329 3052200 3052200 -2206.3673 143908.11 1.3942094 295.78486 5041.0804 2049.1533 0 0 31709.681 -30516.065 -320.88394 -277752.12 -269468.27 8926.113 3052300 3052300 -1923.024 143908.11 1.3942094 298.17406 4889.6757 2166.2325 0 0 31451.213 -30184.461 -320.88394 -277736.6 -269413.95 8998.2137 3052400 3052400 -1666.5986 143908.11 1.3942094 301.36527 4924.8509 2162.5352 0 0 31570.915 -30381.044 -320.88394 -277743.71 -269466.46 9094.5171 3052500 3052500 -1677.4585 143908.11 1.3942094 296.57555 4940.6827 2116.8716 0 0 31681.452 -30355.81 -320.88394 -277759.4 -269376.21 8949.9742 3052600 3052600 -1965.547 143908.11 1.3942094 297.82009 5018.9783 2131.9589 0 0 31688.779 -30532.711 -320.88394 -277746.31 -269439.3 8987.5315 3052700 3052700 -1253.7348 143908.11 1.3942094 299.57885 4840.7784 2128.0354 0 0 31734.565 -30465.914 -320.88394 -277748.6 -269511.13 9040.6068 3052800 3052800 -2180.8001 143908.11 1.3942094 298.01844 5086.8721 2112.9976 0 0 31705.294 -30624.462 -320.88394 -277757.81 -269477.11 8993.5174 3052900 3052900 -2179.9577 143908.11 1.3942094 298.74035 4970.7345 2129.8579 0 0 31669.658 -30498.981 -320.88394 -277749.57 -269478.3 9015.3028 3053000 3053000 -1512.7014 143908.11 1.3942094 304.431 4958.6562 2072.5986 0 0 31679.734 -30518.66 -320.88394 -277758.05 -269565.72 9187.0337 3053100 3053100 -2088.9335 143908.11 1.3942094 302.46785 5043.0137 2088.1322 0 0 31757.966 -30513.835 -320.88394 -277745.76 -269370.49 9127.7903 3053200 3053200 -1540.4557 143908.11 1.3942094 301.4182 4978.9621 2200.5992 0 0 31669.806 -30444.517 -320.88394 -277756.32 -269351.47 9096.1143 3053300 3053300 -1171.1409 143908.11 1.3942094 298.77589 4949.2133 2069.9432 0 0 31900.2 -30615.871 -320.88394 -277757 -269453.52 9016.3753 3053400 3053400 -1376.1138 143908.11 1.3942094 295.33069 4879.9878 2151.6998 0 0 31626.192 -30340.561 -320.88394 -277751.99 -269434.67 8912.4072 3053500 3053500 -1869.6582 143908.11 1.3942094 298.22789 4907.3503 2053.7764 0 0 31502.106 -30242.052 -320.88394 -277741.6 -269520.42 8999.8381 3053600 3053600 -1873.0714 143908.11 1.3942094 302.34219 5003.6154 2175.2568 0 0 31653.552 -30671.745 -320.88394 -277743.94 -269583.27 9123.9983 3053700 3053700 -1643.8163 143908.11 1.3942094 298.43628 4893.1139 2157.9171 0 0 31572.279 -30246.033 -320.88394 -277757.74 -269380.46 9006.1267 3053800 3053800 -2402.0837 143908.11 1.3942094 303.44774 4990.565 2114.7037 0 0 31387.737 -30139.674 -320.88394 -277763.05 -269409.72 9157.3611 3053900 3053900 -1771.8056 143908.11 1.3942094 300.38495 4956.97 2103.7425 0 0 31545.928 -30232.147 -320.88394 -277754.14 -269379.65 9064.9331 3054000 3054000 -1930.0566 143908.11 1.3942094 296.39037 5014.6083 2134.1921 0 0 31555.197 -30364.514 -320.88394 -277773.08 -269433.59 8944.3859 3054100 3054100 -2263.5747 143908.11 1.3942094 298.56432 5018.6252 2171.9589 0 0 31588.851 -30563.984 -320.88394 -277752.43 -269536.98 9009.9908 3054200 3054200 -2873.7205 143908.11 1.3942094 298.97395 5083.48 2151.2852 0 0 31398.748 -30400.76 -320.88394 -277762.81 -269530.06 9022.3525 3054300 3054300 -1911.5593 143908.11 1.3942094 296.6743 4966.663 2081.9801 0 0 31431.559 -30096.859 -320.88394 -277756.08 -269372.74 8952.9542 3054400 3054400 -2165.4644 143908.11 1.3942094 305.71634 5046.2261 2040.3712 0 0 31450.557 -30274.183 -320.88394 -277750.19 -269487.22 9225.8223 3054500 3054500 -1857.7509 143908.11 1.3942094 300.30511 4981.6483 2079.3724 0 0 31600.407 -30275.832 -320.88394 -277761.32 -269375.72 9062.5238 3054600 3054600 -2397.3708 143908.11 1.3942094 296.77689 5080.8427 2098.4043 0 0 31490.393 -30243.388 -320.88394 -277757.07 -269330.82 8956.0502 3054700 3054700 -1509.6427 143908.11 1.3942094 294.64379 4939.8266 2152.125 0 0 31584.157 -30247.085 -320.88394 -277750.63 -269321.6 8891.6781 3054800 3054800 -2176.2634 143908.11 1.3942094 297.13603 5083.9934 2144.1602 0 0 31560.353 -30438.827 -320.88394 -277750.05 -269400.37 8966.8881 3054900 3054900 -2156.9099 143908.11 1.3942094 297.46938 5004.6893 2114.3097 0 0 31360.595 -30126.234 -320.88394 -277768.37 -269415.01 8976.9479 3055000 3055000 -2634.8959 143908.11 1.3942094 299.68751 5209.4988 2191.289 0 0 31543 -30612.028 -320.88394 -277757.8 -269426.04 9043.8862 3055100 3055100 -2144.9534 143908.11 1.3942094 297.6804 5000.8038 2099.7822 0 0 31496.606 -30248.613 -320.88394 -277741.68 -269393.1 8983.3161 3055200 3055200 -2034.0081 143908.11 1.3942094 297.88162 5024.7078 2074.4182 0 0 31530.928 -30364.63 -320.88394 -277749.31 -269483.89 8989.3883 3055300 3055300 -2046.7422 143908.11 1.3942094 295.38976 5200.8968 2058.5256 0 0 31784.683 -30744.316 -320.88394 -277755.3 -269455.51 8914.1897 3055400 3055400 -2199.3091 143908.11 1.3942094 297.81673 5078.2537 2108.3886 0 0 31737.319 -30715.443 -320.88394 -277746.82 -269538.3 8987.4303 3055500 3055500 -1654.8257 143908.11 1.3942094 296.90789 5070.249 2212.0908 0 0 31872.048 -30823.647 -320.88394 -277770.65 -269439.91 8960.0035 3055600 3055600 -2087.5502 143908.11 1.3942094 298.51816 5029.5912 2115.3903 0 0 31469.079 -30246.161 -320.88394 -277750.5 -269382.6 9008.5978 3055700 3055700 -2037.8017 143908.11 1.3942094 303.13554 5098.1724 2133.7412 0 0 31649.059 -30548.184 -320.88394 -277759.22 -269426.43 9147.9397 3055800 3055800 -2322.8062 143908.11 1.3942094 296.10536 5065.6574 2148.5906 0 0 31459.583 -30189.415 -320.88394 -277760.54 -269276.12 8935.7848 3055900 3055900 -2566.5921 143908.11 1.3942094 297.31495 5031.1282 2024.387 0 0 31421.379 -30239.264 -320.88394 -277755.33 -269517.7 8972.2875 3056000 3056000 -2031.6648 143908.11 1.3942094 295.24299 5062.3608 2029.5732 0 0 31734.926 -30586.656 -320.88394 -277732.96 -269492.76 8909.7607 3056100 3056100 -1336.4338 143908.11 1.3942094 296.4217 4886.3343 2130.3587 0 0 31716.764 -30474.634 -320.88394 -277759.59 -269500.77 8945.3313 3056200 3056200 -1831.5022 143908.11 1.3942094 297.53461 5014.4522 2116.8646 0 0 31652.592 -30458.877 -320.88394 -277748.38 -269423.35 8978.9164 3056300 3056300 -1788.0108 143908.11 1.3942094 300.73567 5001.1807 2073.6563 0 0 31621.533 -30305.538 -320.88394 -277758.77 -269367.93 9075.5172 3056400 3056400 -2448.2097 143908.11 1.3942094 300.63552 5093.3166 2048.9021 0 0 31321.713 -30119.999 -320.88394 -277749.36 -269405.43 9072.4947 3056500 3056500 -1753.5847 143908.11 1.3942094 299.32216 5053.6158 2145.4413 0 0 31833.028 -30711.587 -320.88394 -277751.89 -269431.39 9032.8606 3056600 3056600 -2256.8998 143908.11 1.3942094 297.66392 5021.8729 2132.973 0 0 31501.802 -30390.994 -320.88394 -277756.86 -269491.21 8982.8187 3056700 3056700 -1238.4076 143908.11 1.3942094 294.02751 4940.1947 2105.3628 0 0 31740.441 -30470.833 -320.88394 -277763.42 -269448.26 8873.08 3056800 3056800 -1614.8409 143908.11 1.3942094 297.58788 4975.8685 2081.7459 0 0 31816.932 -30637.28 -320.88394 -277756.51 -269519.24 8980.5239 3056900 3056900 -1734.3101 143908.11 1.3942094 296.21936 5058.5067 2173.3381 0 0 31764.337 -30508.028 -320.88394 -277761.87 -269273.72 8939.2251 3057000 3057000 -1725.2861 143908.11 1.3942094 300.86408 5027.8547 2069.5822 0 0 31762.248 -30414.257 -320.88394 -277762.82 -269317.39 9079.3921 ERROR on proc 2: Angle atoms 4504 4502 4503 missing on proc 2 at step 3057027 (../ntopo_angle_all.cpp:64) Last command: run 150000 ***** Error running LAMMPS parallel with Intel MPI #!/bin/bash cd "/home/medea/MD/TaskServer/Tasks/localhost-32000-task00683" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64:/home/medea/MD/Linux-x86_64:$LD_LIBRARY_PATH" export PLUMED_KERNEL="/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/libplumedKernel.so" "/home/medea/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -np 8 "/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/LAMMPS" -in input.dat application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 *****