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 (36.8271 36.8271 104.1)
2 by 2 by 8 MPI processor grid
reading atoms ...
10808 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning impropers ...
4 = max impropers/atom
reading bonds ...
5748 bonds
reading angles ...
2998 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 = 0.047 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 1285 1286 1295 1296
260 atoms in group fixed
group fixed id 1305 1306 1315 1316 1325 1326 1335 1336 1345 1346
270 atoms in group fixed
group fixed id 1355 1356 1365 1366 1375 1376 1385 1386 1395 1396
280 atoms in group fixed
group fixed id 1405 1406 1415 1416 1425 1426 1435 1436 1445 1446
290 atoms in group fixed
group fixed id 1455 1456 1465 1466 1475 1476 1485 1486 1495 1496
300 atoms in group fixed
group fixed id 1505 1506 1515 1516 1525 1526 1535 1536 1545 1546
310 atoms in group fixed
group fixed id 1555 1556 1565 1566 1575 1576 1585 1586 1595 1596
320 atoms in group fixed
group fixed id 1605 1606 1615 1616
324 atoms in group fixed
group movable subtract all fixed
10484 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_Layer2 id 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290
1290 atoms in group subset_Layer2
group subset_Layer2 id 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300
1300 atoms in group subset_Layer2
group subset_Layer2 id 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310
1310 atoms in group subset_Layer2
group subset_Layer2 id 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320
1320 atoms in group subset_Layer2
group subset_Layer2 id 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330
1330 atoms in group subset_Layer2
group subset_Layer2 id 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340
1340 atoms in group subset_Layer2
group subset_Layer2 id 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350
1350 atoms in group subset_Layer2
group subset_Layer2 id 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360
1360 atoms in group subset_Layer2
group subset_Layer2 id 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370
1370 atoms in group subset_Layer2
group subset_Layer2 id 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380
1380 atoms in group subset_Layer2
group subset_Layer2 id 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390
1390 atoms in group subset_Layer2
group subset_Layer2 id 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400
1400 atoms in group subset_Layer2
group subset_Layer2 id 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410
1410 atoms in group subset_Layer2
group subset_Layer2 id 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420
1420 atoms in group subset_Layer2
group subset_Layer2 id 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430
1430 atoms in group subset_Layer2
group subset_Layer2 id 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440
1440 atoms in group subset_Layer2
group subset_Layer2 id 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450
1450 atoms in group subset_Layer2
group subset_Layer2 id 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460
1460 atoms in group subset_Layer2
group subset_Layer2 id 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470
1470 atoms in group subset_Layer2
group subset_Layer2 id 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480
1480 atoms in group subset_Layer2
group subset_Layer2 id 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490
1490 atoms in group subset_Layer2
group subset_Layer2 id 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500
1500 atoms in group subset_Layer2
group subset_Layer2 id 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510
1510 atoms in group subset_Layer2
group subset_Layer2 id 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520
1520 atoms in group subset_Layer2
group subset_Layer2 id 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530
1530 atoms in group subset_Layer2
group subset_Layer2 id 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540
1540 atoms in group subset_Layer2
group subset_Layer2 id 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550
1550 atoms in group subset_Layer2
group subset_Layer2 id 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560
1560 atoms in group subset_Layer2
group subset_Layer2 id 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570
1570 atoms in group subset_Layer2
group subset_Layer2 id 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580
1580 atoms in group subset_Layer2
group subset_Layer2 id 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590
1590 atoms in group subset_Layer2
group subset_Layer2 id 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600
1600 atoms in group subset_Layer2
group subset_Layer2 id 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610
1610 atoms in group subset_Layer2
group subset_Layer2 id 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620
1620 atoms in group subset_Layer2
group subset_Layer1 id 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630
10 atoms in group subset_Layer1
group subset_Layer1 id 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640
20 atoms in group subset_Layer1
group subset_Layer1 id 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650
30 atoms in group subset_Layer1
group subset_Layer1 id 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660
40 atoms in group subset_Layer1
group subset_Layer1 id 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670
50 atoms in group subset_Layer1
group subset_Layer1 id 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680
60 atoms in group subset_Layer1
group subset_Layer1 id 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690
70 atoms in group subset_Layer1
group subset_Layer1 id 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700
80 atoms in group subset_Layer1
group subset_Layer1 id 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710
90 atoms in group subset_Layer1
group subset_Layer1 id 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720
100 atoms in group subset_Layer1
group subset_Layer1 id 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730
110 atoms in group subset_Layer1
group subset_Layer1 id 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740
120 atoms in group subset_Layer1
group subset_Layer1 id 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750
130 atoms in group subset_Layer1
group subset_Layer1 id 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760
140 atoms in group subset_Layer1
group subset_Layer1 id 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770
150 atoms in group subset_Layer1
group subset_Layer1 id 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780
160 atoms in group subset_Layer1
group subset_Layer1 id 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790
170 atoms in group subset_Layer1
group subset_Layer1 id 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800
180 atoms in group subset_Layer1
group subset_Layer1 id 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810
190 atoms in group subset_Layer1
group subset_Layer1 id 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820
200 atoms in group subset_Layer1
group subset_Layer1 id 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830
210 atoms in group subset_Layer1
group subset_Layer1 id 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840
220 atoms in group subset_Layer1
group subset_Layer1 id 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850
230 atoms in group subset_Layer1
group subset_Layer1 id 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860
240 atoms in group subset_Layer1
group subset_Layer1 id 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870
250 atoms in group subset_Layer1
group subset_Layer1 id 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880
260 atoms in group subset_Layer1
group subset_Layer1 id 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890
270 atoms in group subset_Layer1
group subset_Layer1 id 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900
280 atoms in group subset_Layer1
group subset_Layer1 id 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910
290 atoms in group subset_Layer1
group subset_Layer1 id 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920
300 atoms in group subset_Layer1
group subset_Layer1 id 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930
310 atoms in group subset_Layer1
group subset_Layer1 id 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940
320 atoms in group subset_Layer1
group subset_Layer1 id 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950
330 atoms in group subset_Layer1
group subset_Layer1 id 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960
340 atoms in group subset_Layer1
group subset_Layer1 id 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970
350 atoms in group subset_Layer1
group subset_Layer1 id 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980
360 atoms in group subset_Layer1
group subset_Layer1 id 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990
370 atoms in group subset_Layer1
group subset_Layer1 id 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000
380 atoms in group subset_Layer1
group subset_Layer1 id 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010
390 atoms in group subset_Layer1
group subset_Layer1 id 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020
400 atoms in group subset_Layer1
group subset_Layer1 id 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030
410 atoms in group subset_Layer1
group subset_Layer1 id 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040
420 atoms in group subset_Layer1
group subset_Layer1 id 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050
430 atoms in group subset_Layer1
group subset_Layer1 id 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060
440 atoms in group subset_Layer1
group subset_Layer1 id 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070
450 atoms in group subset_Layer1
group subset_Layer1 id 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080
460 atoms in group subset_Layer1
group subset_Layer1 id 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090
470 atoms in group subset_Layer1
group subset_Layer1 id 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100
480 atoms in group subset_Layer1
group subset_Layer1 id 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110
490 atoms in group subset_Layer1
group subset_Layer1 id 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120
500 atoms in group subset_Layer1
group subset_Layer1 id 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130
510 atoms in group subset_Layer1
group subset_Layer1 id 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140
520 atoms in group subset_Layer1
group subset_Layer1 id 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150
530 atoms in group subset_Layer1
group subset_Layer1 id 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160
540 atoms in group subset_Layer1
group subset_Layer1 id 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170
550 atoms in group subset_Layer1
group subset_Layer1 id 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180
560 atoms in group subset_Layer1
group subset_Layer1 id 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190
570 atoms in group subset_Layer1
group subset_Layer1 id 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200
580 atoms in group subset_Layer1
group subset_Layer1 id 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210
590 atoms in group subset_Layer1
group subset_Layer1 id 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220
600 atoms in group subset_Layer1
group subset_Layer1 id 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230
610 atoms in group subset_Layer1
group subset_Layer1 id 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240
620 atoms in group subset_Layer1
group subset_Layer1 id 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250
630 atoms in group subset_Layer1
group subset_Layer1 id 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260
640 atoms in group subset_Layer1
group subset_Layer1 id 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270
650 atoms in group subset_Layer1
group subset_Layer1 id 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280
660 atoms in group subset_Layer1
group subset_Layer1 id 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290
670 atoms in group subset_Layer1
group subset_Layer1 id 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300
680 atoms in group subset_Layer1
group subset_Layer1 id 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310
690 atoms in group subset_Layer1
group subset_Layer1 id 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320
700 atoms in group subset_Layer1
group subset_Layer1 id 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330
710 atoms in group subset_Layer1
group subset_Layer1 id 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340
720 atoms in group subset_Layer1
group subset_Layer1 id 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350
730 atoms in group subset_Layer1
group subset_Layer1 id 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360
740 atoms in group subset_Layer1
group subset_Layer1 id 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370
750 atoms in group subset_Layer1
group subset_Layer1 id 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380
760 atoms in group subset_Layer1
group subset_Layer1 id 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390
770 atoms in group subset_Layer1
group subset_Layer1 id 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400
780 atoms in group subset_Layer1
group subset_Layer1 id 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410
790 atoms in group subset_Layer1
group subset_Layer1 id 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420
800 atoms in group subset_Layer1
group subset_Layer1 id 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430
810 atoms in group subset_Layer1
group subset_Layer1 id 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440
820 atoms in group subset_Layer1
group subset_Layer1 id 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450
830 atoms in group subset_Layer1
group subset_Layer1 id 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460
840 atoms in group subset_Layer1
group subset_Layer1 id 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470
850 atoms in group subset_Layer1
group subset_Layer1 id 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480
860 atoms in group subset_Layer1
group subset_Layer1 id 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490
870 atoms in group subset_Layer1
group subset_Layer1 id 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500
880 atoms in group subset_Layer1
group subset_Layer1 id 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510
890 atoms in group subset_Layer1
group subset_Layer1 id 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520
900 atoms in group subset_Layer1
group subset_Layer1 id 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530
910 atoms in group subset_Layer1
group subset_Layer1 id 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540
920 atoms in group subset_Layer1
group subset_Layer1 id 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550
930 atoms in group subset_Layer1
group subset_Layer1 id 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560
940 atoms in group subset_Layer1
group subset_Layer1 id 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570
950 atoms in group subset_Layer1
group subset_Layer1 id 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580
960 atoms in group subset_Layer1
group subset_Layer1 id 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590
970 atoms in group subset_Layer1
group subset_Layer1 id 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600
980 atoms in group subset_Layer1
group subset_Layer1 id 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610
990 atoms in group subset_Layer1
group subset_Layer1 id 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620
1000 atoms in group subset_Layer1
group subset_Layer1 id 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630
1010 atoms in group subset_Layer1
group subset_Layer1 id 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640
1020 atoms in group subset_Layer1
group subset_Layer1 id 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650
1030 atoms in group subset_Layer1
group subset_Layer1 id 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660
1040 atoms in group subset_Layer1
group subset_Layer1 id 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670
1050 atoms in group subset_Layer1
group subset_Layer1 id 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680
1060 atoms in group subset_Layer1
group subset_Layer1 id 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690
1070 atoms in group subset_Layer1
group subset_Layer1 id 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700
1080 atoms in group subset_Layer1
group subset_Layer1 id 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710
1090 atoms in group subset_Layer1
group subset_Layer1 id 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720
1100 atoms in group subset_Layer1
group subset_Layer1 id 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730
1110 atoms in group subset_Layer1
group subset_Layer1 id 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740
1120 atoms in group subset_Layer1
group subset_Layer1 id 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750
1130 atoms in group subset_Layer1
group subset_Layer1 id 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760
1140 atoms in group subset_Layer1
group subset_Layer1 id 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770
1150 atoms in group subset_Layer1
group subset_Layer1 id 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780
1160 atoms in group subset_Layer1
group subset_Layer1 id 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790
1170 atoms in group subset_Layer1
group subset_Layer1 id 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800
1180 atoms in group subset_Layer1
group subset_Layer1 id 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810
1190 atoms in group subset_Layer1
group subset_Layer1 id 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820
1200 atoms in group subset_Layer1
group subset_Layer1 id 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830
1210 atoms in group subset_Layer1
group subset_Layer1 id 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840
1220 atoms in group subset_Layer1
group subset_Layer1 id 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850
1230 atoms in group subset_Layer1
group subset_Layer1 id 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860
1240 atoms in group subset_Layer1
group subset_Layer1 id 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870
1250 atoms in group subset_Layer1
group subset_Layer1 id 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880
1260 atoms in group subset_Layer1
group subset_Layer1 id 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890
1270 atoms in group subset_Layer1
group subset_Layer1 id 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900
1280 atoms in group subset_Layer1
group subset_Layer1 id 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910
1290 atoms in group subset_Layer1
group subset_Layer1 id 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920
1300 atoms in group subset_Layer1
group subset_Layer1 id 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930
1310 atoms in group subset_Layer1
group subset_Layer1 id 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940
1320 atoms in group subset_Layer1
group subset_Layer1 id 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950
1330 atoms in group subset_Layer1
group subset_Layer1 id 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960
1340 atoms in group subset_Layer1
group subset_Layer1 id 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970
1350 atoms in group subset_Layer1
group subset_Layer1 id 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980
1360 atoms in group subset_Layer1
group subset_Layer1 id 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990
1370 atoms in group subset_Layer1
group subset_Layer1 id 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000
1380 atoms in group subset_Layer1
group subset_Layer1 id 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010
1390 atoms in group subset_Layer1
group subset_Layer1 id 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020
1400 atoms in group subset_Layer1
group subset_Layer1 id 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030
1410 atoms in group subset_Layer1
group subset_Layer1 id 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040
1420 atoms in group subset_Layer1
group subset_Layer1 id 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050
1430 atoms in group subset_Layer1
group subset_Layer1 id 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060
1440 atoms in group subset_Layer1
group subset_Layer1 id 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070
1450 atoms in group subset_Layer1
group subset_Layer1 id 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080
1460 atoms in group subset_Layer1
group subset_Layer1 id 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090
1470 atoms in group subset_Layer1
group subset_Layer1 id 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100
1480 atoms in group subset_Layer1
group subset_Layer1 id 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110
1490 atoms in group subset_Layer1
group subset_Layer1 id 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120
1500 atoms in group subset_Layer1
group subset_Layer1 id 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130
1510 atoms in group subset_Layer1
group subset_Layer1 id 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140
1520 atoms in group subset_Layer1
group subset_Layer1 id 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150
1530 atoms in group subset_Layer1
group subset_Layer1 id 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160
1540 atoms in group subset_Layer1
group subset_Layer1 id 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170
1550 atoms in group subset_Layer1
group subset_Layer1 id 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180
1560 atoms in group subset_Layer1
group subset_Layer1 id 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190
1570 atoms in group subset_Layer1
group subset_Layer1 id 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200
1580 atoms in group subset_Layer1
group subset_Layer1 id 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210
1590 atoms in group subset_Layer1
group subset_Layer1 id 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220
1600 atoms in group subset_Layer1
group subset_Layer1 id 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230
1610 atoms in group subset_Layer1
group subset_Layer1 id 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240
1620 atoms in group subset_Layer1
group subset_Layer1 id 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250
1630 atoms in group subset_Layer1
group subset_Layer1 id 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260
1640 atoms in group subset_Layer1
group subset_Layer1 id 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270
1650 atoms in group subset_Layer1
group subset_Layer1 id 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280
1660 atoms in group subset_Layer1
group subset_Layer1 id 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290
1670 atoms in group subset_Layer1
group subset_Layer1 id 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300
1680 atoms in group subset_Layer1
group subset_Layer1 id 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310
1690 atoms in group subset_Layer1
group subset_Layer1 id 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320
1700 atoms in group subset_Layer1
group subset_Layer1 id 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330
1710 atoms in group subset_Layer1
group subset_Layer1 id 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340
1720 atoms in group subset_Layer1
group subset_Layer1 id 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350
1730 atoms in group subset_Layer1
group subset_Layer1 id 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360
1740 atoms in group subset_Layer1
group subset_Layer1 id 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370
1750 atoms in group subset_Layer1
group subset_Layer1 id 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380
1760 atoms in group subset_Layer1
group subset_Layer1 id 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390
1770 atoms in group subset_Layer1
group subset_Layer1 id 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400
1780 atoms in group subset_Layer1
group subset_Layer1 id 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410
1790 atoms in group subset_Layer1
group subset_Layer1 id 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420
1800 atoms in group subset_Layer1
group subset_Layer1 id 3421 3422 3423 3424 3425 3426 3427 3428 3429 3430
1810 atoms in group subset_Layer1
group subset_Layer1 id 3431 3432 3433 3434 3435 3436 3437 3438 3439 3440
1820 atoms in group subset_Layer1
group subset_Layer1 id 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450
1830 atoms in group subset_Layer1
group subset_Layer1 id 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460
1840 atoms in group subset_Layer1
group subset_Layer1 id 3461 3462 3463 3464 3465 3466 3467 3468 3469 3470
1850 atoms in group subset_Layer1
group subset_Layer1 id 3471 3472 3473 3474 3475 3476 3477 3478 3479 3480
1860 atoms in group subset_Layer1
group subset_Layer1 id 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490
1870 atoms in group subset_Layer1
group subset_Layer1 id 3491 3492 3493 3494 3495 3496 3497 3498 3499 3500
1880 atoms in group subset_Layer1
group subset_Layer1 id 3501 3502 3503 3504 3505 3506 3507 3508 3509 3510
1890 atoms in group subset_Layer1
group subset_Layer1 id 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520
1900 atoms in group subset_Layer1
group subset_Layer1 id 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530
1910 atoms in group subset_Layer1
group subset_Layer1 id 3531 3532 3533 3534 3535 3536 3537 3538 3539 3540
1920 atoms in group subset_Layer1
group subset_Layer1 id 3541 3542 3543 3544 3545 3546 3547 3548 3549 3550
1930 atoms in group subset_Layer1
group subset_Layer1 id 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560
1940 atoms in group subset_Layer1
group subset_Layer1 id 3561 3562 3563 3564 3565 3566 3567 3568 3569 3570
1950 atoms in group subset_Layer1
group subset_Layer1 id 3571 3572 3573 3574 3575 3576 3577 3578 3579 3580
1960 atoms in group subset_Layer1
group subset_Layer1 id 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590
1970 atoms in group subset_Layer1
group subset_Layer1 id 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600
1980 atoms in group subset_Layer1
group subset_Layer1 id 3601 3602 3603 3604 3605 3606 3607 3608 3609 3610
1990 atoms in group subset_Layer1
group subset_Layer1 id 3611 3612 3613 3614 3615 3616 3617 3618 3619 3620
2000 atoms in group subset_Layer1
group subset_Layer1 id 3621 3622 3623 3624 3625 3626 3627 3628 3629 3630
2010 atoms in group subset_Layer1
group subset_Layer1 id 3631 3632 3633 3634 3635 3636 3637 3638 3639 3640
2020 atoms in group subset_Layer1
group subset_Layer1 id 3641 3642 3643 3644 3645 3646 3647 3648 3649 3650
2030 atoms in group subset_Layer1
group subset_Layer1 id 3651 3652 3653 3654 3655 3656 3657 3658 3659 3660
2040 atoms in group subset_Layer1
group subset_Layer1 id 3661 3662 3663 3664 3665 3666 3667 3668 3669 3670
2050 atoms in group subset_Layer1
group subset_Layer1 id 3671 3672 3673 3674 3675 3676 3677 3678 3679 3680
2060 atoms in group subset_Layer1
group subset_Layer1 id 3681 3682 3683 3684 3685 3686 3687 3688 3689 3690
2070 atoms in group subset_Layer1
group subset_Layer1 id 3691 3692 3693 3694 3695 3696 3697 3698 3699 3700
2080 atoms in group subset_Layer1
group subset_Layer1 id 3701 3702 3703 3704 3705 3706 3707 3708 3709 3710
2090 atoms in group subset_Layer1
group subset_Layer1 id 3711 3712 3713 3714 3715 3716 3717 3718 3719 3720
2100 atoms in group subset_Layer1
group subset_Layer1 id 3721 3722 3723 3724 3725 3726 3727 3728 3729 3730
2110 atoms in group subset_Layer1
group subset_Layer1 id 3731 3732 3733 3734 3735 3736 3737 3738 3739 3740
2120 atoms in group subset_Layer1
group subset_Layer1 id 3741 3742 3743 3744 3745 3746 3747 3748 3749 3750
2130 atoms in group subset_Layer1
group subset_Layer1 id 3751 3752 3753 3754 3755 3756 3757 3758 3759 3760
2140 atoms in group subset_Layer1
group subset_Layer1 id 3761 3762 3763 3764 3765 3766 3767 3768 3769 3770
2150 atoms in group subset_Layer1
group subset_Layer1 id 3771 3772 3773 3774 3775 3776 3777 3778 3779 3780
2160 atoms in group subset_Layer1
group subset_Layer1 id 3781 3782 3783 3784 3785 3786 3787 3788 3789 3790
2170 atoms in group subset_Layer1
group subset_Layer1 id 3791 3792 3793 3794 3795 3796 3797 3798 3799 3800
2180 atoms in group subset_Layer1
group subset_Layer1 id 3801 3802 3803 3804 3805 3806 3807 3808 3809 3810
2190 atoms in group subset_Layer1
group subset_Layer1 id 3811 3812 3813 3814 3815 3816 3817 3818 3819 3820
2200 atoms in group subset_Layer1
group subset_Layer1 id 3821 3822 3823 3824 3825 3826 3827 3828 3829 3830
2210 atoms in group subset_Layer1
group subset_Layer1 id 3831 3832 3833 3834 3835 3836 3837 3838 3839 3840
2220 atoms in group subset_Layer1
group subset_Layer1 id 3841 3842 3843 3844 3845 3846 3847 3848 3849 3850
2230 atoms in group subset_Layer1
group subset_Layer1 id 3851 3852 3853 3854 3855 3856 3857 3858 3859 3860
2240 atoms in group subset_Layer1
group subset_Layer1 id 3861 3862 3863 3864 3865 3866 3867 3868 3869 3870
2250 atoms in group subset_Layer1
group subset_Layer1 id 3871 3872 3873 3874 3875 3876 3877 3878 3879 3880
2260 atoms in group subset_Layer1
group subset_Layer1 id 3881 3882 3883 3884 3885 3886 3887 3888 3889 3890
2270 atoms in group subset_Layer1
group subset_Layer1 id 3891 3892 3893 3894 3895 3896 3897 3898 3899 3900
2280 atoms in group subset_Layer1
group subset_Layer1 id 3901 3902 3903 3904 3905 3906 3907 3908 3909 3910
2290 atoms in group subset_Layer1
group subset_Layer1 id 3911 3912 3913 3914 3915 3916 3917 3918 3919 3920
2300 atoms in group subset_Layer1
group subset_Layer1 id 3921 3922 3923 3924 3925 3926 3927 3928 3929 3930
2310 atoms in group subset_Layer1
group subset_Layer1 id 3931 3932 3933 3934 3935 3936 3937 3938 3939 3940
2320 atoms in group subset_Layer1
group subset_Layer1 id 3941 3942 3943 3944 3945 3946 3947 3948 3949 3950
2330 atoms in group subset_Layer1
group subset_Layer1 id 3951 3952 3953 3954 3955 3956 3957 3958 3959 3960
2340 atoms in group subset_Layer1
group subset_Layer1 id 3961 3962 3963 3964 3965 3966 3967 3968 3969 3970
2350 atoms in group subset_Layer1
group subset_Layer1 id 3971 3972 3973 3974 3975 3976 3977 3978 3979 3980
2360 atoms in group subset_Layer1
group subset_Layer1 id 3981 3982 3983 3984 3985 3986 3987 3988 3989 3990
2370 atoms in group subset_Layer1
group subset_Layer1 id 3991 3992 3993 3994 3995 3996 3997 3998 3999 4000
2380 atoms in group subset_Layer1
group subset_Layer1 id 4001 4002 4003 4004 4005 4006 4007 4008 4009 4010
2390 atoms in group subset_Layer1
group subset_Layer1 id 4011 4012 4013 4014 4015 4016 4017 4018 4019 4020
2400 atoms in group subset_Layer1
group subset_Layer1 id 4021 4022 4023 4024 4025 4026 4027 4028 4029 4030
2410 atoms in group subset_Layer1
group subset_Layer1 id 4031 4032 4033 4034 4035 4036 4037 4038 4039 4040
2420 atoms in group subset_Layer1
group subset_Layer1 id 4041 4042 4043 4044 4045 4046 4047 4048 4049 4050
2430 atoms in group subset_Layer1
group subset_Layer1 id 4051 4052 4053 4054 4055 4056 4057 4058 4059 4060
2440 atoms in group subset_Layer1
group subset_Layer1 id 4061 4062 4063 4064 4065 4066 4067 4068 4069 4070
2450 atoms in group subset_Layer1
group subset_Layer1 id 4071 4072 4073 4074 4075 4076 4077 4078 4079 4080
2460 atoms in group subset_Layer1
group subset_Layer1 id 4081 4082 4083 4084 4085 4086 4087 4088 4089 4090
2470 atoms in group subset_Layer1
group subset_Layer1 id 4091 4092 4093 4094 4095 4096 4097 4098 4099 4100
2480 atoms in group subset_Layer1
group subset_Layer1 id 4101 4102 4103 4104 4105 4106 4107 4108 4109 4110
2490 atoms in group subset_Layer1
group subset_Layer1 id 4111 4112 4113 4114 4115 4116 4117 4118 4119 4120
2500 atoms in group subset_Layer1
group subset_Layer1 id 4121 4122 4123 4124 4125 4126 4127 4128 4129 4130
2510 atoms in group subset_Layer1
group subset_Layer1 id 4131 4132 4133 4134 4135 4136 4137 4138 4139 4140
2520 atoms in group subset_Layer1
group subset_Layer1 id 4141 4142 4143 4144 4145 4146 4147 4148 4149 4150
2530 atoms in group subset_Layer1
group subset_Layer1 id 4151 4152 4153 4154 4155 4156 4157 4158 4159 4160
2540 atoms in group subset_Layer1
group subset_Layer1 id 4161 4162 4163 4164 4165 4166 4167 4168 4169 4170
2550 atoms in group subset_Layer1
group subset_Layer1 id 4171 4172 4173 4174 4175 4176 4177 4178 4179 4180
2560 atoms in group subset_Layer1
group subset_Layer1 id 4181 4182 4183 4184 4185 4186 4187 4188 4189 4190
2570 atoms in group subset_Layer1
group subset_Layer1 id 4191 4192 4193 4194 4195 4196 4197 4198 4199 4200
2580 atoms in group subset_Layer1
group subset_Layer1 id 4201 4202 4203 4204 4205 4206 4207 4208 4209 4210
2590 atoms in group subset_Layer1
group subset_Layer1 id 4211 4212 4213 4214 4215 4216 4217 4218 4219 4220
2600 atoms in group subset_Layer1
group subset_Layer1 id 4221 4222 4223 4224 4225 4226 4227 4228 4229 4230
2610 atoms in group subset_Layer1
group subset_Layer1 id 4231 4232 4233 4234 4235 4236 4237 4238 4239 4240
2620 atoms in group subset_Layer1
group subset_Layer1 id 4241 4242 4243 4244 4245 4246 4247 4248 4249 4250
2630 atoms in group subset_Layer1
group subset_Layer1 id 4251 4252 4253 4254 4255 4256 4257 4258 4259 4260
2640 atoms in group subset_Layer1
group subset_Layer1 id 4261 4262 4263 4264 4265 4266 4267 4268 4269 4270
2650 atoms in group subset_Layer1
group subset_Layer1 id 4271 4272 4273 4274 4275 4276 4277 4278 4279 4280
2660 atoms in group subset_Layer1
group subset_Layer1 id 4281 4282 4283 4284 4285 4286 4287 4288 4289 4290
2670 atoms in group subset_Layer1
group subset_Layer1 id 4291 4292 4293 4294 4295 4296 4297 4298 4299 4300
2680 atoms in group subset_Layer1
group subset_Layer1 id 4301 4302 4303 4304 4305 4306 4307 4308 4309 4310
2690 atoms in group subset_Layer1
group subset_Layer1 id 4311 4312 4313 4314 4315 4316 4317 4318 4319 4320
2700 atoms in group subset_Layer1
group subset_Layer1 id 4321 4322 4323 4324 4325 4326 4327 4328 4329 4330
2710 atoms in group subset_Layer1
group subset_Layer1 id 4331 4332 4333 4334 4335 4336 4337 4338 4339 4340
2720 atoms in group subset_Layer1
group subset_Layer1 id 4341 4342 4343 4344 4345 4346 4347 4348 4349 4350
2730 atoms in group subset_Layer1
group subset_Layer1 id 4351 4352 4353 4354 4355 4356 4357 4358 4359 4360
2740 atoms in group subset_Layer1
group subset_Layer1 id 4361 4362 4363 4364 4365 4366 4367 4368 4369 4370
2750 atoms in group subset_Layer1
group subset_Layer1 id 4371 4372 4373 4374 4375 4376 4377 4378 4379 4380
2760 atoms in group subset_Layer1
group subset_Layer1 id 4381 4382 4383 4384 4385 4386 4387 4388 4389 4390
2770 atoms in group subset_Layer1
group subset_Layer1 id 4391 4392 4393 4394 4395 4396 4397 4398 4399 4400
2780 atoms in group subset_Layer1
group subset_Layer1 id 4401 4402 4403 4404 4405 4406 4407 4408 4409 4410
2790 atoms in group subset_Layer1
group subset_Layer1 id 4411 4412 4413 4414 4415 4416 4417 4418 4419 4420
2800 atoms in group subset_Layer1
group subset_Layer1 id 4421 4422 4423 4424 4425 4426 4427 4428 4429 4430
2810 atoms in group subset_Layer1
group subset_Layer1 id 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440
2820 atoms in group subset_Layer1
group subset_Layer1 id 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450
2830 atoms in group subset_Layer1
group subset_Layer1 id 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460
2840 atoms in group subset_Layer1
group subset_Layer1 id 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470
2850 atoms in group subset_Layer1
group subset_Layer1 id 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480
2860 atoms in group subset_Layer1
group subset_Layer1 id 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490
2870 atoms in group subset_Layer1
group subset_Layer1 id 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500
2880 atoms in group subset_Layer1
group subset_Layer1 id 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510
2890 atoms in group subset_Layer1
group subset_Layer1 id 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520
2900 atoms in group subset_Layer1
group subset_Layer1 id 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530
2910 atoms in group subset_Layer1
group subset_Layer1 id 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540
2920 atoms in group subset_Layer1
group subset_Layer1 id 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550
2930 atoms in group subset_Layer1
group subset_Layer1 id 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560
2940 atoms in group subset_Layer1
group subset_Layer1 id 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570
2950 atoms in group subset_Layer1
group subset_Layer1 id 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580
2960 atoms in group subset_Layer1
group subset_Layer1 id 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590
2970 atoms in group subset_Layer1
group subset_Layer1 id 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600
2980 atoms in group subset_Layer1
group subset_Layer1 id 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610
2990 atoms in group subset_Layer1
group subset_Layer1 id 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620
3000 atoms in group subset_Layer1
group subset_Layer1 id 4621 4622 4623 4624 4625 4626 4627 4628 4629 4630
3010 atoms in group subset_Layer1
group subset_Layer1 id 4631 4632 4633 4634 4635 4636 4637 4638 4639 4640
3020 atoms in group subset_Layer1
group subset_Layer1 id 4641 4642 4643 4644 4645 4646 4647 4648 4649 4650
3030 atoms in group subset_Layer1
group subset_Layer1 id 4651 4652 4653 4654 4655 4656 4657 4658 4659 4660
3040 atoms in group subset_Layer1
group subset_Layer1 id 4661 4662 4663 4664 4665 4666 4667 4668 4669 4670
3050 atoms in group subset_Layer1
group subset_Layer1 id 4671 4672 4673 4674 4675 4676 4677 4678 4679 4680
3060 atoms in group subset_Layer1
group subset_Layer1 id 4681 4682 4683 4684 4685 4686 4687 4688 4689 4690
3070 atoms in group subset_Layer1
group subset_Layer1 id 4691 4692 4693 4694 4695 4696 4697 4698 4699 4700
3080 atoms in group subset_Layer1
group subset_Layer1 id 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710
3090 atoms in group subset_Layer1
group subset_Layer1 id 4711 4712 4713 4714 4715 4716 4717 4718 4719 4720
3100 atoms in group subset_Layer1
group subset_Layer1 id 4721 4722 4723 4724 4725 4726 4727 4728 4729 4730
3110 atoms in group subset_Layer1
group subset_Layer1 id 4731 4732 4733 4734 4735 4736 4737 4738 4739 4740
3120 atoms in group subset_Layer1
group subset_Layer1 id 4741 4742 4743 4744 4745 4746 4747 4748 4749 4750
3130 atoms in group subset_Layer1
group subset_Layer1 id 4751 4752 4753 4754 4755 4756 4757 4758 4759 4760
3140 atoms in group subset_Layer1
group subset_Layer1 id 4761 4762 4763 4764 4765 4766 4767 4768 4769 4770
3150 atoms in group subset_Layer1
group subset_Layer1 id 4771 4772 4773 4774 4775 4776 4777 4778 4779 4780
3160 atoms in group subset_Layer1
group subset_Layer1 id 4781 4782 4783 4784 4785 4786 4787 4788 4789 4790
3170 atoms in group subset_Layer1
group subset_Layer1 id 4791 4792 4793 4794 4795 4796 4797 4798 4799 4800
3180 atoms in group subset_Layer1
group subset_Layer1 id 4801 4802 4803 4804 4805 4806 4807 4808 4809 4810
3190 atoms in group subset_Layer1
group subset_Layer1 id 4811 4812 4813 4814 4815 4816 4817 4818 4819 4820
3200 atoms in group subset_Layer1
group subset_Layer1 id 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830
3210 atoms in group subset_Layer1
group subset_Layer1 id 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840
3220 atoms in group subset_Layer1
group subset_Layer1 id 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850
3230 atoms in group subset_Layer1
group subset_Layer1 id 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860
3240 atoms in group subset_Layer1
group subset_Layer1 id 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870
3250 atoms in group subset_Layer1
group subset_Layer1 id 4871 4872 4873 4874 4875 4876 4877 4878 4879 4880
3260 atoms in group subset_Layer1
group subset_Layer1 id 4881 4882 4883 4884 4885 4886 4887 4888 4889 4890
3270 atoms in group subset_Layer1
group subset_Layer1 id 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900
3280 atoms in group subset_Layer1
group subset_Layer1 id 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910
3290 atoms in group subset_Layer1
group subset_Layer1 id 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920
3300 atoms in group subset_Layer1
group subset_Layer1 id 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930
3310 atoms in group subset_Layer1
group subset_Layer1 id 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940
3320 atoms in group subset_Layer1
group subset_Layer1 id 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950
3330 atoms in group subset_Layer1
group subset_Layer1 id 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960
3340 atoms in group subset_Layer1
group subset_Layer1 id 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970
3350 atoms in group subset_Layer1
group subset_Layer1 id 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980
3360 atoms in group subset_Layer1
group subset_Layer1 id 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990
3370 atoms in group subset_Layer1
group subset_Layer1 id 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000
3380 atoms in group subset_Layer1
group subset_Layer1 id 5001 5002 5003 5004 5005 5006 5007 5008 5009 5010
3390 atoms in group subset_Layer1
group subset_Layer1 id 5011 5012 5013 5014 5015 5016 5017 5018 5019 5020
3400 atoms in group subset_Layer1
group subset_Layer1 id 5021 5022 5023 5024 5025 5026 5027 5028 5029 5030
3410 atoms in group subset_Layer1
group subset_Layer1 id 5031 5032 5033 5034 5035 5036 5037 5038 5039 5040
3420 atoms in group subset_Layer1
group subset_Layer1 id 5041 5042 5043 5044 5045 5046 5047 5048 5049 5050
3430 atoms in group subset_Layer1
group subset_Layer1 id 5051 5052 5053 5054 5055 5056 5057 5058 5059 5060
3440 atoms in group subset_Layer1
group subset_Layer1 id 5061 5062 5063 5064 5065 5066 5067 5068 5069 5070
3450 atoms in group subset_Layer1
group subset_Layer1 id 5071 5072 5073 5074 5075 5076 5077 5078 5079 5080
3460 atoms in group subset_Layer1
group subset_Layer1 id 5081 5082 5083 5084 5085 5086 5087 5088 5089 5090
3470 atoms in group subset_Layer1
group subset_Layer1 id 5091 5092 5093 5094 5095 5096 5097 5098 5099 5100
3480 atoms in group subset_Layer1
group subset_Layer1 id 5101 5102 5103 5104 5105 5106 5107 5108 5109 5110
3490 atoms in group subset_Layer1
group subset_Layer1 id 5111 5112 5113 5114 5115 5116 5117 5118 5119 5120
3500 atoms in group subset_Layer1
group subset_Layer1 id 5121 5122 5123 5124 5125 5126 5127 5128 5129 5130
3510 atoms in group subset_Layer1
group subset_Layer1 id 5131 5132 5133 5134 5135 5136 5137 5138 5139 5140
3520 atoms in group subset_Layer1
group subset_Layer1 id 5141 5142 5143 5144 5145 5146 5147 5148 5149 5150
3530 atoms in group subset_Layer1
group subset_Layer1 id 5151 5152 5153 5154 5155 5156 5157 5158 5159 5160
3540 atoms in group subset_Layer1
group subset_Layer1 id 5161 5162 5163 5164 5165 5166 5167 5168 5169 5170
3550 atoms in group subset_Layer1
group subset_Layer1 id 5171 5172 5173 5174 5175 5176 5177 5178 5179 5180
3560 atoms in group subset_Layer1
group subset_Layer1 id 5181 5182 5183 5184 5185 5186 5187 5188 5189 5190
3570 atoms in group subset_Layer1
group subset_Layer1 id 5191 5192 5193 5194 5195 5196 5197 5198 5199 5200
3580 atoms in group subset_Layer1
group subset_Layer1 id 5201 5202 5203 5204 5205 5206 5207 5208 5209 5210
3590 atoms in group subset_Layer1
group subset_Layer1 id 5211 5212 5213 5214 5215 5216 5217 5218 5219 5220
3600 atoms in group subset_Layer1
group subset_Layer1 id 5221 5222 5223 5224 5225 5226 5227 5228 5229 5230
3610 atoms in group subset_Layer1
group subset_Layer1 id 5231 5232 5233 5234 5235 5236 5237 5238 5239 5240
3620 atoms in group subset_Layer1
group subset_Layer1 id 5241 5242 5243 5244 5245 5246 5247 5248 5249 5250
3630 atoms in group subset_Layer1
group subset_Layer1 id 5251 5252 5253 5254 5255 5256 5257 5258 5259 5260
3640 atoms in group subset_Layer1
group subset_Layer1 id 5261 5262 5263 5264 5265 5266 5267 5268 5269 5270
3650 atoms in group subset_Layer1
group subset_Layer1 id 5271 5272 5273 5274 5275 5276 5277 5278 5279 5280
3660 atoms in group subset_Layer1
group subset_Layer1 id 5281 5282 5283 5284 5285 5286 5287 5288 5289 5290
3670 atoms in group subset_Layer1
group subset_Layer1 id 5291 5292 5293 5294 5295 5296 5297 5298 5299 5300
3680 atoms in group subset_Layer1
group subset_Layer1 id 5301 5302 5303 5304 5305 5306 5307 5308 5309 5310
3690 atoms in group subset_Layer1
group subset_Layer1 id 5311 5312 5313 5314 5315 5316 5317 5318 5319 5320
3700 atoms in group subset_Layer1
group subset_Layer1 id 5321 5322 5323 5324 5325 5326 5327 5328 5329 5330
3710 atoms in group subset_Layer1
group subset_Layer1 id 5331 5332 5333 5334 5335 5336 5337 5338 5339 5340
3720 atoms in group subset_Layer1
group subset_Layer1 id 5341 5342 5343 5344 5345 5346 5347 5348 5349 5350
3730 atoms in group subset_Layer1
group subset_Layer1 id 5351 5352 5353 5354 5355 5356 5357 5358 5359 5360
3740 atoms in group subset_Layer1
group subset_Layer1 id 5361 5362 5363 5364 5365 5366 5367 5368 5369 5370
3750 atoms in group subset_Layer1
group subset_Layer1 id 5371 5372 5373 5374 5375 5376 5377 5378 5379 5380
3760 atoms in group subset_Layer1
group subset_Layer1 id 5381 5382 5383 5384 5385 5386 5387 5388 5389 5390
3770 atoms in group subset_Layer1
group subset_Layer1 id 5391 5392 5393 5394 5395 5396 5397 5398 5399 5400
3780 atoms in group subset_Layer1
group subset_Layer1 id 5401 5402 5403 5404 5405 5406 5407 5408 5409 5410
3790 atoms in group subset_Layer1
group subset_Layer1 id 5411 5412 5413 5414 5415 5416 5417 5418 5419 5420
3800 atoms in group subset_Layer1
group subset_Layer1 id 5421 5422 5423 5424 5425 5426 5427 5428 5429 5430
3810 atoms in group subset_Layer1
group subset_Layer1 id 5431 5432 5433 5434 5435 5436 5437 5438 5439 5440
3820 atoms in group subset_Layer1
group subset_Layer1 id 5441 5442 5443 5444 5445 5446 5447 5448 5449 5450
3830 atoms in group subset_Layer1
group subset_Layer1 id 5451 5452 5453 5454 5455 5456 5457 5458 5459 5460
3840 atoms in group subset_Layer1
group subset_Layer1 id 5461 5462 5463 5464 5465 5466 5467 5468 5469 5470
3850 atoms in group subset_Layer1
group subset_Layer1 id 5471 5472 5473 5474 5475 5476 5477 5478 5479 5480
3860 atoms in group subset_Layer1
group subset_Layer1 id 5481 5482 5483 5484 5485 5486 5487 5488 5489 5490
3870 atoms in group subset_Layer1
group subset_Layer1 id 5491 5492 5493 5494 5495 5496 5497 5498 5499 5500
3880 atoms in group subset_Layer1
group subset_Layer1 id 5501 5502 5503 5504 5505 5506 5507 5508 5509 5510
3890 atoms in group subset_Layer1
group subset_Layer1 id 5511 5512 5513 5514 5515 5516 5517 5518 5519 5520
3900 atoms in group subset_Layer1
group subset_Layer1 id 5521 5522 5523 5524 5525 5526 5527 5528 5529 5530
3910 atoms in group subset_Layer1
group subset_Layer1 id 5531 5532 5533 5534 5535 5536 5537 5538 5539 5540
3920 atoms in group subset_Layer1
group subset_Layer1 id 5541 5542 5543 5544 5545 5546 5547 5548 5549 5550
3930 atoms in group subset_Layer1
group subset_Layer1 id 5551 5552 5553 5554 5555 5556 5557 5558 5559 5560
3940 atoms in group subset_Layer1
group subset_Layer1 id 5561 5562 5563 5564 5565 5566 5567 5568 5569 5570
3950 atoms in group subset_Layer1
group subset_Layer1 id 5571 5572 5573 5574 5575 5576 5577 5578 5579 5580
3960 atoms in group subset_Layer1
group subset_Layer1 id 5581 5582 5583 5584 5585 5586 5587 5588 5589 5590
3970 atoms in group subset_Layer1
group subset_Layer1 id 5591 5592 5593 5594 5595 5596 5597 5598 5599 5600
3980 atoms in group subset_Layer1
group subset_Layer1 id 5601 5602 5603 5604 5605 5606 5607 5608 5609 5610
3990 atoms in group subset_Layer1
group subset_Layer1 id 5611 5612 5613 5614 5615 5616 5617 5618 5619 5620
4000 atoms in group subset_Layer1
group subset_Layer1 id 5621 5622 5623 5624 5625 5626 5627 5628 5629 5630
4010 atoms in group subset_Layer1
group subset_Layer1 id 5631 5632 5633 5634 5635 5636 5637 5638 5639 5640
4020 atoms in group subset_Layer1
group subset_Layer1 id 5641 5642 5643 5644 5645 5646 5647 5648 5649 5650
4030 atoms in group subset_Layer1
group subset_Layer1 id 5651 5652 5653 5654 5655 5656 5657 5658 5659 5660
4040 atoms in group subset_Layer1
group subset_Layer1 id 5661 5662 5663 5664 5665 5666 5667 5668 5669 5670
4050 atoms in group subset_Layer1
group subset_Layer1 id 5671 5672 5673 5674 5675 5676 5677 5678 5679 5680
4060 atoms in group subset_Layer1
group subset_Layer1 id 5681 5682 5683 5684 5685 5686 5687 5688 5689 5690
4070 atoms in group subset_Layer1
group subset_Layer1 id 5691 5692 5693 5694 5695 5696 5697 5698 5699 5700
4080 atoms in group subset_Layer1
group subset_Layer1 id 5701 5702 5703 5704 5705 5706 5707 5708 5709 5710
4090 atoms in group subset_Layer1
group subset_Layer1 id 5711 5712 5713 5714 5715 5716 5717 5718 5719 5720
4100 atoms in group subset_Layer1
group subset_Layer1 id 5721 5722 5723 5724 5725 5726 5727 5728 5729 5730
4110 atoms in group subset_Layer1
group subset_Layer1 id 5731 5732 5733 5734 5735 5736 5737 5738 5739 5740
4120 atoms in group subset_Layer1
group subset_Layer1 id 5741 5742 5743 5744 5745 5746 5747 5748 5749 5750
4130 atoms in group subset_Layer1
group subset_Layer1 id 5751 5752 5753 5754 5755 5756 5757 5758 5759 5760
4140 atoms in group subset_Layer1
group subset_Layer1 id 5761 5762 5763 5764 5765 5766 5767 5768 5769 5770
4150 atoms in group subset_Layer1
group subset_Layer1 id 5771 5772 5773 5774 5775 5776 5777 5778 5779 5780
4160 atoms in group subset_Layer1
group subset_Layer1 id 5781 5782 5783 5784 5785 5786 5787 5788 5789 5790
4170 atoms in group subset_Layer1
group subset_Layer1 id 5791 5792 5793 5794 5795 5796 5797 5798 5799 5800
4180 atoms in group subset_Layer1
group subset_Layer1 id 5801 5802 5803 5804 5805 5806 5807 5808 5809 5810
4190 atoms in group subset_Layer1
group subset_Layer1 id 5811 5812 5813 5814 5815 5816 5817 5818 5819 5820
4200 atoms in group subset_Layer1
group subset_Layer1 id 5821 5822 5823 5824 5825 5826 5827 5828 5829 5830
4210 atoms in group subset_Layer1
group subset_Layer1 id 5831 5832 5833 5834 5835 5836 5837 5838 5839 5840
4220 atoms in group subset_Layer1
group subset_Layer1 id 5841 5842 5843 5844 5845 5846 5847 5848 5849 5850
4230 atoms in group subset_Layer1
group subset_Layer1 id 5851 5852 5853 5854 5855 5856 5857 5858 5859 5860
4240 atoms in group subset_Layer1
group subset_Layer1 id 5861 5862 5863 5864 5865 5866 5867 5868 5869 5870
4250 atoms in group subset_Layer1
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4260 atoms in group subset_Layer1
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4270 atoms in group subset_Layer1
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4280 atoms in group subset_Layer1
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4290 atoms in group subset_Layer1
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4300 atoms in group subset_Layer1
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4310 atoms in group subset_Layer1
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4320 atoms in group subset_Layer1
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4330 atoms in group subset_Layer1
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4340 atoms in group subset_Layer1
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4350 atoms in group subset_Layer1
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4360 atoms in group subset_Layer1
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4370 atoms in group subset_Layer1
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4380 atoms in group subset_Layer1
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4400 atoms in group subset_Layer1
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4410 atoms in group subset_Layer1
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4420 atoms in group subset_Layer1
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4430 atoms in group subset_Layer1
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4440 atoms in group subset_Layer1
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4450 atoms in group subset_Layer1
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4460 atoms in group subset_Layer1
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4470 atoms in group subset_Layer1
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4480 atoms in group subset_Layer1
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4490 atoms in group subset_Layer1
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4500 atoms in group subset_Layer1
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4510 atoms in group subset_Layer1
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4520 atoms in group subset_Layer1
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4530 atoms in group subset_Layer1
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4540 atoms in group subset_Layer1
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4550 atoms in group subset_Layer1
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4560 atoms in group subset_Layer1
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4570 atoms in group subset_Layer1
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4580 atoms in group subset_Layer1
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4590 atoms in group subset_Layer1
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4600 atoms in group subset_Layer1
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4610 atoms in group subset_Layer1
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4620 atoms in group subset_Layer1
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4630 atoms in group subset_Layer1
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4640 atoms in group subset_Layer1
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4650 atoms in group subset_Layer1
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4660 atoms in group subset_Layer1
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4670 atoms in group subset_Layer1
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4680 atoms in group subset_Layer1
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4690 atoms in group subset_Layer1
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4700 atoms in group subset_Layer1
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4710 atoms in group subset_Layer1
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4720 atoms in group subset_Layer1
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4730 atoms in group subset_Layer1
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4740 atoms in group subset_Layer1
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4750 atoms in group subset_Layer1
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4760 atoms in group subset_Layer1
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4770 atoms in group subset_Layer1
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4780 atoms in group subset_Layer1
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4790 atoms in group subset_Layer1
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4800 atoms in group subset_Layer1
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4810 atoms in group subset_Layer1
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4820 atoms in group subset_Layer1
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4830 atoms in group subset_Layer1
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4840 atoms in group subset_Layer1
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4850 atoms in group subset_Layer1
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4860 atoms in group subset_Layer1
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4870 atoms in group subset_Layer1
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4880 atoms in group subset_Layer1
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4890 atoms in group subset_Layer1
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4900 atoms in group subset_Layer1
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4910 atoms in group subset_Layer1
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4920 atoms in group subset_Layer1
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4930 atoms in group subset_Layer1
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4940 atoms in group subset_Layer1
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4950 atoms in group subset_Layer1
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4960 atoms in group subset_Layer1
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4970 atoms in group subset_Layer1
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4980 atoms in group subset_Layer1
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4990 atoms in group subset_Layer1
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5000 atoms in group subset_Layer1
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5010 atoms in group subset_Layer1
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5020 atoms in group subset_Layer1
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5030 atoms in group subset_Layer1
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5040 atoms in group subset_Layer1
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5050 atoms in group subset_Layer1
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5060 atoms in group subset_Layer1
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5070 atoms in group subset_Layer1
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5080 atoms in group subset_Layer1
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5090 atoms in group subset_Layer1
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5100 atoms in group subset_Layer1
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5110 atoms in group subset_Layer1
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5120 atoms in group subset_Layer1
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5130 atoms in group subset_Layer1
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5140 atoms in group subset_Layer1
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5150 atoms in group subset_Layer1
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5160 atoms in group subset_Layer1
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5170 atoms in group subset_Layer1
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5180 atoms in group subset_Layer1
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5190 atoms in group subset_Layer1
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5200 atoms in group subset_Layer1
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5210 atoms in group subset_Layer1
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5220 atoms in group subset_Layer1
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5230 atoms in group subset_Layer1
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5240 atoms in group subset_Layer1
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5250 atoms in group subset_Layer1
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5260 atoms in group subset_Layer1
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5270 atoms in group subset_Layer1
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5280 atoms in group subset_Layer1
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5290 atoms in group subset_Layer1
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5300 atoms in group subset_Layer1
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5310 atoms in group subset_Layer1
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5320 atoms in group subset_Layer1
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5330 atoms in group subset_Layer1
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5340 atoms in group subset_Layer1
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5350 atoms in group subset_Layer1
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5360 atoms in group subset_Layer1
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5370 atoms in group subset_Layer1
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5380 atoms in group subset_Layer1
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5390 atoms in group subset_Layer1
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5400 atoms in group subset_Layer1
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5410 atoms in group subset_Layer1
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5420 atoms in group subset_Layer1
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5430 atoms in group subset_Layer1
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5440 atoms in group subset_Layer1
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5450 atoms in group subset_Layer1
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5460 atoms in group subset_Layer1
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5470 atoms in group subset_Layer1
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5480 atoms in group subset_Layer1
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5490 atoms in group subset_Layer1
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5500 atoms in group subset_Layer1
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5510 atoms in group subset_Layer1
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5520 atoms in group subset_Layer1
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5530 atoms in group subset_Layer1
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5540 atoms in group subset_Layer1
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5550 atoms in group subset_Layer1
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5560 atoms in group subset_Layer1
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5570 atoms in group subset_Layer1
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5580 atoms in group subset_Layer1
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5590 atoms in group subset_Layer1
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5640 atoms in group subset_Layer1
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5660 atoms in group subset_Layer1
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5680 atoms in group subset_Layer1
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5760 atoms in group subset_Layer1
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5770 atoms in group subset_Layer1
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5780 atoms in group subset_Layer1
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5800 atoms in group subset_Layer1
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5810 atoms in group subset_Layer1
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5860 atoms in group subset_Layer1
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5910 atoms in group subset_Layer1
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6280 atoms in group subset_Layer1
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6310 atoms in group subset_Layer1
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6330 atoms in group subset_Layer1
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6450 atoms in group subset_Layer1
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6480 atoms in group subset_Layer1
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6640 atoms in group subset_Layer1
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6660 atoms in group subset_Layer1
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6680 atoms in group subset_Layer1
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6710 atoms in group subset_Layer1
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6760 atoms in group subset_Layer1
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group subset_Layer1 id 10041 10042 10043 10044 10045 10046 10047 10048 10049 10050
8430 atoms in group subset_Layer1
group subset_Layer1 id 10051 10052 10053 10054 10055 10056 10057 10058 10059 10060
8440 atoms in group subset_Layer1
group subset_Layer1 id 10061 10062 10063 10064 10065 10066 10067 10068 10069 10070
8450 atoms in group subset_Layer1
group subset_Layer1 id 10071 10072 10073 10074 10075 10076 10077 10078 10079 10080
8460 atoms in group subset_Layer1
group subset_Layer1 id 10081 10082 10083 10084 10085 10086 10087 10088 10089 10090
8470 atoms in group subset_Layer1
group subset_Layer1 id 10091 10092 10093 10094 10095 10096 10097 10098 10099 10100
8480 atoms in group subset_Layer1
group subset_Layer1 id 10101 10102 10103 10104 10105 10106 10107 10108 10109 10110
8490 atoms in group subset_Layer1
group subset_Layer1 id 10111 10112 10113 10114 10115 10116 10117 10118 10119 10120
8500 atoms in group subset_Layer1
group subset_Layer1 id 10121 10122 10123 10124 10125 10126 10127 10128 10129 10130
8510 atoms in group subset_Layer1
group subset_Layer1 id 10131 10132 10133 10134 10135 10136 10137 10138 10139 10140
8520 atoms in group subset_Layer1
group subset_Layer1 id 10141 10142 10143 10144 10145 10146 10147 10148 10149 10150
8530 atoms in group subset_Layer1
group subset_Layer1 id 10151 10152 10153 10154 10155 10156 10157 10158 10159 10160
8540 atoms in group subset_Layer1
group subset_Layer1 id 10161 10162 10163 10164 10165 10166 10167 10168 10169 10170
8550 atoms in group subset_Layer1
group subset_Layer1 id 10171 10172 10173 10174 10175 10176 10177 10178 10179 10180
8560 atoms in group subset_Layer1
group subset_Layer1 id 10181 10182 10183 10184 10185 10186 10187 10188 10189 10190
8570 atoms in group subset_Layer1
group subset_Layer1 id 10191 10192 10193 10194 10195 10196 10197 10198 10199 10200
8580 atoms in group subset_Layer1
group subset_Layer1 id 10201 10202 10203 10204 10205 10206 10207 10208 10209 10210
8590 atoms in group subset_Layer1
group subset_Layer1 id 10211 10212 10213 10214 10215 10216 10217 10218 10219 10220
8600 atoms in group subset_Layer1
group subset_Layer1 id 10221 10222 10223 10224 10225 10226 10227 10228 10229 10230
8610 atoms in group subset_Layer1
group subset_Layer1 id 10231 10232 10233 10234 10235 10236 10237 10238 10239 10240
8620 atoms in group subset_Layer1
group subset_Layer1 id 10241 10242 10243 10244 10245 10246 10247 10248 10249 10250
8630 atoms in group subset_Layer1
group subset_Layer1 id 10251 10252 10253 10254 10255 10256 10257 10258 10259 10260
8640 atoms in group subset_Layer1
group subset_Layer1 id 10261 10262 10263 10264 10265 10266 10267 10268 10269 10270
8650 atoms in group subset_Layer1
group subset_Layer1 id 10271 10272 10273 10274 10275 10276 10277 10278 10279 10280
8660 atoms in group subset_Layer1
group subset_Layer1 id 10281 10282 10283 10284 10285 10286 10287 10288 10289 10290
8670 atoms in group subset_Layer1
group subset_Layer1 id 10291 10292 10293 10294 10295 10296 10297 10298 10299 10300
8680 atoms in group subset_Layer1
group subset_Layer1 id 10301 10302 10303 10304 10305 10306 10307 10308 10309 10310
8690 atoms in group subset_Layer1
group subset_Layer1 id 10311 10312 10313 10314 10315 10316 10317 10318 10319 10320
8700 atoms in group subset_Layer1
group subset_Layer1 id 10321 10322 10323 10324 10325 10326 10327 10328 10329 10330
8710 atoms in group subset_Layer1
group subset_Layer1 id 10331 10332 10333 10334 10335 10336 10337 10338 10339 10340
8720 atoms in group subset_Layer1
group subset_Layer1 id 10341 10342 10343 10344 10345 10346 10347 10348 10349 10350
8730 atoms in group subset_Layer1
group subset_Layer1 id 10351 10352 10353 10354 10355 10356 10357 10358 10359 10360
8740 atoms in group subset_Layer1
group subset_Layer1 id 10361 10362 10363 10364 10365 10366 10367 10368 10369 10370
8750 atoms in group subset_Layer1
group subset_Layer1 id 10371 10372 10373 10374 10375 10376 10377 10378 10379 10380
8760 atoms in group subset_Layer1
group subset_Layer1 id 10381 10382 10383 10384 10385 10386 10387 10388 10389 10390
8770 atoms in group subset_Layer1
group subset_Layer1 id 10391 10392 10393 10394 10395 10396 10397 10398 10399 10400
8780 atoms in group subset_Layer1
group subset_Layer1 id 10401 10402 10403 10404 10405 10406 10407 10408 10409 10410
8790 atoms in group subset_Layer1
group subset_Layer1 id 10411 10412 10413 10414 10415 10416 10417 10418 10419 10420
8800 atoms in group subset_Layer1
group subset_Layer1 id 10421 10422 10423 10424 10425 10426 10427 10428 10429 10430
8810 atoms in group subset_Layer1
group subset_Layer1 id 10431 10432 10433 10434 10435 10436 10437 10438 10439 10440
8820 atoms in group subset_Layer1
group subset_Layer1 id 10441 10442 10443 10444 10445 10446 10447 10448 10449 10450
8830 atoms in group subset_Layer1
group subset_Layer1 id 10451 10452 10453 10454 10455 10456 10457 10458 10459 10460
8840 atoms in group subset_Layer1
group subset_Layer1 id 10461 10462 10463 10464 10465 10466 10467 10468 10469 10470
8850 atoms in group subset_Layer1
group subset_Layer1 id 10471 10472 10473 10474 10475 10476 10477 10478 10479 10480
8860 atoms in group subset_Layer1
group subset_Layer1 id 10481 10482 10483 10484 10485 10486 10487 10488 10489 10490
8870 atoms in group subset_Layer1
group subset_Layer1 id 10491 10492 10493 10494 10495 10496 10497 10498 10499 10500
8880 atoms in group subset_Layer1
group subset_Layer1 id 10501 10502 10503 10504 10505 10506 10507 10508 10509 10510
8890 atoms in group subset_Layer1
group subset_Layer1 id 10511 10512 10513 10514 10515 10516 10517 10518 10519 10520
8900 atoms in group subset_Layer1
group subset_Layer1 id 10521 10522 10523 10524 10525 10526 10527 10528 10529 10530
8910 atoms in group subset_Layer1
group subset_Layer1 id 10531 10532 10533 10534 10535 10536 10537 10538 10539 10540
8920 atoms in group subset_Layer1
group subset_Layer1 id 10541 10542 10543 10544 10545 10546 10547 10548 10549 10550
8930 atoms in group subset_Layer1
group subset_Layer1 id 10551 10552 10553 10554 10555 10556 10557 10558 10559 10560
8940 atoms in group subset_Layer1
group subset_Layer1 id 10561 10562 10563 10564 10565 10566 10567 10568 10569 10570
8950 atoms in group subset_Layer1
group subset_Layer1 id 10571 10572 10573 10574 10575 10576 10577 10578 10579 10580
8960 atoms in group subset_Layer1
group subset_Layer1 id 10581 10582 10583 10584 10585 10586 10587 10588 10589 10590
8970 atoms in group subset_Layer1
group subset_Layer1 id 10591 10592 10593 10594 10595 10596 10597 10598 10599 10600
8980 atoms in group subset_Layer1
group subset_Layer1 id 10601 10602 10603 10604 10605 10606 10607 10608 10609 10610
8990 atoms in group subset_Layer1
group subset_Layer1 id 10611 10612 10613 10614 10615 10616 10617 10618 10619 10620
9000 atoms in group subset_Layer1
group subset_Layer1 id 10621 10622 10623 10624 10625 10626 10627 10628 10629 10630
9010 atoms in group subset_Layer1
group subset_Layer1 id 10631 10632 10633 10634 10635 10636 10637 10638 10639 10640
9020 atoms in group subset_Layer1
group subset_Layer1 id 10641 10642 10643 10644 10645 10646 10647 10648 10649 10650
9030 atoms in group subset_Layer1
group subset_Layer1 id 10651 10652 10653 10654 10655 10656 10657 10658 10659 10660
9040 atoms in group subset_Layer1
group subset_Layer1 id 10661 10662 10663 10664 10665 10666 10667 10668 10669 10670
9050 atoms in group subset_Layer1
group subset_Layer1 id 10671 10672 10673 10674 10675 10676 10677 10678 10679 10680
9060 atoms in group subset_Layer1
group subset_Layer1 id 10681 10682 10683 10684 10685 10686 10687 10688 10689 10690
9070 atoms in group subset_Layer1
group subset_Layer1 id 10691 10692 10693 10694 10695 10696 10697 10698 10699 10700
9080 atoms in group subset_Layer1
group subset_Layer1 id 10701 10702 10703 10704 10705 10706 10707 10708 10709 10710
9090 atoms in group subset_Layer1
group subset_Layer1 id 10711 10712 10713 10714 10715 10716 10717 10718 10719 10720
9100 atoms in group subset_Layer1
group subset_Layer1 id 10721 10722 10723 10724 10725 10726 10727 10728 10729 10730
9110 atoms in group subset_Layer1
group subset_Layer1 id 10731 10732 10733 10734 10735 10736 10737 10738 10739 10740
9120 atoms in group subset_Layer1
group subset_Layer1 id 10741 10742 10743 10744 10745 10746 10747 10748 10749 10750
9130 atoms in group subset_Layer1
group subset_Layer1 id 10751 10752 10753 10754 10755 10756 10757 10758 10759 10760
9140 atoms in group subset_Layer1
group subset_Layer1 id 10761 10762 10763 10764 10765 10766 10767 10768 10769 10770
9150 atoms in group subset_Layer1
group subset_Layer1 id 10771 10772 10773 10774 10775 10776 10777 10778 10779 10780
9160 atoms in group subset_Layer1
group subset_Layer1 id 10781 10782 10783 10784 10785 10786 10787 10788 10789 10790
9170 atoms in group subset_Layer1
group subset_Layer1 id 10791 10792 10793 10794 10795 10796 10797 10798 10799 10800
9180 atoms in group subset_Layer1
group subset_Layer1 id 10801 10802 10803 10804 10805 10806 10807 10808
9188 atoms in group subset_Layer1
group subset_jiemian-k id 1717
1 atoms in group subset_jiemian-k
group subset_jiemian-Na id 1630 1647 1655 1677
4 atoms in group subset_jiemian-Na
group subset_jiemian-Cl id 1938 1949 2048 2073 2108 2132 2184 2187 2190
9 atoms in group subset_jiemian-Cl
group subset_jiemian-oh id 2481 2634 2685 2964 3015 3054 3183 3465 3522 3723
10 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 3792 3984 4029 4074 4086 4131 4152 4221 4296 4344
20 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 4362 4551 4605 4674 4677 4737 4764 4956 5007 5070
30 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 5076 5127 5259 5334 5343 5655 5766 5874 5916 5922
40 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 5979 6036 6384 6432 6438 6441 6495 6525 6534 6621
50 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 6642 6810 6837 6879 6906 6951 6966 7056 7173 7218
60 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 7323 7353 7521 7560 7584 7674 8148 8238 8841 8862
70 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 8892 8961 9003 9045 9321 9420 9477 9501 9552 9573
80 atoms in group subset_jiemian-oh
group subset_jiemian-oh id 9819 9930 10137 10203 10254 10494 10524 10536 10581 10734
90 atoms in group subset_jiemian-oh
group subset_jiemian-ho id 2482 2483 2635 2636 2686 2687 2965 3016 3017 3055
10 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 3056 3185 3427 3466 3467 3523 3524 3724 3725 3793
20 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 3985 3986 4030 4031 4075 4076 4088 4132 4133 4153
30 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 4154 4222 4223 4297 4298 4345 4346 4363 4364 4552
40 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 4553 4606 4607 4676 4738 4739 4765 4766 4957 4958
50 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 5008 5009 5071 5072 5077 5260 5261 5335 5336 5344
60 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 5345 5380 5483 5656 5767 5768 5875 5876 5917 5918
70 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 5923 5980 5981 6037 6385 6386 6433 6434 6439 6440
80 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 6442 6443 6496 6497 6526 6527 6535 6536 6589 6622
90 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 6623 6644 6811 6812 6838 6839 6880 6881 6907 6908
100 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 6952 6953 6967 6968 7057 7058 7174 7175 7220 7324
110 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 7325 7355 7522 7523 7561 7562 7585 7586 7675 7676
120 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 8149 8150 8239 8240 8447 8842 8843 8863 8893 8894
130 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 8962 8963 8987 9004 9005 9047 9097 9098 9322 9421
140 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 9422 9451 9454 9469 9470 9478 9479 9502 9503 9548
150 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 9553 9554 9574 9575 9703 9820 9821 9931 9932 10138
160 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 10139 10204 10205 10496 10525 10526 10538 10582 10583 10715
170 atoms in group subset_jiemian-ho
group subset_jiemian-ho id 10735 10736
172 atoms in group subset_jiemian-ho
group subset_jiemian7-ho id 2381 2386 2387 2494 2495 2515 2516 2539 2540 2548
10 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 2549 2587 2588 2644 2671 2672 2725 2726 2734 2735
20 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 2737 2738 2821 2822 2861 2881 2882 2884 2885 2896
30 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 2897 2902 2903 2972 3095 3130 3131 3154 3155 3226
40 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 3227 3244 3250 3251 3269 3280 3281 3295 3296 3388
50 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 3389 3424 3425 3475 3476 3611 3649 3650 3661 3662
60 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 3682 3683 3685 3778 3779 3809 3856 3857 4060 4061
70 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 4072 4073 4105 4106 4117 4150 4151 4162 4163 4234
80 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 4235 4244 4414 4415 4486 4534 4535 4549 4550 4682
90 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 4753 4754 4780 4789 4790 4804 4805 4988 5002 5003
100 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 5014 5015 5039 5180 5212 5213 5288 5317 5318 5326
110 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 5327 5371 5372 5395 5428 5429 5521 5597 5665 5666
120 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 5671 5683 5684 5705 5720 5758 5759 5761 5762 5812
130 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 5813 5860 6016 6017 6091 6092 6121 6122 6238 6239
140 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 6292 6293 6302 6319 6320 6340 6455 6499 6500 6505
150 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 6515 6550 6551 6595 6596 6607 6608 6619 6620 6625
160 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 6626 6628 6629 6652 6653 6721 6722 6745 6746 6793
170 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 6794 6842 6874 6875 6883 6884 6892 6893 6896 7261
180 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 7262 7342 7343 7351 7432 7433 7483 7484 7531 7532
190 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 7537 7538 7552 7553 7627 7628 7732 7733 7786 7787
200 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 7838 7870 7871 7921 7922 7930 7931 7933 7934 7946
210 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 7948 7949 7969 7970 7984 7985 8029 8074 8075 8102
220 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 8137 8138 8210 8227 8269 8270 8278 8311 8312 8410
230 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 8411 8425 8426 8441 8536 8537 8542 8543 8548 8666
240 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 8710 8737 8764 8765 8767 8768 8779 8780 8791 8792
250 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 8800 8803 8836 8837 8887 8888 9025 9080 9086 9107
260 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 9256 9257 9280 9286 9287 9353 9379 9380 9406 9407
270 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 9430 9436 9437 9571 9572 9580 9581 9595 9619 9818
280 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 9839 9847 9848 9868 9869 9905 9922 9923 9937 10000
290 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 10045 10046 10054 10055 10057 10058 10072 10078 10079 10129
300 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 10130 10165 10166 10168 10169 10180 10181 10264 10265 10288
310 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 10387 10388 10405 10406 10429 10430 10475 10543 10544 10705
320 atoms in group subset_jiemian7-ho
group subset_jiemian7-ho id 10706 10780 10781
323 atoms in group subset_jiemian7-ho
group subset_jiemian7-oh id 2379 2385 2493 2514 2538 2547 2586 2643 2670 2724
10 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 2733 2736 2820 2880 2883 2895 2901 3129 3153 3225
20 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 3249 3267 3279 3294 3387 3423 3474 3648 3660 3681
30 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 3777 3807 3855 4059 4071 4104 4116 4149 4161 4233
40 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 4242 4413 4533 4752 4788 4803 5001 5013 5037 5178
50 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 5211 5316 5325 5394 5427 5595 5664 5670 5682 5703
60 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 5718 5757 5760 5811 6015 6090 6120 6291 6300 6318
70 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 6498 6504 6549 6594 6618 6624 6627 6651 6720 6744
80 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 6792 6840 6873 6882 6891 6894 7260 7341 7431 7482
90 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 7530 7536 7551 7626 7731 7785 7836 7869 7920 7929
100 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 7932 7947 7968 7983 8073 8136 8268 8277 8310 8409
110 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 8424 8535 8541 8547 8664 8709 8736 8763 8766 8778
120 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 8790 8799 8802 8835 8886 9078 9255 9285 9351 9378
130 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 9405 9429 9435 9570 9579 9618 9837 9846 9867 9903
140 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 9921 10044 10053 10056 10071 10077 10128 10164 10167 10179
150 atoms in group subset_jiemian7-oh
group subset_jiemian7-oh id 10263 10287 10386 10404 10428 10542 10704 10779
158 atoms in group subset_jiemian7-oh
group subset_jiemian7-na id 1649 1668 1671
3 atoms in group subset_jiemian7-na
group subset_jiemian7-k id 1713
1 atoms in group subset_jiemian7-k
group subset_jiemian7-cl id 1883 1887 1895 1900 1912 1915 1968 1990 2020 2026
10 atoms in group subset_jiemian7-cl
group subset_jiemian7-cl id 2031 2057 2092 2102 2122 2142 2143 2161 2198
19 atoms in group subset_jiemian7-cl
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 3000 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 3000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25537807
grid = 30 30 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0034433421
estimated relative force accuracy = 1.0369522e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7260 1800
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 15
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) = 12.71 | 13.41 | 14.05 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 86.314748 3129.1433 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -2.3328416e-05 -1.7555582e-06 0.00079723053
100 30.14586 100.8977 -7433.9541 141184.09 1.4079299 7397.1402 7543.2811 7361.4408 -153.25636 84.37736 -96.191162 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.9061564 -17.480394 31.603851
200 11.241133 49.791892 -7221.386 141184.09 1.4079299 7216.4736 7249.1131 7198.5713 -133.54741 115.60654 -35.077623 -298445 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.8144682 -18.604316 46.023797
300 5.1117738 40.786288 -6989.0949 141184.09 1.4079299 6984.0233 6970.1817 7013.0798 -25.303882 105.54756 -71.926168 -298587.96 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.5400418 0.25609264 46.360958
400 4.8007429 25.224979 -6913.7553 141184.09 1.4079299 6899.1286 6894.0843 6948.0531 49.110079 201.01376 -22.134736 -298687.77 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2833063 -0.94576777 39.216473
500 2.7166707 19.584483 -6828.0091 141184.09 1.4079299 6798.7946 6776.2933 6908.9394 33.107474 169.00355 12.19481 -298739.74 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 9.9835596 -2.5635106 38.226283
600 1.5306757 12.251012 -6818.6135 141184.09 1.4079299 6757.897 6793.5602 6904.3833 44.736874 195.74415 19.29594 -298758.2 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.353417 -1.0848829 36.05994
700 2.4920311 14.285052 -6798.1306 141184.09 1.4079299 6724.836 6765.3587 6904.197 49.459587 161.45237 32.410122 -298774.6 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9681686 2.1171898 27.519523
800 0.78309946 5.356378 -6802.5782 141184.09 1.4079299 6714.4789 6781.2597 6911.9961 29.518065 208.7934 39.748597 -298786.31 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.2801305 -1.2327304 28.480848
900 1.7311595 11.701678 -6772.8151 141184.09 1.4079299 6706.1091 6744.4164 6867.9197 19.573243 241.50657 38.652509 -298789.06 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.3330334 -0.84505639 23.033776
1000 1.7455366 7.4604181 -6691.2501 141184.09 1.4079299 6659.4547 6673.6444 6740.6511 26.690705 247.00127 37.301644 -298798.49 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.4637496 -3.9582394 14.667593
1100 0.62586037 3.0396193 -6677.6891 141184.09 1.4079299 6652.4599 6665.6395 6714.9679 23.663686 234.00735 36.367151 -298800.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.2870703 -3.1226016 14.703431
1200 3.054244 8.9191142 -6599.129 141184.09 1.4079299 6586.9687 6627.7695 6582.6487 33.525201 222.8366 30.595728 -298803.12 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.7701372 -4.3921381 16.308366
1300 0.82031647 5.7917244 -6569.1075 141184.09 1.4079299 6573.6218 6606.9742 6526.7265 33.486108 215.82661 29.337027 -298810.8 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.8612536 -3.2901315 12.292389
1400 0.69606009 5.2646963 -6563.1852 141184.09 1.4079299 6563.3045 6606.9147 6519.3365 38.730958 242.30879 16.696392 -298812.76 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.7365593 -2.0772601 11.258259
1500 1.966924 7.613647 -6523.0604 141184.09 1.4079299 6534.6614 6579.3349 6455.1847 41.700629 258.3195 18.050592 -298816.17 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.2550009 0.31392906 13.07226
1600 0.50629696 3.6456409 -6499.0455 141184.09 1.4079299 6522.9158 6566.6847 6407.536 48.190331 246.60603 5.3506253 -298819.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1325693 -1.8512981 11.84796
1700 2.124725 7.5688506 -6443.6813 141184.09 1.4079299 6458.9943 6533.8978 6338.1518 32.711093 235.13206 -1.8260278 -298826.47 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.72987987 -4.4180176 13.536194
1800 1.3845275 7.6102032 -6425.925 141184.09 1.4079299 6414.725 6544.15 6318.9002 13.925959 228.12676 21.744243 -298831.78 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4376071 1.0408379 7.901974
1900 0.87163204 5.0315214 -6364.9552 141184.09 1.4079299 6359.7558 6502.5034 6232.6063 20.177891 205.25252 20.303293 -298840.27 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4619531 0.045151414 15.339519
2000 1.6657867 7.8977058 -6316.6061 141184.09 1.4079299 6338.2669 6465.1899 6146.3616 3.8743698 201.52232 27.808876 -298847.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.6073043 -0.10795728 16.513026
2100 0.31928224 2.5657952 -6294.5818 141184.09 1.4079299 6314.8172 6452.2749 6116.6535 10.52006 194.31316 23.206239 -298848.69 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.5124133 -1.1047877 16.147099
2200 0.83000253 3.9509848 -6238.8514 141184.09 1.4079299 6266.1716 6412.503 6037.8797 13.688049 186.88428 24.779578 -298849.66 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2412087 0.0090168317 14.922443
2300 1.5239876 5.4914619 -6163.3768 141184.09 1.4079299 6217.629 6355.5734 5916.9281 22.226406 181.13049 28.004465 -298853.51 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.215115 0.11450569 11.271623
2400 1.1989875 6.7213306 -6110.464 141184.09 1.4079299 6178.7205 6317.6911 5834.9805 8.3425691 183.16236 40.324673 -298857.38 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.7051783 1.5428136 8.677117
2500 0.59578128 4.3575183 -6067.5734 141184.09 1.4079299 6148.6108 6298.7741 5755.3354 8.9319384 173.43087 34.797067 -298859.45 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.799064 0.61982107 12.77466
2600 1.9573313 10.12545 -5958.3392 141184.09 1.4079299 6079.4556 6242.8892 5552.6728 -2.807508 190.87725 23.290777 -298878.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.86379769 0.059363297 17.702723
2700 0.50959032 3.5891962 -5954.9779 141184.09 1.4079299 6073.4511 6235.1903 5556.2922 -3.7620553 193.34607 32.011763 -298880.97 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.2114015 1.2881019 15.715884
2800 0.47328792 3.3534066 -5940.117 141184.09 1.4079299 6064.0408 6218.9653 5537.3451 -4.889728 192.11468 36.04133 -298883.48 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.0054963 2.2315021 12.795116
2900 0.90264815 4.2498074 -5902.2997 141184.09 1.4079299 6039.3528 6190.8347 5476.7115 -10.627823 199.91871 35.02497 -298884.84 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.066846628 2.825953 12.714542
3000 0.26814312 1.6679768 -5899.978 141184.09 1.4079299 6036.9442 6190.5906 5472.3992 -4.0691771 190.68869 36.07653 -298885.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.6602424 0.66938222 9.6232069
Loop time of 46.7938 on 32 procs for 3000 steps with 10808 atoms
98.9% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-286872.886379905 -298885.536180725 -298885.540088267
Force two-norm initial, final = 3129.1433 1.6679768
Force max component initial, final = 86.314748 0.26814312
Final line search alpha, max atom move = 0.0016443386 0.00044091807
Iterations, force evaluations = 3000 5268
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.0081 | 23.605 | 35.198 | 220.5 | 50.44
Bond | 0.0045248 | 0.079044 | 0.12831 | 15.8 | 0.17
Kspace | 8.2598 | 19.919 | 37.69 | 241.8 | 42.57
Neigh | 0.44712 | 0.44838 | 0.45021 | 0.1 | 0.96
Comm | 1.7894 | 2.2687 | 2.462 | 14.5 | 4.85
Output | 0.011948 | 0.011972 | 0.012378 | 0.1 | 0.03
Modify | 0.006495 | 0.01025 | 0.016465 | 3.0 | 0.02
Other | | 0.4514 | | | 0.96
Nlocal: 337.75 ave 441 max 160 min
Histogram: 4 4 0 0 2 2 0 4 3 13
Nghost: 6441.31 ave 8043 max 4279 min
Histogram: 4 4 0 4 3 1 1 3 0 12
Neighs: 161719 ave 243504 max 34972 min
Histogram: 8 0 0 0 1 7 0 0 2 14
Total # of neighbors = 5174997
Ave neighs/atom = 478.81171
Ave special neighs/atom = 1.6184308
Neighbor list builds = 48
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
2812 = # 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) = 0.25537807
grid = 30 30 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0034433421
estimated relative force accuracy = 1.0369522e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7260 1800
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 1.00022 0.0683891 8436
2 97.8065 10.268 2812
Per MPI rank memory allocation (min/avg/max) = 12.46 | 13.16 | 13.65 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 -2348.6164 141184.09 1.4079299 407.8254 6.8547611 32.216806 0 0 34634.878 -53383.538 -312.04795 -284230.21 -302939.8 9325.2516
SHAKE stats (type/ave/delta/count) on step 50000
2 0.97 1.42271e-06 8436
2 103.7 0.000110145 2812