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 4 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 = 0.045 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_Li_1 id 1621 1622 1623 1624 1625 1626 1627 7 atoms in group subset_Li_1 group subset_Na_1 id 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 10 atoms in group subset_Na_1 group subset_Na_1 id 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 20 atoms in group subset_Na_1 group subset_Na_1 id 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 30 atoms in group subset_Na_1 group subset_Na_1 id 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 40 atoms in group subset_Na_1 group subset_Na_1 id 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 50 atoms in group subset_Na_1 group subset_Na_1 id 1678 1679 1680 1681 1682 1683 56 atoms in group subset_Na_1 group subset_K_1 id 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 10 atoms in group subset_K_1 group subset_K_1 id 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 20 atoms in group subset_K_1 group subset_K_1 id 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 30 atoms in group subset_K_1 group subset_K_1 id 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 40 atoms in group subset_K_1 group subset_Mg_1 id 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 10 atoms in group subset_Mg_1 group subset_Mg_1 id 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 20 atoms in group subset_Mg_1 group subset_Mg_1 id 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 30 atoms in group subset_Mg_1 group subset_Mg_1 id 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 40 atoms in group subset_Mg_1 group subset_Mg_1 id 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 50 atoms in group subset_Mg_1 group subset_Mg_1 id 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 60 atoms in group subset_Mg_1 group subset_Mg_1 id 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 70 atoms in group subset_Mg_1 group subset_Mg_1 id 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 80 atoms in group subset_Mg_1 group subset_Mg_1 id 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 90 atoms in group subset_Mg_1 group subset_Mg_1 id 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 100 atoms in group subset_Mg_1 group subset_Mg_1 id 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 110 atoms in group subset_Mg_1 group subset_Mg_1 id 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 120 atoms in group subset_Mg_1 group subset_Mg_1 id 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 130 atoms in group subset_Mg_1 group subset_Mg_1 id 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 140 atoms in group subset_Mg_1 group subset_Mg_1 id 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 150 atoms in group subset_Mg_1 group subset_Mg_1 id 1874 151 atoms in group subset_Mg_1 group subset_Cl_1 id 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 10 atoms in group subset_Cl_1 group subset_Cl_1 id 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 20 atoms in group subset_Cl_1 group subset_Cl_1 id 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 30 atoms in group subset_Cl_1 group subset_Cl_1 id 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 40 atoms in group subset_Cl_1 group subset_Cl_1 id 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 50 atoms in group subset_Cl_1 group subset_Cl_1 id 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 60 atoms in group subset_Cl_1 group subset_Cl_1 id 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 70 atoms in group subset_Cl_1 group subset_Cl_1 id 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 80 atoms in group subset_Cl_1 group subset_Cl_1 id 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 90 atoms in group subset_Cl_1 group subset_Cl_1 id 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 100 atoms in group subset_Cl_1 group subset_Cl_1 id 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 110 atoms in group subset_Cl_1 group subset_Cl_1 id 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 120 atoms in group subset_Cl_1 group subset_Cl_1 id 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 130 atoms in group subset_Cl_1 group subset_Cl_1 id 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 140 atoms in group subset_Cl_1 group subset_Cl_1 id 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 150 atoms in group subset_Cl_1 group subset_Cl_1 id 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 160 atoms in group subset_Cl_1 group subset_Cl_1 id 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 170 atoms in group subset_Cl_1 group subset_Cl_1 id 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 180 atoms in group subset_Cl_1 group subset_Cl_1 id 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 190 atoms in group subset_Cl_1 group subset_Cl_1 id 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 200 atoms in group subset_Cl_1 group subset_Cl_1 id 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 210 atoms in group subset_Cl_1 group subset_Cl_1 id 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 220 atoms in group subset_Cl_1 group subset_Cl_1 id 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 230 atoms in group subset_Cl_1 group subset_Cl_1 id 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 240 atoms in group subset_Cl_1 group subset_Cl_1 id 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 250 atoms in group subset_Cl_1 group subset_Cl_1 id 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 260 atoms in group subset_Cl_1 group subset_Cl_1 id 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 270 atoms in group subset_Cl_1 group subset_Cl_1 id 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 280 atoms in group subset_Cl_1 group subset_Cl_1 id 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 290 atoms in group subset_Cl_1 group subset_Cl_1 id 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 300 atoms in group subset_Cl_1 group subset_Cl_1 id 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 310 atoms in group subset_Cl_1 group subset_Cl_1 id 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 320 atoms in group subset_Cl_1 group subset_Cl_1 id 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 330 atoms in group subset_Cl_1 group subset_Cl_1 id 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 340 atoms in group subset_Cl_1 group subset_Cl_1 id 2215 2216 2217 343 atoms in group subset_Cl_1 group subset_O(SO4)_1 id 2219 2220 2221 2222 2224 2225 2226 2227 2229 2230 10 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2231 2232 2234 2235 2236 2237 2239 2240 2241 2242 20 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2244 2245 2246 2247 2249 2250 2251 2252 2254 2255 30 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2256 2257 2259 2260 2261 2262 2264 2265 2266 2267 40 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2269 2270 2271 2272 2274 2275 2276 2277 2279 2280 50 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2281 2282 2284 2285 2286 2287 2289 2290 2291 2292 60 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2294 2295 2296 2297 2299 2300 2301 2302 2304 2305 70 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2306 2307 2309 2310 2311 2312 2314 2315 2316 2317 80 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2319 2320 2321 2322 2324 2325 2326 2327 2329 2330 90 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2331 2332 2334 2335 2336 2337 2339 2340 2341 2342 100 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2344 2345 2346 2347 2349 2350 2351 2352 2354 2355 110 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2356 2357 2359 2360 2361 2362 2364 2365 2366 2367 120 atoms in group subset_O(SO4)_1 group subset_O(SO4)_1 id 2369 2370 2371 2372 124 atoms in group subset_O(SO4)_1 group subset_S(SO4)_1 id 2218 2223 2228 2233 2238 2243 2248 2253 2258 2263 10 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 2268 2273 2278 2283 2288 2293 2298 2303 2308 2313 20 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 2318 2323 2328 2333 2338 2343 2348 2353 2358 2363 30 atoms in group subset_S(SO4)_1 group subset_S(SO4)_1 id 2368 31 atoms in group subset_S(SO4)_1 group subset_O(H2O)_1 id 2373 2376 2379 2382 2385 2388 2391 2394 2397 2400 10 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2403 2406 2409 2412 2415 2418 2421 2424 2427 2430 20 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2433 2436 2439 2442 2445 2448 2451 2454 2457 2460 30 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2463 2466 2469 2472 2475 2478 2481 2484 2487 2490 40 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2493 2496 2499 2502 2505 2508 2511 2514 2517 2520 50 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2523 2526 2529 2532 2535 2538 2541 2544 2547 2550 60 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2553 2556 2559 2562 2565 2568 2571 2574 2577 2580 70 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2583 2586 2589 2592 2595 2598 2601 2604 2607 2610 80 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2613 2616 2619 2622 2625 2628 2631 2634 2637 2640 90 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2643 2646 2649 2652 2655 2658 2661 2664 2667 2670 100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2673 2676 2679 2682 2685 2688 2691 2694 2697 2700 110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2703 2706 2709 2712 2715 2718 2721 2724 2727 2730 120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2733 2736 2739 2742 2745 2748 2751 2754 2757 2760 130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2763 2766 2769 2772 2775 2778 2781 2784 2787 2790 140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2793 2796 2799 2802 2805 2808 2811 2814 2817 2820 150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2823 2826 2829 2832 2835 2838 2841 2844 2847 2850 160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2853 2856 2859 2862 2865 2868 2871 2874 2877 2880 170 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2883 2886 2889 2892 2895 2898 2901 2904 2907 2910 180 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2913 2916 2919 2922 2925 2928 2931 2934 2937 2940 190 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2943 2946 2949 2952 2955 2958 2961 2964 2967 2970 200 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 2973 2976 2979 2982 2985 2988 2991 2994 2997 3000 210 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3003 3006 3009 3012 3015 3018 3021 3024 3027 3030 220 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3033 3036 3039 3042 3045 3048 3051 3054 3057 3060 230 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3063 3066 3069 3072 3075 3078 3081 3084 3087 3090 240 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3093 3096 3099 3102 3105 3108 3111 3114 3117 3120 250 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3123 3126 3129 3132 3135 3138 3141 3144 3147 3150 260 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3153 3156 3159 3162 3165 3168 3171 3174 3177 3180 270 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3183 3186 3189 3192 3195 3198 3201 3204 3207 3210 280 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3213 3216 3219 3222 3225 3228 3231 3234 3237 3240 290 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3243 3246 3249 3252 3255 3258 3261 3264 3267 3270 300 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3273 3276 3279 3282 3285 3288 3291 3294 3297 3300 310 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3303 3306 3309 3312 3315 3318 3321 3324 3327 3330 320 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3333 3336 3339 3342 3345 3348 3351 3354 3357 3360 330 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3363 3366 3369 3372 3375 3378 3381 3384 3387 3390 340 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3393 3396 3399 3402 3405 3408 3411 3414 3417 3420 350 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 3423 3426 3429 3432 3435 3438 3441 3444 3447 3450 360 atoms in group 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subset_O(H2O)_1 group subset_O(H2O)_1 id 5073 5076 5079 5082 5085 5088 5091 5094 5097 5100 910 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5103 5106 5109 5112 5115 5118 5121 5124 5127 5130 920 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5133 5136 5139 5142 5145 5148 5151 5154 5157 5160 930 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5163 5166 5169 5172 5175 5178 5181 5184 5187 5190 940 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5193 5196 5199 5202 5205 5208 5211 5214 5217 5220 950 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5223 5226 5229 5232 5235 5238 5241 5244 5247 5250 960 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5253 5256 5259 5262 5265 5268 5271 5274 5277 5280 970 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5283 5286 5289 5292 5295 5298 5301 5304 5307 5310 980 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5313 5316 5319 5322 5325 5328 5331 5334 5337 5340 990 atoms in group 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subset_O(H2O)_1 group subset_O(H2O)_1 id 5613 5616 5619 5622 5625 5628 5631 5634 5637 5640 1090 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5643 5646 5649 5652 5655 5658 5661 5664 5667 5670 1100 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5673 5676 5679 5682 5685 5688 5691 5694 5697 5700 1110 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5703 5706 5709 5712 5715 5718 5721 5724 5727 5730 1120 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5733 5736 5739 5742 5745 5748 5751 5754 5757 5760 1130 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5763 5766 5769 5772 5775 5778 5781 5784 5787 5790 1140 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5793 5796 5799 5802 5805 5808 5811 5814 5817 5820 1150 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5823 5826 5829 5832 5835 5838 5841 5844 5847 5850 1160 atoms in group subset_O(H2O)_1 group subset_O(H2O)_1 id 5853 5856 5859 5862 5865 5868 5871 5874 5877 5880 1170 atoms in group 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subset_H(H2O)_1 id 9859 9860 9862 9863 9865 9866 9868 9869 9871 9872 5000 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9874 9875 9877 9878 9880 9881 9883 9884 9886 9887 5010 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9889 9890 9892 9893 9895 9896 9898 9899 9901 9902 5020 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9904 9905 9907 9908 9910 9911 9913 9914 9916 9917 5030 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9919 9920 9922 9923 9925 9926 9928 9929 9931 9932 5040 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9934 9935 9937 9938 9940 9941 9943 9944 9946 9947 5050 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9949 9950 9952 9953 9955 9956 9958 9959 9961 9962 5060 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9964 9965 9967 9968 9970 9971 9973 9974 9976 9977 5070 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9979 9980 9982 9983 9985 9986 9988 9989 9991 9992 5080 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 9994 9995 9997 9998 10000 10001 10003 10004 10006 10007 5090 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10009 10010 10012 10013 10015 10016 10018 10019 10021 10022 5100 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10024 10025 10027 10028 10030 10031 10033 10034 10036 10037 5110 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10039 10040 10042 10043 10045 10046 10048 10049 10051 10052 5120 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10054 10055 10057 10058 10060 10061 10063 10064 10066 10067 5130 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10069 10070 10072 10073 10075 10076 10078 10079 10081 10082 5140 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10084 10085 10087 10088 10090 10091 10093 10094 10096 10097 5150 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10099 10100 10102 10103 10105 10106 10108 10109 10111 10112 5160 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10114 10115 10117 10118 10120 10121 10123 10124 10126 10127 5170 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10129 10130 10132 10133 10135 10136 10138 10139 10141 10142 5180 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10144 10145 10147 10148 10150 10151 10153 10154 10156 10157 5190 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10159 10160 10162 10163 10165 10166 10168 10169 10171 10172 5200 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10174 10175 10177 10178 10180 10181 10183 10184 10186 10187 5210 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10189 10190 10192 10193 10195 10196 10198 10199 10201 10202 5220 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10204 10205 10207 10208 10210 10211 10213 10214 10216 10217 5230 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10219 10220 10222 10223 10225 10226 10228 10229 10231 10232 5240 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10234 10235 10237 10238 10240 10241 10243 10244 10246 10247 5250 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10249 10250 10252 10253 10255 10256 10258 10259 10261 10262 5260 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10264 10265 10267 10268 10270 10271 10273 10274 10276 10277 5270 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10279 10280 10282 10283 10285 10286 10288 10289 10291 10292 5280 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10294 10295 10297 10298 10300 10301 10303 10304 10306 10307 5290 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10309 10310 10312 10313 10315 10316 10318 10319 10321 10322 5300 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10324 10325 10327 10328 10330 10331 10333 10334 10336 10337 5310 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10339 10340 10342 10343 10345 10346 10348 10349 10351 10352 5320 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10354 10355 10357 10358 10360 10361 10363 10364 10366 10367 5330 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10369 10370 10372 10373 10375 10376 10378 10379 10381 10382 5340 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10384 10385 10387 10388 10390 10391 10393 10394 10396 10397 5350 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10399 10400 10402 10403 10405 10406 10408 10409 10411 10412 5360 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10414 10415 10417 10418 10420 10421 10423 10424 10426 10427 5370 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10429 10430 10432 10433 10435 10436 10438 10439 10441 10442 5380 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10444 10445 10447 10448 10450 10451 10453 10454 10456 10457 5390 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10459 10460 10462 10463 10465 10466 10468 10469 10471 10472 5400 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10474 10475 10477 10478 10480 10481 10483 10484 10486 10487 5410 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10489 10490 10492 10493 10495 10496 10498 10499 10501 10502 5420 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10504 10505 10507 10508 10510 10511 10513 10514 10516 10517 5430 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10519 10520 10522 10523 10525 10526 10528 10529 10531 10532 5440 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10534 10535 10537 10538 10540 10541 10543 10544 10546 10547 5450 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10549 10550 10552 10553 10555 10556 10558 10559 10561 10562 5460 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10564 10565 10567 10568 10570 10571 10573 10574 10576 10577 5470 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10579 10580 10582 10583 10585 10586 10588 10589 10591 10592 5480 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10594 10595 10597 10598 10600 10601 10603 10604 10606 10607 5490 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10609 10610 10612 10613 10615 10616 10618 10619 10621 10622 5500 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10624 10625 10627 10628 10630 10631 10633 10634 10636 10637 5510 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10639 10640 10642 10643 10645 10646 10648 10649 10651 10652 5520 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10654 10655 10657 10658 10660 10661 10663 10664 10666 10667 5530 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10669 10670 10672 10673 10675 10676 10678 10679 10681 10682 5540 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10684 10685 10687 10688 10690 10691 10693 10694 10696 10697 5550 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10699 10700 10702 10703 10705 10706 10708 10709 10711 10712 5560 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10714 10715 10717 10718 10720 10721 10723 10724 10726 10727 5570 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10729 10730 10732 10733 10735 10736 10738 10739 10741 10742 5580 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10744 10745 10747 10748 10750 10751 10753 10754 10756 10757 5590 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10759 10760 10762 10763 10765 10766 10768 10769 10771 10772 5600 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10774 10775 10777 10778 10780 10781 10783 10784 10786 10787 5610 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10789 10790 10792 10793 10795 10796 10798 10799 10801 10802 5620 atoms in group subset_H(H2O)_1 group subset_H(H2O)_1 id 10804 10805 10807 10808 5624 atoms in group subset_H(H2O)_1 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 group subset_Layer1 id 5871 5872 5873 5874 5875 5876 5877 5878 5879 5880 4260 atoms in group subset_Layer1 group subset_Layer1 id 5881 5882 5883 5884 5885 5886 5887 5888 5889 5890 4270 atoms in group subset_Layer1 group subset_Layer1 id 5891 5892 5893 5894 5895 5896 5897 5898 5899 5900 4280 atoms in group subset_Layer1 group subset_Layer1 id 5901 5902 5903 5904 5905 5906 5907 5908 5909 5910 4290 atoms in group subset_Layer1 group subset_Layer1 id 5911 5912 5913 5914 5915 5916 5917 5918 5919 5920 4300 atoms in group subset_Layer1 group subset_Layer1 id 5921 5922 5923 5924 5925 5926 5927 5928 5929 5930 4310 atoms in group subset_Layer1 group subset_Layer1 id 5931 5932 5933 5934 5935 5936 5937 5938 5939 5940 4320 atoms in group subset_Layer1 group subset_Layer1 id 5941 5942 5943 5944 5945 5946 5947 5948 5949 5950 4330 atoms in group subset_Layer1 group subset_Layer1 id 5951 5952 5953 5954 5955 5956 5957 5958 5959 5960 4340 atoms in group subset_Layer1 group subset_Layer1 id 5961 5962 5963 5964 5965 5966 5967 5968 5969 5970 4350 atoms in group subset_Layer1 group subset_Layer1 id 5971 5972 5973 5974 5975 5976 5977 5978 5979 5980 4360 atoms in group subset_Layer1 group subset_Layer1 id 5981 5982 5983 5984 5985 5986 5987 5988 5989 5990 4370 atoms in group subset_Layer1 group subset_Layer1 id 5991 5992 5993 5994 5995 5996 5997 5998 5999 6000 4380 atoms in group subset_Layer1 group subset_Layer1 id 6001 6002 6003 6004 6005 6006 6007 6008 6009 6010 4390 atoms in group subset_Layer1 group subset_Layer1 id 6011 6012 6013 6014 6015 6016 6017 6018 6019 6020 4400 atoms in group subset_Layer1 group subset_Layer1 id 6021 6022 6023 6024 6025 6026 6027 6028 6029 6030 4410 atoms in group subset_Layer1 group subset_Layer1 id 6031 6032 6033 6034 6035 6036 6037 6038 6039 6040 4420 atoms in group subset_Layer1 group subset_Layer1 id 6041 6042 6043 6044 6045 6046 6047 6048 6049 6050 4430 atoms in group subset_Layer1 group subset_Layer1 id 6051 6052 6053 6054 6055 6056 6057 6058 6059 6060 4440 atoms in group subset_Layer1 group subset_Layer1 id 6061 6062 6063 6064 6065 6066 6067 6068 6069 6070 4450 atoms in group subset_Layer1 group subset_Layer1 id 6071 6072 6073 6074 6075 6076 6077 6078 6079 6080 4460 atoms in group subset_Layer1 group subset_Layer1 id 6081 6082 6083 6084 6085 6086 6087 6088 6089 6090 4470 atoms in group subset_Layer1 group subset_Layer1 id 6091 6092 6093 6094 6095 6096 6097 6098 6099 6100 4480 atoms in group subset_Layer1 group subset_Layer1 id 6101 6102 6103 6104 6105 6106 6107 6108 6109 6110 4490 atoms in group subset_Layer1 group subset_Layer1 id 6111 6112 6113 6114 6115 6116 6117 6118 6119 6120 4500 atoms in group subset_Layer1 group subset_Layer1 id 6121 6122 6123 6124 6125 6126 6127 6128 6129 6130 4510 atoms in group subset_Layer1 group subset_Layer1 id 6131 6132 6133 6134 6135 6136 6137 6138 6139 6140 4520 atoms in group subset_Layer1 group subset_Layer1 id 6141 6142 6143 6144 6145 6146 6147 6148 6149 6150 4530 atoms in group subset_Layer1 group subset_Layer1 id 6151 6152 6153 6154 6155 6156 6157 6158 6159 6160 4540 atoms in group subset_Layer1 group subset_Layer1 id 6161 6162 6163 6164 6165 6166 6167 6168 6169 6170 4550 atoms in group subset_Layer1 group subset_Layer1 id 6171 6172 6173 6174 6175 6176 6177 6178 6179 6180 4560 atoms in group subset_Layer1 group subset_Layer1 id 6181 6182 6183 6184 6185 6186 6187 6188 6189 6190 4570 atoms in group subset_Layer1 group subset_Layer1 id 6191 6192 6193 6194 6195 6196 6197 6198 6199 6200 4580 atoms in group subset_Layer1 group subset_Layer1 id 6201 6202 6203 6204 6205 6206 6207 6208 6209 6210 4590 atoms in group subset_Layer1 group subset_Layer1 id 6211 6212 6213 6214 6215 6216 6217 6218 6219 6220 4600 atoms in group subset_Layer1 group subset_Layer1 id 6221 6222 6223 6224 6225 6226 6227 6228 6229 6230 4610 atoms in group subset_Layer1 group subset_Layer1 id 6231 6232 6233 6234 6235 6236 6237 6238 6239 6240 4620 atoms in group subset_Layer1 group subset_Layer1 id 6241 6242 6243 6244 6245 6246 6247 6248 6249 6250 4630 atoms in group subset_Layer1 group subset_Layer1 id 6251 6252 6253 6254 6255 6256 6257 6258 6259 6260 4640 atoms in group subset_Layer1 group subset_Layer1 id 6261 6262 6263 6264 6265 6266 6267 6268 6269 6270 4650 atoms in group subset_Layer1 group subset_Layer1 id 6271 6272 6273 6274 6275 6276 6277 6278 6279 6280 4660 atoms in group subset_Layer1 group subset_Layer1 id 6281 6282 6283 6284 6285 6286 6287 6288 6289 6290 4670 atoms in group subset_Layer1 group subset_Layer1 id 6291 6292 6293 6294 6295 6296 6297 6298 6299 6300 4680 atoms in group subset_Layer1 group subset_Layer1 id 6301 6302 6303 6304 6305 6306 6307 6308 6309 6310 4690 atoms in group subset_Layer1 group subset_Layer1 id 6311 6312 6313 6314 6315 6316 6317 6318 6319 6320 4700 atoms in group subset_Layer1 group subset_Layer1 id 6321 6322 6323 6324 6325 6326 6327 6328 6329 6330 4710 atoms in group subset_Layer1 group subset_Layer1 id 6331 6332 6333 6334 6335 6336 6337 6338 6339 6340 4720 atoms in group subset_Layer1 group subset_Layer1 id 6341 6342 6343 6344 6345 6346 6347 6348 6349 6350 4730 atoms in group subset_Layer1 group subset_Layer1 id 6351 6352 6353 6354 6355 6356 6357 6358 6359 6360 4740 atoms in group subset_Layer1 group subset_Layer1 id 6361 6362 6363 6364 6365 6366 6367 6368 6369 6370 4750 atoms in group subset_Layer1 group subset_Layer1 id 6371 6372 6373 6374 6375 6376 6377 6378 6379 6380 4760 atoms in group subset_Layer1 group subset_Layer1 id 6381 6382 6383 6384 6385 6386 6387 6388 6389 6390 4770 atoms in group subset_Layer1 group subset_Layer1 id 6391 6392 6393 6394 6395 6396 6397 6398 6399 6400 4780 atoms in group subset_Layer1 group subset_Layer1 id 6401 6402 6403 6404 6405 6406 6407 6408 6409 6410 4790 atoms in group subset_Layer1 group subset_Layer1 id 6411 6412 6413 6414 6415 6416 6417 6418 6419 6420 4800 atoms in group subset_Layer1 group subset_Layer1 id 6421 6422 6423 6424 6425 6426 6427 6428 6429 6430 4810 atoms in group subset_Layer1 group subset_Layer1 id 6431 6432 6433 6434 6435 6436 6437 6438 6439 6440 4820 atoms in group subset_Layer1 group subset_Layer1 id 6441 6442 6443 6444 6445 6446 6447 6448 6449 6450 4830 atoms in group subset_Layer1 group subset_Layer1 id 6451 6452 6453 6454 6455 6456 6457 6458 6459 6460 4840 atoms in group subset_Layer1 group subset_Layer1 id 6461 6462 6463 6464 6465 6466 6467 6468 6469 6470 4850 atoms in group subset_Layer1 group subset_Layer1 id 6471 6472 6473 6474 6475 6476 6477 6478 6479 6480 4860 atoms in group subset_Layer1 group subset_Layer1 id 6481 6482 6483 6484 6485 6486 6487 6488 6489 6490 4870 atoms in group subset_Layer1 group subset_Layer1 id 6491 6492 6493 6494 6495 6496 6497 6498 6499 6500 4880 atoms in group subset_Layer1 group subset_Layer1 id 6501 6502 6503 6504 6505 6506 6507 6508 6509 6510 4890 atoms in group subset_Layer1 group subset_Layer1 id 6511 6512 6513 6514 6515 6516 6517 6518 6519 6520 4900 atoms in group subset_Layer1 group subset_Layer1 id 6521 6522 6523 6524 6525 6526 6527 6528 6529 6530 4910 atoms in group subset_Layer1 group subset_Layer1 id 6531 6532 6533 6534 6535 6536 6537 6538 6539 6540 4920 atoms in group subset_Layer1 group subset_Layer1 id 6541 6542 6543 6544 6545 6546 6547 6548 6549 6550 4930 atoms in group subset_Layer1 group subset_Layer1 id 6551 6552 6553 6554 6555 6556 6557 6558 6559 6560 4940 atoms in group subset_Layer1 group subset_Layer1 id 6561 6562 6563 6564 6565 6566 6567 6568 6569 6570 4950 atoms in group subset_Layer1 group subset_Layer1 id 6571 6572 6573 6574 6575 6576 6577 6578 6579 6580 4960 atoms in group subset_Layer1 group subset_Layer1 id 6581 6582 6583 6584 6585 6586 6587 6588 6589 6590 4970 atoms in group subset_Layer1 group subset_Layer1 id 6591 6592 6593 6594 6595 6596 6597 6598 6599 6600 4980 atoms in group subset_Layer1 group subset_Layer1 id 6601 6602 6603 6604 6605 6606 6607 6608 6609 6610 4990 atoms in group subset_Layer1 group subset_Layer1 id 6611 6612 6613 6614 6615 6616 6617 6618 6619 6620 5000 atoms in group subset_Layer1 group subset_Layer1 id 6621 6622 6623 6624 6625 6626 6627 6628 6629 6630 5010 atoms in group subset_Layer1 group subset_Layer1 id 6631 6632 6633 6634 6635 6636 6637 6638 6639 6640 5020 atoms in group subset_Layer1 group subset_Layer1 id 6641 6642 6643 6644 6645 6646 6647 6648 6649 6650 5030 atoms in group subset_Layer1 group subset_Layer1 id 6651 6652 6653 6654 6655 6656 6657 6658 6659 6660 5040 atoms in group subset_Layer1 group subset_Layer1 id 6661 6662 6663 6664 6665 6666 6667 6668 6669 6670 5050 atoms in group subset_Layer1 group subset_Layer1 id 6671 6672 6673 6674 6675 6676 6677 6678 6679 6680 5060 atoms in group subset_Layer1 group subset_Layer1 id 6681 6682 6683 6684 6685 6686 6687 6688 6689 6690 5070 atoms in group subset_Layer1 group subset_Layer1 id 6691 6692 6693 6694 6695 6696 6697 6698 6699 6700 5080 atoms in group subset_Layer1 group subset_Layer1 id 6701 6702 6703 6704 6705 6706 6707 6708 6709 6710 5090 atoms in group subset_Layer1 group subset_Layer1 id 6711 6712 6713 6714 6715 6716 6717 6718 6719 6720 5100 atoms in group subset_Layer1 group subset_Layer1 id 6721 6722 6723 6724 6725 6726 6727 6728 6729 6730 5110 atoms in group subset_Layer1 group subset_Layer1 id 6731 6732 6733 6734 6735 6736 6737 6738 6739 6740 5120 atoms in group subset_Layer1 group subset_Layer1 id 6741 6742 6743 6744 6745 6746 6747 6748 6749 6750 5130 atoms in group subset_Layer1 group subset_Layer1 id 6751 6752 6753 6754 6755 6756 6757 6758 6759 6760 5140 atoms in group subset_Layer1 group subset_Layer1 id 6761 6762 6763 6764 6765 6766 6767 6768 6769 6770 5150 atoms in group subset_Layer1 group subset_Layer1 id 6771 6772 6773 6774 6775 6776 6777 6778 6779 6780 5160 atoms in group subset_Layer1 group subset_Layer1 id 6781 6782 6783 6784 6785 6786 6787 6788 6789 6790 5170 atoms in group subset_Layer1 group subset_Layer1 id 6791 6792 6793 6794 6795 6796 6797 6798 6799 6800 5180 atoms in group subset_Layer1 group subset_Layer1 id 6801 6802 6803 6804 6805 6806 6807 6808 6809 6810 5190 atoms in group subset_Layer1 group subset_Layer1 id 6811 6812 6813 6814 6815 6816 6817 6818 6819 6820 5200 atoms in group subset_Layer1 group subset_Layer1 id 6821 6822 6823 6824 6825 6826 6827 6828 6829 6830 5210 atoms in group subset_Layer1 group subset_Layer1 id 6831 6832 6833 6834 6835 6836 6837 6838 6839 6840 5220 atoms in group subset_Layer1 group subset_Layer1 id 6841 6842 6843 6844 6845 6846 6847 6848 6849 6850 5230 atoms in group subset_Layer1 group subset_Layer1 id 6851 6852 6853 6854 6855 6856 6857 6858 6859 6860 5240 atoms in group subset_Layer1 group subset_Layer1 id 6861 6862 6863 6864 6865 6866 6867 6868 6869 6870 5250 atoms in group subset_Layer1 group subset_Layer1 id 6871 6872 6873 6874 6875 6876 6877 6878 6879 6880 5260 atoms in group subset_Layer1 group subset_Layer1 id 6881 6882 6883 6884 6885 6886 6887 6888 6889 6890 5270 atoms in group subset_Layer1 group subset_Layer1 id 6891 6892 6893 6894 6895 6896 6897 6898 6899 6900 5280 atoms in group subset_Layer1 group subset_Layer1 id 6901 6902 6903 6904 6905 6906 6907 6908 6909 6910 5290 atoms in group subset_Layer1 group subset_Layer1 id 6911 6912 6913 6914 6915 6916 6917 6918 6919 6920 5300 atoms in group subset_Layer1 group subset_Layer1 id 6921 6922 6923 6924 6925 6926 6927 6928 6929 6930 5310 atoms in group subset_Layer1 group subset_Layer1 id 6931 6932 6933 6934 6935 6936 6937 6938 6939 6940 5320 atoms in group subset_Layer1 group subset_Layer1 id 6941 6942 6943 6944 6945 6946 6947 6948 6949 6950 5330 atoms in group subset_Layer1 group subset_Layer1 id 6951 6952 6953 6954 6955 6956 6957 6958 6959 6960 5340 atoms in group subset_Layer1 group subset_Layer1 id 6961 6962 6963 6964 6965 6966 6967 6968 6969 6970 5350 atoms in group subset_Layer1 group subset_Layer1 id 6971 6972 6973 6974 6975 6976 6977 6978 6979 6980 5360 atoms in group subset_Layer1 group subset_Layer1 id 6981 6982 6983 6984 6985 6986 6987 6988 6989 6990 5370 atoms in group subset_Layer1 group subset_Layer1 id 6991 6992 6993 6994 6995 6996 6997 6998 6999 7000 5380 atoms in group subset_Layer1 group subset_Layer1 id 7001 7002 7003 7004 7005 7006 7007 7008 7009 7010 5390 atoms in group subset_Layer1 group subset_Layer1 id 7011 7012 7013 7014 7015 7016 7017 7018 7019 7020 5400 atoms in group subset_Layer1 group subset_Layer1 id 7021 7022 7023 7024 7025 7026 7027 7028 7029 7030 5410 atoms in group subset_Layer1 group subset_Layer1 id 7031 7032 7033 7034 7035 7036 7037 7038 7039 7040 5420 atoms in group subset_Layer1 group subset_Layer1 id 7041 7042 7043 7044 7045 7046 7047 7048 7049 7050 5430 atoms in group subset_Layer1 group subset_Layer1 id 7051 7052 7053 7054 7055 7056 7057 7058 7059 7060 5440 atoms in group subset_Layer1 group subset_Layer1 id 7061 7062 7063 7064 7065 7066 7067 7068 7069 7070 5450 atoms in group subset_Layer1 group subset_Layer1 id 7071 7072 7073 7074 7075 7076 7077 7078 7079 7080 5460 atoms in group subset_Layer1 group subset_Layer1 id 7081 7082 7083 7084 7085 7086 7087 7088 7089 7090 5470 atoms in group subset_Layer1 group subset_Layer1 id 7091 7092 7093 7094 7095 7096 7097 7098 7099 7100 5480 atoms in group subset_Layer1 group subset_Layer1 id 7101 7102 7103 7104 7105 7106 7107 7108 7109 7110 5490 atoms in group subset_Layer1 group subset_Layer1 id 7111 7112 7113 7114 7115 7116 7117 7118 7119 7120 5500 atoms in group subset_Layer1 group subset_Layer1 id 7121 7122 7123 7124 7125 7126 7127 7128 7129 7130 5510 atoms in group subset_Layer1 group subset_Layer1 id 7131 7132 7133 7134 7135 7136 7137 7138 7139 7140 5520 atoms in group subset_Layer1 group subset_Layer1 id 7141 7142 7143 7144 7145 7146 7147 7148 7149 7150 5530 atoms in group subset_Layer1 group subset_Layer1 id 7151 7152 7153 7154 7155 7156 7157 7158 7159 7160 5540 atoms in group subset_Layer1 group subset_Layer1 id 7161 7162 7163 7164 7165 7166 7167 7168 7169 7170 5550 atoms in group subset_Layer1 group subset_Layer1 id 7171 7172 7173 7174 7175 7176 7177 7178 7179 7180 5560 atoms in group subset_Layer1 group subset_Layer1 id 7181 7182 7183 7184 7185 7186 7187 7188 7189 7190 5570 atoms in group subset_Layer1 group subset_Layer1 id 7191 7192 7193 7194 7195 7196 7197 7198 7199 7200 5580 atoms in group subset_Layer1 group subset_Layer1 id 7201 7202 7203 7204 7205 7206 7207 7208 7209 7210 5590 atoms in group subset_Layer1 group subset_Layer1 id 7211 7212 7213 7214 7215 7216 7217 7218 7219 7220 5600 atoms in group subset_Layer1 group subset_Layer1 id 7221 7222 7223 7224 7225 7226 7227 7228 7229 7230 5610 atoms in group subset_Layer1 group subset_Layer1 id 7231 7232 7233 7234 7235 7236 7237 7238 7239 7240 5620 atoms in group subset_Layer1 group subset_Layer1 id 7241 7242 7243 7244 7245 7246 7247 7248 7249 7250 5630 atoms in group subset_Layer1 group subset_Layer1 id 7251 7252 7253 7254 7255 7256 7257 7258 7259 7260 5640 atoms in group subset_Layer1 group subset_Layer1 id 7261 7262 7263 7264 7265 7266 7267 7268 7269 7270 5650 atoms in group subset_Layer1 group subset_Layer1 id 7271 7272 7273 7274 7275 7276 7277 7278 7279 7280 5660 atoms in group subset_Layer1 group subset_Layer1 id 7281 7282 7283 7284 7285 7286 7287 7288 7289 7290 5670 atoms in group subset_Layer1 group subset_Layer1 id 7291 7292 7293 7294 7295 7296 7297 7298 7299 7300 5680 atoms in group subset_Layer1 group subset_Layer1 id 7301 7302 7303 7304 7305 7306 7307 7308 7309 7310 5690 atoms in group subset_Layer1 group subset_Layer1 id 7311 7312 7313 7314 7315 7316 7317 7318 7319 7320 5700 atoms in group subset_Layer1 group subset_Layer1 id 7321 7322 7323 7324 7325 7326 7327 7328 7329 7330 5710 atoms in group subset_Layer1 group subset_Layer1 id 7331 7332 7333 7334 7335 7336 7337 7338 7339 7340 5720 atoms in group subset_Layer1 group subset_Layer1 id 7341 7342 7343 7344 7345 7346 7347 7348 7349 7350 5730 atoms in group subset_Layer1 group subset_Layer1 id 7351 7352 7353 7354 7355 7356 7357 7358 7359 7360 5740 atoms in group subset_Layer1 group subset_Layer1 id 7361 7362 7363 7364 7365 7366 7367 7368 7369 7370 5750 atoms in group subset_Layer1 group subset_Layer1 id 7371 7372 7373 7374 7375 7376 7377 7378 7379 7380 5760 atoms in group subset_Layer1 group subset_Layer1 id 7381 7382 7383 7384 7385 7386 7387 7388 7389 7390 5770 atoms in group subset_Layer1 group subset_Layer1 id 7391 7392 7393 7394 7395 7396 7397 7398 7399 7400 5780 atoms in group subset_Layer1 group subset_Layer1 id 7401 7402 7403 7404 7405 7406 7407 7408 7409 7410 5790 atoms in group subset_Layer1 group subset_Layer1 id 7411 7412 7413 7414 7415 7416 7417 7418 7419 7420 5800 atoms in group subset_Layer1 group subset_Layer1 id 7421 7422 7423 7424 7425 7426 7427 7428 7429 7430 5810 atoms in group subset_Layer1 group subset_Layer1 id 7431 7432 7433 7434 7435 7436 7437 7438 7439 7440 5820 atoms in group subset_Layer1 group subset_Layer1 id 7441 7442 7443 7444 7445 7446 7447 7448 7449 7450 5830 atoms in group subset_Layer1 group subset_Layer1 id 7451 7452 7453 7454 7455 7456 7457 7458 7459 7460 5840 atoms in group subset_Layer1 group subset_Layer1 id 7461 7462 7463 7464 7465 7466 7467 7468 7469 7470 5850 atoms in group subset_Layer1 group subset_Layer1 id 7471 7472 7473 7474 7475 7476 7477 7478 7479 7480 5860 atoms in group subset_Layer1 group subset_Layer1 id 7481 7482 7483 7484 7485 7486 7487 7488 7489 7490 5870 atoms in group subset_Layer1 group subset_Layer1 id 7491 7492 7493 7494 7495 7496 7497 7498 7499 7500 5880 atoms in group subset_Layer1 group subset_Layer1 id 7501 7502 7503 7504 7505 7506 7507 7508 7509 7510 5890 atoms in group subset_Layer1 group subset_Layer1 id 7511 7512 7513 7514 7515 7516 7517 7518 7519 7520 5900 atoms in group subset_Layer1 group subset_Layer1 id 7521 7522 7523 7524 7525 7526 7527 7528 7529 7530 5910 atoms in group subset_Layer1 group subset_Layer1 id 7531 7532 7533 7534 7535 7536 7537 7538 7539 7540 5920 atoms in group subset_Layer1 group subset_Layer1 id 7541 7542 7543 7544 7545 7546 7547 7548 7549 7550 5930 atoms in group subset_Layer1 group subset_Layer1 id 7551 7552 7553 7554 7555 7556 7557 7558 7559 7560 5940 atoms in group subset_Layer1 group subset_Layer1 id 7561 7562 7563 7564 7565 7566 7567 7568 7569 7570 5950 atoms in group subset_Layer1 group subset_Layer1 id 7571 7572 7573 7574 7575 7576 7577 7578 7579 7580 5960 atoms in group subset_Layer1 group subset_Layer1 id 7581 7582 7583 7584 7585 7586 7587 7588 7589 7590 5970 atoms in group subset_Layer1 group subset_Layer1 id 7591 7592 7593 7594 7595 7596 7597 7598 7599 7600 5980 atoms in group subset_Layer1 group subset_Layer1 id 7601 7602 7603 7604 7605 7606 7607 7608 7609 7610 5990 atoms in group subset_Layer1 group subset_Layer1 id 7611 7612 7613 7614 7615 7616 7617 7618 7619 7620 6000 atoms in group subset_Layer1 group subset_Layer1 id 7621 7622 7623 7624 7625 7626 7627 7628 7629 7630 6010 atoms in group subset_Layer1 group subset_Layer1 id 7631 7632 7633 7634 7635 7636 7637 7638 7639 7640 6020 atoms in group subset_Layer1 group subset_Layer1 id 7641 7642 7643 7644 7645 7646 7647 7648 7649 7650 6030 atoms in group subset_Layer1 group subset_Layer1 id 7651 7652 7653 7654 7655 7656 7657 7658 7659 7660 6040 atoms in group subset_Layer1 group subset_Layer1 id 7661 7662 7663 7664 7665 7666 7667 7668 7669 7670 6050 atoms in group subset_Layer1 group subset_Layer1 id 7671 7672 7673 7674 7675 7676 7677 7678 7679 7680 6060 atoms in group subset_Layer1 group subset_Layer1 id 7681 7682 7683 7684 7685 7686 7687 7688 7689 7690 6070 atoms in group subset_Layer1 group subset_Layer1 id 7691 7692 7693 7694 7695 7696 7697 7698 7699 7700 6080 atoms in group subset_Layer1 group subset_Layer1 id 7701 7702 7703 7704 7705 7706 7707 7708 7709 7710 6090 atoms in group subset_Layer1 group subset_Layer1 id 7711 7712 7713 7714 7715 7716 7717 7718 7719 7720 6100 atoms in group subset_Layer1 group subset_Layer1 id 7721 7722 7723 7724 7725 7726 7727 7728 7729 7730 6110 atoms in group subset_Layer1 group subset_Layer1 id 7731 7732 7733 7734 7735 7736 7737 7738 7739 7740 6120 atoms in group subset_Layer1 group subset_Layer1 id 7741 7742 7743 7744 7745 7746 7747 7748 7749 7750 6130 atoms in group subset_Layer1 group subset_Layer1 id 7751 7752 7753 7754 7755 7756 7757 7758 7759 7760 6140 atoms in group subset_Layer1 group subset_Layer1 id 7761 7762 7763 7764 7765 7766 7767 7768 7769 7770 6150 atoms in group subset_Layer1 group subset_Layer1 id 7771 7772 7773 7774 7775 7776 7777 7778 7779 7780 6160 atoms in group subset_Layer1 group subset_Layer1 id 7781 7782 7783 7784 7785 7786 7787 7788 7789 7790 6170 atoms in group subset_Layer1 group subset_Layer1 id 7791 7792 7793 7794 7795 7796 7797 7798 7799 7800 6180 atoms in group subset_Layer1 group subset_Layer1 id 7801 7802 7803 7804 7805 7806 7807 7808 7809 7810 6190 atoms in group subset_Layer1 group subset_Layer1 id 7811 7812 7813 7814 7815 7816 7817 7818 7819 7820 6200 atoms in group subset_Layer1 group subset_Layer1 id 7821 7822 7823 7824 7825 7826 7827 7828 7829 7830 6210 atoms in group subset_Layer1 group subset_Layer1 id 7831 7832 7833 7834 7835 7836 7837 7838 7839 7840 6220 atoms in group subset_Layer1 group subset_Layer1 id 7841 7842 7843 7844 7845 7846 7847 7848 7849 7850 6230 atoms in group subset_Layer1 group subset_Layer1 id 7851 7852 7853 7854 7855 7856 7857 7858 7859 7860 6240 atoms in group subset_Layer1 group subset_Layer1 id 7861 7862 7863 7864 7865 7866 7867 7868 7869 7870 6250 atoms in group subset_Layer1 group subset_Layer1 id 7871 7872 7873 7874 7875 7876 7877 7878 7879 7880 6260 atoms in group subset_Layer1 group subset_Layer1 id 7881 7882 7883 7884 7885 7886 7887 7888 7889 7890 6270 atoms in group subset_Layer1 group subset_Layer1 id 7891 7892 7893 7894 7895 7896 7897 7898 7899 7900 6280 atoms in group subset_Layer1 group subset_Layer1 id 7901 7902 7903 7904 7905 7906 7907 7908 7909 7910 6290 atoms in group subset_Layer1 group subset_Layer1 id 7911 7912 7913 7914 7915 7916 7917 7918 7919 7920 6300 atoms in group subset_Layer1 group subset_Layer1 id 7921 7922 7923 7924 7925 7926 7927 7928 7929 7930 6310 atoms in group subset_Layer1 group subset_Layer1 id 7931 7932 7933 7934 7935 7936 7937 7938 7939 7940 6320 atoms in group subset_Layer1 group subset_Layer1 id 7941 7942 7943 7944 7945 7946 7947 7948 7949 7950 6330 atoms in group subset_Layer1 group subset_Layer1 id 7951 7952 7953 7954 7955 7956 7957 7958 7959 7960 6340 atoms in group subset_Layer1 group subset_Layer1 id 7961 7962 7963 7964 7965 7966 7967 7968 7969 7970 6350 atoms in group subset_Layer1 group subset_Layer1 id 7971 7972 7973 7974 7975 7976 7977 7978 7979 7980 6360 atoms in group subset_Layer1 group subset_Layer1 id 7981 7982 7983 7984 7985 7986 7987 7988 7989 7990 6370 atoms in group subset_Layer1 group subset_Layer1 id 7991 7992 7993 7994 7995 7996 7997 7998 7999 8000 6380 atoms in group subset_Layer1 group subset_Layer1 id 8001 8002 8003 8004 8005 8006 8007 8008 8009 8010 6390 atoms in group subset_Layer1 group subset_Layer1 id 8011 8012 8013 8014 8015 8016 8017 8018 8019 8020 6400 atoms in group subset_Layer1 group subset_Layer1 id 8021 8022 8023 8024 8025 8026 8027 8028 8029 8030 6410 atoms in group subset_Layer1 group subset_Layer1 id 8031 8032 8033 8034 8035 8036 8037 8038 8039 8040 6420 atoms in group subset_Layer1 group subset_Layer1 id 8041 8042 8043 8044 8045 8046 8047 8048 8049 8050 6430 atoms in group subset_Layer1 group subset_Layer1 id 8051 8052 8053 8054 8055 8056 8057 8058 8059 8060 6440 atoms in group subset_Layer1 group subset_Layer1 id 8061 8062 8063 8064 8065 8066 8067 8068 8069 8070 6450 atoms in group subset_Layer1 group subset_Layer1 id 8071 8072 8073 8074 8075 8076 8077 8078 8079 8080 6460 atoms in group subset_Layer1 group subset_Layer1 id 8081 8082 8083 8084 8085 8086 8087 8088 8089 8090 6470 atoms in group subset_Layer1 group subset_Layer1 id 8091 8092 8093 8094 8095 8096 8097 8098 8099 8100 6480 atoms in group subset_Layer1 group subset_Layer1 id 8101 8102 8103 8104 8105 8106 8107 8108 8109 8110 6490 atoms in group subset_Layer1 group subset_Layer1 id 8111 8112 8113 8114 8115 8116 8117 8118 8119 8120 6500 atoms in group subset_Layer1 group subset_Layer1 id 8121 8122 8123 8124 8125 8126 8127 8128 8129 8130 6510 atoms in group subset_Layer1 group subset_Layer1 id 8131 8132 8133 8134 8135 8136 8137 8138 8139 8140 6520 atoms in group subset_Layer1 group subset_Layer1 id 8141 8142 8143 8144 8145 8146 8147 8148 8149 8150 6530 atoms in group subset_Layer1 group subset_Layer1 id 8151 8152 8153 8154 8155 8156 8157 8158 8159 8160 6540 atoms in group subset_Layer1 group subset_Layer1 id 8161 8162 8163 8164 8165 8166 8167 8168 8169 8170 6550 atoms in group subset_Layer1 group subset_Layer1 id 8171 8172 8173 8174 8175 8176 8177 8178 8179 8180 6560 atoms in group subset_Layer1 group subset_Layer1 id 8181 8182 8183 8184 8185 8186 8187 8188 8189 8190 6570 atoms in group subset_Layer1 group subset_Layer1 id 8191 8192 8193 8194 8195 8196 8197 8198 8199 8200 6580 atoms in group subset_Layer1 group subset_Layer1 id 8201 8202 8203 8204 8205 8206 8207 8208 8209 8210 6590 atoms in group subset_Layer1 group subset_Layer1 id 8211 8212 8213 8214 8215 8216 8217 8218 8219 8220 6600 atoms in group subset_Layer1 group subset_Layer1 id 8221 8222 8223 8224 8225 8226 8227 8228 8229 8230 6610 atoms in group subset_Layer1 group subset_Layer1 id 8231 8232 8233 8234 8235 8236 8237 8238 8239 8240 6620 atoms in group subset_Layer1 group subset_Layer1 id 8241 8242 8243 8244 8245 8246 8247 8248 8249 8250 6630 atoms in group subset_Layer1 group subset_Layer1 id 8251 8252 8253 8254 8255 8256 8257 8258 8259 8260 6640 atoms in group subset_Layer1 group subset_Layer1 id 8261 8262 8263 8264 8265 8266 8267 8268 8269 8270 6650 atoms in group subset_Layer1 group subset_Layer1 id 8271 8272 8273 8274 8275 8276 8277 8278 8279 8280 6660 atoms in group subset_Layer1 group subset_Layer1 id 8281 8282 8283 8284 8285 8286 8287 8288 8289 8290 6670 atoms in group subset_Layer1 group subset_Layer1 id 8291 8292 8293 8294 8295 8296 8297 8298 8299 8300 6680 atoms in group subset_Layer1 group subset_Layer1 id 8301 8302 8303 8304 8305 8306 8307 8308 8309 8310 6690 atoms in group subset_Layer1 group subset_Layer1 id 8311 8312 8313 8314 8315 8316 8317 8318 8319 8320 6700 atoms in group subset_Layer1 group subset_Layer1 id 8321 8322 8323 8324 8325 8326 8327 8328 8329 8330 6710 atoms in group subset_Layer1 group subset_Layer1 id 8331 8332 8333 8334 8335 8336 8337 8338 8339 8340 6720 atoms in group subset_Layer1 group subset_Layer1 id 8341 8342 8343 8344 8345 8346 8347 8348 8349 8350 6730 atoms in group subset_Layer1 group subset_Layer1 id 8351 8352 8353 8354 8355 8356 8357 8358 8359 8360 6740 atoms in group subset_Layer1 group subset_Layer1 id 8361 8362 8363 8364 8365 8366 8367 8368 8369 8370 6750 atoms in group subset_Layer1 group subset_Layer1 id 8371 8372 8373 8374 8375 8376 8377 8378 8379 8380 6760 atoms in group subset_Layer1 group subset_Layer1 id 8381 8382 8383 8384 8385 8386 8387 8388 8389 8390 6770 atoms in group subset_Layer1 group subset_Layer1 id 8391 8392 8393 8394 8395 8396 8397 8398 8399 8400 6780 atoms in group subset_Layer1 group subset_Layer1 id 8401 8402 8403 8404 8405 8406 8407 8408 8409 8410 6790 atoms in group subset_Layer1 group subset_Layer1 id 8411 8412 8413 8414 8415 8416 8417 8418 8419 8420 6800 atoms in group subset_Layer1 group subset_Layer1 id 8421 8422 8423 8424 8425 8426 8427 8428 8429 8430 6810 atoms in group subset_Layer1 group subset_Layer1 id 8431 8432 8433 8434 8435 8436 8437 8438 8439 8440 6820 atoms in group subset_Layer1 group subset_Layer1 id 8441 8442 8443 8444 8445 8446 8447 8448 8449 8450 6830 atoms in group subset_Layer1 group subset_Layer1 id 8451 8452 8453 8454 8455 8456 8457 8458 8459 8460 6840 atoms in group subset_Layer1 group subset_Layer1 id 8461 8462 8463 8464 8465 8466 8467 8468 8469 8470 6850 atoms in group subset_Layer1 group subset_Layer1 id 8471 8472 8473 8474 8475 8476 8477 8478 8479 8480 6860 atoms in group subset_Layer1 group subset_Layer1 id 8481 8482 8483 8484 8485 8486 8487 8488 8489 8490 6870 atoms in group subset_Layer1 group subset_Layer1 id 8491 8492 8493 8494 8495 8496 8497 8498 8499 8500 6880 atoms in group subset_Layer1 group subset_Layer1 id 8501 8502 8503 8504 8505 8506 8507 8508 8509 8510 6890 atoms in group subset_Layer1 group subset_Layer1 id 8511 8512 8513 8514 8515 8516 8517 8518 8519 8520 6900 atoms in group subset_Layer1 group subset_Layer1 id 8521 8522 8523 8524 8525 8526 8527 8528 8529 8530 6910 atoms in group subset_Layer1 group subset_Layer1 id 8531 8532 8533 8534 8535 8536 8537 8538 8539 8540 6920 atoms in group subset_Layer1 group subset_Layer1 id 8541 8542 8543 8544 8545 8546 8547 8548 8549 8550 6930 atoms in group subset_Layer1 group subset_Layer1 id 8551 8552 8553 8554 8555 8556 8557 8558 8559 8560 6940 atoms in group subset_Layer1 group subset_Layer1 id 8561 8562 8563 8564 8565 8566 8567 8568 8569 8570 6950 atoms in group subset_Layer1 group subset_Layer1 id 8571 8572 8573 8574 8575 8576 8577 8578 8579 8580 6960 atoms in group subset_Layer1 group subset_Layer1 id 8581 8582 8583 8584 8585 8586 8587 8588 8589 8590 6970 atoms in group subset_Layer1 group subset_Layer1 id 8591 8592 8593 8594 8595 8596 8597 8598 8599 8600 6980 atoms in group subset_Layer1 group subset_Layer1 id 8601 8602 8603 8604 8605 8606 8607 8608 8609 8610 6990 atoms in group subset_Layer1 group subset_Layer1 id 8611 8612 8613 8614 8615 8616 8617 8618 8619 8620 7000 atoms in group subset_Layer1 group subset_Layer1 id 8621 8622 8623 8624 8625 8626 8627 8628 8629 8630 7010 atoms in group subset_Layer1 group subset_Layer1 id 8631 8632 8633 8634 8635 8636 8637 8638 8639 8640 7020 atoms in group subset_Layer1 group subset_Layer1 id 8641 8642 8643 8644 8645 8646 8647 8648 8649 8650 7030 atoms in group subset_Layer1 group subset_Layer1 id 8651 8652 8653 8654 8655 8656 8657 8658 8659 8660 7040 atoms in group subset_Layer1 group subset_Layer1 id 8661 8662 8663 8664 8665 8666 8667 8668 8669 8670 7050 atoms in group subset_Layer1 group subset_Layer1 id 8671 8672 8673 8674 8675 8676 8677 8678 8679 8680 7060 atoms in group subset_Layer1 group subset_Layer1 id 8681 8682 8683 8684 8685 8686 8687 8688 8689 8690 7070 atoms in group subset_Layer1 group subset_Layer1 id 8691 8692 8693 8694 8695 8696 8697 8698 8699 8700 7080 atoms in group subset_Layer1 group subset_Layer1 id 8701 8702 8703 8704 8705 8706 8707 8708 8709 8710 7090 atoms in group subset_Layer1 group subset_Layer1 id 8711 8712 8713 8714 8715 8716 8717 8718 8719 8720 7100 atoms in group subset_Layer1 group subset_Layer1 id 8721 8722 8723 8724 8725 8726 8727 8728 8729 8730 7110 atoms in group subset_Layer1 group subset_Layer1 id 8731 8732 8733 8734 8735 8736 8737 8738 8739 8740 7120 atoms in group subset_Layer1 group subset_Layer1 id 8741 8742 8743 8744 8745 8746 8747 8748 8749 8750 7130 atoms in group subset_Layer1 group subset_Layer1 id 8751 8752 8753 8754 8755 8756 8757 8758 8759 8760 7140 atoms in group subset_Layer1 group subset_Layer1 id 8761 8762 8763 8764 8765 8766 8767 8768 8769 8770 7150 atoms in group subset_Layer1 group subset_Layer1 id 8771 8772 8773 8774 8775 8776 8777 8778 8779 8780 7160 atoms in group subset_Layer1 group subset_Layer1 id 8781 8782 8783 8784 8785 8786 8787 8788 8789 8790 7170 atoms in group subset_Layer1 group subset_Layer1 id 8791 8792 8793 8794 8795 8796 8797 8798 8799 8800 7180 atoms in group subset_Layer1 group subset_Layer1 id 8801 8802 8803 8804 8805 8806 8807 8808 8809 8810 7190 atoms in group subset_Layer1 group subset_Layer1 id 8811 8812 8813 8814 8815 8816 8817 8818 8819 8820 7200 atoms in group subset_Layer1 group subset_Layer1 id 8821 8822 8823 8824 8825 8826 8827 8828 8829 8830 7210 atoms in group subset_Layer1 group subset_Layer1 id 8831 8832 8833 8834 8835 8836 8837 8838 8839 8840 7220 atoms in group subset_Layer1 group subset_Layer1 id 8841 8842 8843 8844 8845 8846 8847 8848 8849 8850 7230 atoms in group subset_Layer1 group subset_Layer1 id 8851 8852 8853 8854 8855 8856 8857 8858 8859 8860 7240 atoms in group subset_Layer1 group subset_Layer1 id 8861 8862 8863 8864 8865 8866 8867 8868 8869 8870 7250 atoms in group subset_Layer1 group subset_Layer1 id 8871 8872 8873 8874 8875 8876 8877 8878 8879 8880 7260 atoms in group subset_Layer1 group subset_Layer1 id 8881 8882 8883 8884 8885 8886 8887 8888 8889 8890 7270 atoms in group subset_Layer1 group subset_Layer1 id 8891 8892 8893 8894 8895 8896 8897 8898 8899 8900 7280 atoms in group subset_Layer1 group subset_Layer1 id 8901 8902 8903 8904 8905 8906 8907 8908 8909 8910 7290 atoms in group subset_Layer1 group subset_Layer1 id 8911 8912 8913 8914 8915 8916 8917 8918 8919 8920 7300 atoms in group subset_Layer1 group subset_Layer1 id 8921 8922 8923 8924 8925 8926 8927 8928 8929 8930 7310 atoms in group subset_Layer1 group subset_Layer1 id 8931 8932 8933 8934 8935 8936 8937 8938 8939 8940 7320 atoms in group subset_Layer1 group subset_Layer1 id 8941 8942 8943 8944 8945 8946 8947 8948 8949 8950 7330 atoms in group subset_Layer1 group subset_Layer1 id 8951 8952 8953 8954 8955 8956 8957 8958 8959 8960 7340 atoms in group subset_Layer1 group subset_Layer1 id 8961 8962 8963 8964 8965 8966 8967 8968 8969 8970 7350 atoms in group subset_Layer1 group subset_Layer1 id 8971 8972 8973 8974 8975 8976 8977 8978 8979 8980 7360 atoms in group subset_Layer1 group subset_Layer1 id 8981 8982 8983 8984 8985 8986 8987 8988 8989 8990 7370 atoms in group subset_Layer1 group subset_Layer1 id 8991 8992 8993 8994 8995 8996 8997 8998 8999 9000 7380 atoms in group subset_Layer1 group subset_Layer1 id 9001 9002 9003 9004 9005 9006 9007 9008 9009 9010 7390 atoms in group subset_Layer1 group subset_Layer1 id 9011 9012 9013 9014 9015 9016 9017 9018 9019 9020 7400 atoms in group subset_Layer1 group subset_Layer1 id 9021 9022 9023 9024 9025 9026 9027 9028 9029 9030 7410 atoms in group subset_Layer1 group subset_Layer1 id 9031 9032 9033 9034 9035 9036 9037 9038 9039 9040 7420 atoms in group subset_Layer1 group subset_Layer1 id 9041 9042 9043 9044 9045 9046 9047 9048 9049 9050 7430 atoms in group subset_Layer1 group subset_Layer1 id 9051 9052 9053 9054 9055 9056 9057 9058 9059 9060 7440 atoms in group subset_Layer1 group subset_Layer1 id 9061 9062 9063 9064 9065 9066 9067 9068 9069 9070 7450 atoms in group subset_Layer1 group subset_Layer1 id 9071 9072 9073 9074 9075 9076 9077 9078 9079 9080 7460 atoms in group subset_Layer1 group subset_Layer1 id 9081 9082 9083 9084 9085 9086 9087 9088 9089 9090 7470 atoms in group subset_Layer1 group subset_Layer1 id 9091 9092 9093 9094 9095 9096 9097 9098 9099 9100 7480 atoms in group subset_Layer1 group subset_Layer1 id 9101 9102 9103 9104 9105 9106 9107 9108 9109 9110 7490 atoms in group subset_Layer1 group subset_Layer1 id 9111 9112 9113 9114 9115 9116 9117 9118 9119 9120 7500 atoms in group subset_Layer1 group subset_Layer1 id 9121 9122 9123 9124 9125 9126 9127 9128 9129 9130 7510 atoms in group subset_Layer1 group subset_Layer1 id 9131 9132 9133 9134 9135 9136 9137 9138 9139 9140 7520 atoms in group subset_Layer1 group subset_Layer1 id 9141 9142 9143 9144 9145 9146 9147 9148 9149 9150 7530 atoms in group subset_Layer1 group subset_Layer1 id 9151 9152 9153 9154 9155 9156 9157 9158 9159 9160 7540 atoms in group subset_Layer1 group subset_Layer1 id 9161 9162 9163 9164 9165 9166 9167 9168 9169 9170 7550 atoms in group subset_Layer1 group subset_Layer1 id 9171 9172 9173 9174 9175 9176 9177 9178 9179 9180 7560 atoms in group subset_Layer1 group subset_Layer1 id 9181 9182 9183 9184 9185 9186 9187 9188 9189 9190 7570 atoms in group subset_Layer1 group subset_Layer1 id 9191 9192 9193 9194 9195 9196 9197 9198 9199 9200 7580 atoms in group subset_Layer1 group subset_Layer1 id 9201 9202 9203 9204 9205 9206 9207 9208 9209 9210 7590 atoms in group subset_Layer1 group subset_Layer1 id 9211 9212 9213 9214 9215 9216 9217 9218 9219 9220 7600 atoms in group subset_Layer1 group subset_Layer1 id 9221 9222 9223 9224 9225 9226 9227 9228 9229 9230 7610 atoms in group subset_Layer1 group subset_Layer1 id 9231 9232 9233 9234 9235 9236 9237 9238 9239 9240 7620 atoms in group subset_Layer1 group subset_Layer1 id 9241 9242 9243 9244 9245 9246 9247 9248 9249 9250 7630 atoms in group subset_Layer1 group subset_Layer1 id 9251 9252 9253 9254 9255 9256 9257 9258 9259 9260 7640 atoms in group subset_Layer1 group subset_Layer1 id 9261 9262 9263 9264 9265 9266 9267 9268 9269 9270 7650 atoms in group subset_Layer1 group subset_Layer1 id 9271 9272 9273 9274 9275 9276 9277 9278 9279 9280 7660 atoms in group subset_Layer1 group subset_Layer1 id 9281 9282 9283 9284 9285 9286 9287 9288 9289 9290 7670 atoms in group subset_Layer1 group subset_Layer1 id 9291 9292 9293 9294 9295 9296 9297 9298 9299 9300 7680 atoms in group subset_Layer1 group subset_Layer1 id 9301 9302 9303 9304 9305 9306 9307 9308 9309 9310 7690 atoms in group subset_Layer1 group subset_Layer1 id 9311 9312 9313 9314 9315 9316 9317 9318 9319 9320 7700 atoms in group subset_Layer1 group subset_Layer1 id 9321 9322 9323 9324 9325 9326 9327 9328 9329 9330 7710 atoms in group subset_Layer1 group subset_Layer1 id 9331 9332 9333 9334 9335 9336 9337 9338 9339 9340 7720 atoms in group subset_Layer1 group subset_Layer1 id 9341 9342 9343 9344 9345 9346 9347 9348 9349 9350 7730 atoms in group subset_Layer1 group subset_Layer1 id 9351 9352 9353 9354 9355 9356 9357 9358 9359 9360 7740 atoms in group subset_Layer1 group subset_Layer1 id 9361 9362 9363 9364 9365 9366 9367 9368 9369 9370 7750 atoms in group subset_Layer1 group subset_Layer1 id 9371 9372 9373 9374 9375 9376 9377 9378 9379 9380 7760 atoms in group subset_Layer1 group subset_Layer1 id 9381 9382 9383 9384 9385 9386 9387 9388 9389 9390 7770 atoms in group subset_Layer1 group subset_Layer1 id 9391 9392 9393 9394 9395 9396 9397 9398 9399 9400 7780 atoms in group subset_Layer1 group subset_Layer1 id 9401 9402 9403 9404 9405 9406 9407 9408 9409 9410 7790 atoms in group subset_Layer1 group subset_Layer1 id 9411 9412 9413 9414 9415 9416 9417 9418 9419 9420 7800 atoms in group subset_Layer1 group subset_Layer1 id 9421 9422 9423 9424 9425 9426 9427 9428 9429 9430 7810 atoms in group subset_Layer1 group subset_Layer1 id 9431 9432 9433 9434 9435 9436 9437 9438 9439 9440 7820 atoms in group subset_Layer1 group subset_Layer1 id 9441 9442 9443 9444 9445 9446 9447 9448 9449 9450 7830 atoms in group subset_Layer1 group subset_Layer1 id 9451 9452 9453 9454 9455 9456 9457 9458 9459 9460 7840 atoms in group subset_Layer1 group subset_Layer1 id 9461 9462 9463 9464 9465 9466 9467 9468 9469 9470 7850 atoms in group subset_Layer1 group subset_Layer1 id 9471 9472 9473 9474 9475 9476 9477 9478 9479 9480 7860 atoms in group subset_Layer1 group subset_Layer1 id 9481 9482 9483 9484 9485 9486 9487 9488 9489 9490 7870 atoms in group subset_Layer1 group subset_Layer1 id 9491 9492 9493 9494 9495 9496 9497 9498 9499 9500 7880 atoms in group subset_Layer1 group subset_Layer1 id 9501 9502 9503 9504 9505 9506 9507 9508 9509 9510 7890 atoms in group subset_Layer1 group subset_Layer1 id 9511 9512 9513 9514 9515 9516 9517 9518 9519 9520 7900 atoms in group subset_Layer1 group subset_Layer1 id 9521 9522 9523 9524 9525 9526 9527 9528 9529 9530 7910 atoms in group subset_Layer1 group subset_Layer1 id 9531 9532 9533 9534 9535 9536 9537 9538 9539 9540 7920 atoms in group subset_Layer1 group subset_Layer1 id 9541 9542 9543 9544 9545 9546 9547 9548 9549 9550 7930 atoms in group subset_Layer1 group subset_Layer1 id 9551 9552 9553 9554 9555 9556 9557 9558 9559 9560 7940 atoms in group subset_Layer1 group subset_Layer1 id 9561 9562 9563 9564 9565 9566 9567 9568 9569 9570 7950 atoms in group subset_Layer1 group subset_Layer1 id 9571 9572 9573 9574 9575 9576 9577 9578 9579 9580 7960 atoms in group subset_Layer1 group subset_Layer1 id 9581 9582 9583 9584 9585 9586 9587 9588 9589 9590 7970 atoms in group subset_Layer1 group subset_Layer1 id 9591 9592 9593 9594 9595 9596 9597 9598 9599 9600 7980 atoms in group subset_Layer1 group subset_Layer1 id 9601 9602 9603 9604 9605 9606 9607 9608 9609 9610 7990 atoms in group subset_Layer1 group subset_Layer1 id 9611 9612 9613 9614 9615 9616 9617 9618 9619 9620 8000 atoms in group subset_Layer1 group subset_Layer1 id 9621 9622 9623 9624 9625 9626 9627 9628 9629 9630 8010 atoms in group subset_Layer1 group subset_Layer1 id 9631 9632 9633 9634 9635 9636 9637 9638 9639 9640 8020 atoms in group subset_Layer1 group subset_Layer1 id 9641 9642 9643 9644 9645 9646 9647 9648 9649 9650 8030 atoms in group subset_Layer1 group subset_Layer1 id 9651 9652 9653 9654 9655 9656 9657 9658 9659 9660 8040 atoms in group subset_Layer1 group subset_Layer1 id 9661 9662 9663 9664 9665 9666 9667 9668 9669 9670 8050 atoms in group subset_Layer1 group subset_Layer1 id 9671 9672 9673 9674 9675 9676 9677 9678 9679 9680 8060 atoms in group subset_Layer1 group subset_Layer1 id 9681 9682 9683 9684 9685 9686 9687 9688 9689 9690 8070 atoms in group subset_Layer1 group subset_Layer1 id 9691 9692 9693 9694 9695 9696 9697 9698 9699 9700 8080 atoms in group subset_Layer1 group subset_Layer1 id 9701 9702 9703 9704 9705 9706 9707 9708 9709 9710 8090 atoms in group subset_Layer1 group subset_Layer1 id 9711 9712 9713 9714 9715 9716 9717 9718 9719 9720 8100 atoms in group subset_Layer1 group subset_Layer1 id 9721 9722 9723 9724 9725 9726 9727 9728 9729 9730 8110 atoms in group subset_Layer1 group subset_Layer1 id 9731 9732 9733 9734 9735 9736 9737 9738 9739 9740 8120 atoms in group subset_Layer1 group subset_Layer1 id 9741 9742 9743 9744 9745 9746 9747 9748 9749 9750 8130 atoms in group subset_Layer1 group subset_Layer1 id 9751 9752 9753 9754 9755 9756 9757 9758 9759 9760 8140 atoms in group subset_Layer1 group subset_Layer1 id 9761 9762 9763 9764 9765 9766 9767 9768 9769 9770 8150 atoms in group subset_Layer1 group subset_Layer1 id 9771 9772 9773 9774 9775 9776 9777 9778 9779 9780 8160 atoms in group subset_Layer1 group subset_Layer1 id 9781 9782 9783 9784 9785 9786 9787 9788 9789 9790 8170 atoms in group subset_Layer1 group subset_Layer1 id 9791 9792 9793 9794 9795 9796 9797 9798 9799 9800 8180 atoms in group subset_Layer1 group subset_Layer1 id 9801 9802 9803 9804 9805 9806 9807 9808 9809 9810 8190 atoms in group subset_Layer1 group subset_Layer1 id 9811 9812 9813 9814 9815 9816 9817 9818 9819 9820 8200 atoms in group subset_Layer1 group subset_Layer1 id 9821 9822 9823 9824 9825 9826 9827 9828 9829 9830 8210 atoms in group subset_Layer1 group subset_Layer1 id 9831 9832 9833 9834 9835 9836 9837 9838 9839 9840 8220 atoms in group subset_Layer1 group subset_Layer1 id 9841 9842 9843 9844 9845 9846 9847 9848 9849 9850 8230 atoms in group subset_Layer1 group subset_Layer1 id 9851 9852 9853 9854 9855 9856 9857 9858 9859 9860 8240 atoms in group subset_Layer1 group subset_Layer1 id 9861 9862 9863 9864 9865 9866 9867 9868 9869 9870 8250 atoms in group subset_Layer1 group subset_Layer1 id 9871 9872 9873 9874 9875 9876 9877 9878 9879 9880 8260 atoms in group subset_Layer1 group subset_Layer1 id 9881 9882 9883 9884 9885 9886 9887 9888 9889 9890 8270 atoms in group subset_Layer1 group subset_Layer1 id 9891 9892 9893 9894 9895 9896 9897 9898 9899 9900 8280 atoms in group subset_Layer1 group subset_Layer1 id 9901 9902 9903 9904 9905 9906 9907 9908 9909 9910 8290 atoms in group subset_Layer1 group subset_Layer1 id 9911 9912 9913 9914 9915 9916 9917 9918 9919 9920 8300 atoms in group subset_Layer1 group subset_Layer1 id 9921 9922 9923 9924 9925 9926 9927 9928 9929 9930 8310 atoms in group subset_Layer1 group subset_Layer1 id 9931 9932 9933 9934 9935 9936 9937 9938 9939 9940 8320 atoms in group subset_Layer1 group subset_Layer1 id 9941 9942 9943 9944 9945 9946 9947 9948 9949 9950 8330 atoms in group subset_Layer1 group subset_Layer1 id 9951 9952 9953 9954 9955 9956 9957 9958 9959 9960 8340 atoms in group subset_Layer1 group subset_Layer1 id 9961 9962 9963 9964 9965 9966 9967 9968 9969 9970 8350 atoms in group subset_Layer1 group subset_Layer1 id 9971 9972 9973 9974 9975 9976 9977 9978 9979 9980 8360 atoms in group subset_Layer1 group subset_Layer1 id 9981 9982 9983 9984 9985 9986 9987 9988 9989 9990 8370 atoms in group subset_Layer1 group subset_Layer1 id 9991 9992 9993 9994 9995 9996 9997 9998 9999 10000 8380 atoms in group subset_Layer1 group subset_Layer1 id 10001 10002 10003 10004 10005 10006 10007 10008 10009 10010 8390 atoms in group subset_Layer1 group subset_Layer1 id 10011 10012 10013 10014 10015 10016 10017 10018 10019 10020 8400 atoms in group subset_Layer1 group subset_Layer1 id 10021 10022 10023 10024 10025 10026 10027 10028 10029 10030 8410 atoms in group subset_Layer1 group subset_Layer1 id 10031 10032 10033 10034 10035 10036 10037 10038 10039 10040 8420 atoms in group subset_Layer1 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 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 = 11132 3600 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) = 13.08 | 14.3 | 15.04 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 -2.3328415e-05 -1.7555593e-06 0.00079723053 100 30.146672 100.89572 -7433.9356 141184.09 1.4079299 7397.1205 7543.2627 7361.4237 -153.25623 84.376827 -96.193122 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.906124 -17.480477 31.604102 200 14.675306 56.421124 -7209.0186 141184.09 1.4079299 7191.1139 7248.5159 7187.426 -139.6276 116.38344 -39.028248 -298443.56 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.0009083 -18.790724 46.145107 300 7.658979 38.55699 -7049.1933 141184.09 1.4079299 7045.0278 7046.2061 7056.346 -52.482176 97.976934 -57.701399 -298576.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.8540692 -1.2415016 38.272142 400 6.8858465 30.126719 -6922.2776 141184.09 1.4079299 6904.9213 6901.5674 6960.344 23.266928 197.9266 -42.120054 -298672.55 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 11.161738 -3.4138989 44.140638 500 6.2747574 23.306925 -6846.2506 141184.09 1.4079299 6819.1204 6807.4072 6912.2241 36.112433 154.80619 3.7445126 -298725.08 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.794242 -0.15043192 43.512409 600 1.3943847 12.390776 -6853.2505 141184.09 1.4079299 6794.0109 6824.2302 6941.5105 63.904813 189.45859 9.1658041 -298750.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.1360067 -2.738557 39.405992 700 2.4232454 14.250077 -6810.4738 141184.09 1.4079299 6722.9024 6784.9037 6923.6154 55.343335 180.15334 31.087562 -298766.94 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.9974612 4.1036085 34.614146 800 1.2548402 6.6012336 -6806.009 141184.09 1.4079299 6709.7236 6781.4984 6926.805 51.757095 186.49062 36.374898 -298774.98 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4233675 1.0573339 30.532766 900 0.94507649 7.0624552 -6781.4232 141184.09 1.4079299 6687.4162 6759.3358 6897.5176 44.196686 199.46437 32.981312 -298777.5 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.6385824 -0.59039832 26.76873 1000 1.7678176 8.0066876 -6713.1444 141184.09 1.4079299 6634.5658 6704.41 6800.4574 21.944749 199.14904 22.352199 -298787.95 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.1458644 -3.3625425 17.280341 1100 1.3174561 5.5038999 -6685.4735 141184.09 1.4079299 6624.3924 6681.7649 6750.2633 30.910653 210.98039 6.6350867 -298792.44 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.8612269 -4.2085694 19.237255 1200 0.35372275 2.6637391 -6665.3863 141184.09 1.4079299 6607.7086 6670.0991 6718.3511 35.463693 222.84035 8.5466504 -298793.62 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.99791 -3.5639954 16.773311 1300 0.67739294 4.5175076 -6631.2835 141184.09 1.4079299 6586.7933 6651.0542 6656.003 37.970679 223.2985 11.033391 -298794.51 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.5349916 -3.9845287 14.088162 1400 1.4353608 7.5858861 -6507.0453 141184.09 1.4079299 6501.1078 6569.0012 6451.027 41.544743 219.55133 16.320972 -298801.8 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.528089 -2.356507 4.3410952 1500 0.5095517 3.9864728 -6494.0238 141184.09 1.4079299 6496.877 6557.863 6427.3315 40.28232 225.1333 10.284083 -298804.84 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1918632 -1.3309094 4.9606834 1600 0.91855557 3.9048427 -6479.5077 141184.09 1.4079299 6487.1729 6554.9844 6396.3659 51.760909 229.13639 9.683069 -298806.75 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9672554 -0.75544167 7.9098449 1700 1.7782593 5.8482239 -6444.64 141184.09 1.4079299 6472.3151 6542.994 6318.6109 72.464878 228.10392 -3.436417 -298808.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.80410039 -6.1775764 10.268439 1800 2.7103146 13.130142 -6421.6219 141184.09 1.4079299 6439.9017 6535.9536 6289.0106 20.408108 191.95253 14.258502 -298814.45 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.8433002 6.6164659 5.3847638 1900 1.4592389 9.5196181 -6355.8727 141184.09 1.4079299 6380.0013 6493.752 6193.8647 48.176285 190.39833 21.868083 -298820.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.9909274 -2.0880592 11.418968 2000 1.5759823 7.7270497 -6313.7837 141184.09 1.4079299 6325.0569 6475.2448 6141.0493 46.139618 196.03142 17.726872 -298830.63 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.2695185 -0.32854973 13.709408 2100 0.93597221 5.6938928 -6281.6487 141184.09 1.4079299 6303.8999 6452.3682 6088.6782 44.908614 183.93664 31.564632 -298833.32 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.0918546 -0.36421307 14.053938 2200 0.47571222 3.1194 -6253.3663 141184.09 1.4079299 6276.049 6441.8942 6042.1557 41.61472 175.02455 27.890004 -298835.38 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.5110785 -0.10791894 13.93308 2300 0.38563307 2.2331567 -6232.8023 141184.09 1.4079299 6259.3626 6426.3453 6012.699 44.218145 172.21467 23.540469 -298835.97 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.5310244 0.014191843 13.028208 2400 0.58636202 3.4678952 -6175.5328 141184.09 1.4079299 6219.9211 6386.9738 5919.7035 36.855938 162.28006 29.73498 -298838.11 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.6624367 0.38046095 10.235749 2500 1.6287022 8.7683075 -6152.1981 141184.09 1.4079299 6208.1388 6368.1491 5880.3063 38.241042 162.93014 41.944105 -298840.14 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.7518535 1.0361346 8.7066197 2600 1.25168 4.7624715 -6107.4111 141184.09 1.4079299 6175.4199 6342.2041 5804.6093 36.175705 155.40214 39.272651 -298843.56 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.7413233 1.2092159 10.822578 2700 6.1659815 26.985523 -5978.0448 141184.09 1.4079299 6094.8794 6272.147 5567.108 16.591725 160.90203 26.789887 -298852.32 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -1.9248568 2.0070687 15.381343 2800 2.0913129 7.9609897 -5965.5681 141184.09 1.4079299 6098.1682 6240.9959 5557.5402 -5.3929224 156.53118 31.821235 -298869.6 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -0.14557387 0.95664596 15.559838 2900 2.4359813 11.213806 -5960.4361 141184.09 1.4079299 6089.0678 6244.6047 5547.636 -17.799267 153.96607 27.880761 -298875.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.56143967 2.580324 14.117797 3000 0.72581496 4.8564151 -5943.5035 141184.09 1.4079299 6083.4528 6234.203 5512.8548 -23.931633 181.8396 28.165732 -298879.59 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.0632898 -0.41670524 14.224024 Loop time of 68.1235 on 16 procs for 3000 steps with 10808 atoms 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -286872.886379906 -298879.561398983 -298879.586839052 Force two-norm initial, final = 3129.1433 4.8564151 Force max component initial, final = 86.314748 0.72581496 Final line search alpha, max atom move = 0.0016432208 0.0011926742 Iterations, force evaluations = 3000 5185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 38.863 | 56.631 | 267.3 | 57.05 Bond | 0.0038878 | 0.12615 | 0.20274 | 20.2 | 0.19 Kspace | 9.1588 | 27.038 | 56.05 | 322.3 | 39.69 Neigh | 0.50289 | 0.50368 | 0.50483 | 0.1 | 0.74 Comm | 1.071 | 1.2272 | 1.3163 | 8.4 | 1.80 Output | 0.010341 | 0.010386 | 0.010838 | 0.1 | 0.02 Modify | 0.0073869 | 0.0093817 | 0.011561 | 1.1 | 0.01 Other | | 0.3456 | | | 0.51 Nlocal: 675.5 ave 871 max 354 min Histogram: 4 0 0 0 0 0 2 2 5 3 Nghost: 8258.25 ave 10315 max 6587 min Histogram: 4 0 2 2 1 3 0 0 0 4 Neighs: 323396 ave 464744 max 79809 min Histogram: 4 0 0 0 0 0 0 7 1 4 Total # of neighbors = 5174329 Ave neighs/atom = 478.74991 Ave special neighs/atom = 1.6184308 Neighbor list builds = 45 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 = 11132 3600 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 1.0002 0.0681427 8436 2 97.8082 10.2822 2812 Per MPI rank memory allocation (min/avg/max) = 12.83 | 14.13 | 14.79 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 -2464.2585 141184.09 1.4079299 407.8254 6.8700056 32.065233 0 0 34600.933 -53340.346 -312.04795 -284230.57 -302931.04 9325.2516 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.14835e-06 8436 2 103.7 9.11627e-05 2812 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.21747e-06 8436 2 103.7 0.000101938 2812 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.34512e-06 8436 2 103.7 0.000119952 2812 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.40216e-06 8436 2 103.7 0.000109449 2812 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.12245e-06 8436 2 103.7 9.22926e-05 2812 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.46115e-06 8436 2 103.7 9.34053e-05 2812 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.33971e-06 8436 2 103.7 0.000101063 2812 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.22989e-06 8436 2 103.7 9.88347e-05 2812 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.22573e-06 8436 2 103.7 0.000127887 2812 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.66532e-06 8436 2 103.7 9.2873e-05 2812 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.22373e-06 8436 2 103.7 9.53794e-05 2812 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.07954e-06 8436 2 103.7 9.35481e-05 2812 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.48629e-06 8436 2 103.7 0.00010539 2812 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.04915e-06 8436 2 103.7 9.83138e-05 2812 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.44837e-06 8436 2 103.7 9.83663e-05 2812 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.37593e-06 8436 2 103.7 9.06875e-05 2812 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.1916e-06 8436 2 103.7 9.86071e-05 2812 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.04937e-06 8436 2 103.7 0.000100218 2812 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.27441e-06 8436 2 103.7 8.84432e-05 2812 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.17428e-06 8436 2 103.7 0.000115474 2812 1000000 1000000 -288.87047 141184.09 1.4079299 296.82941 48.771212 66.923035 0 0 31887.79 -35591.428 -312.04795 -284074.92 -287662.86 6787.2401 Loop time of 13126.6 on 16 procs for 1000000 steps with 10808 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.181 timesteps/s 98.9% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2032.4 | 7322.7 | 10173 |3544.4 | 55.78 Bond | 1.0179 | 3.1761 | 6.5478 | 85.9 | 0.02 Kspace | 1791.3 | 4647.9 | 9945.2 |4455.1 | 35.41 Neigh | 526.81 | 527.76 | 528.83 | 3.0 | 4.02 Comm | 222.38 | 264.49 | 288.02 | 152.7 | 2.01 Output | 0.017359 | 0.019207 | 0.020875 | 0.8 | 0.00 Modify | 323.46 | 341.09 | 377.08 | 114.1 | 2.60 Other | | 19.48 | | | 0.15 Nlocal: 675.5 ave 811 max 347 min Histogram: 4 0 0 0 0 0 0 0 2 10 Nghost: 8243.44 ave 9819 max 7129 min Histogram: 4 0 3 4 1 0 0 0 0 4 Neighs: 316377 ave 418460 max 88071 min Histogram: 4 0 0 0 0 0 0 0 4 8 Total # of neighbors = 5062025 Ave neighs/atom = 468.35909 Ave special neighs/atom = 1.6184308 Neighbor list builds = 49754 Dangerous builds = 0 undump sci restart 0 dump sci all custom 1000000 2.4.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 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 = 11132 3600 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.17428e-06 8436 2 103.7 0.000115474 2812 Per MPI rank memory allocation (min/avg/max) = 12.83 | 14.23 | 14.79 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 1000000 1000000 -288.28961 141184.09 1.4079299 296.82941 48.771212 66.923035 0 0 31887.79 -35591.428 -312.04795 -284074.92 -287662.86 6787.2401 Loop time of 3.81963e-06 on 16 procs for 0 steps with 10808 atoms 129.3% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.82e-06 | | |100.00 Nlocal: 675.5 ave 811 max 347 min Histogram: 4 0 0 0 0 0 0 0 2 10 Nghost: 8243.44 ave 9819 max 7129 min Histogram: 4 0 3 4 1 0 0 0 0 4 Neighs: 316377 ave 418460 max 88071 min Histogram: 4 0 0 0 0 0 0 0 4 8 Total # of neighbors = 5062025 Ave neighs/atom = 468.35909 Ave special neighs/atom = 1.6184308 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix 4 unfix shaken log 2.5_NVT.out #------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 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 300000 300000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_averages.txt off 1 fix 3 movable ave/time 300 1 300 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_instantaneous.txt fix 4 fixed setforce 0.0 0.0 0.0 restart 3000000 2.5.restart dump sci all custom 300000 2.5.xyz id mol type q xs ys zs timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 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 = 11132 3600 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 0.97 7.66054e-13 8436 2 103.7 9.08074e-11 2812 Per MPI rank memory allocation (min/avg/max) = 12.83 | 14.23 | 14.79 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 -288.28357 141184.09 1.4079299 296.82941 48.771212 66.923035 0 0 31887.79 -35591.404 -312.04795 -284074.92 -287662.84 6787.2401 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.18102e-06 8436 2 103.7 9.29175e-05 2812 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.17038e-06 8436 2 103.7 9.95441e-05 2812 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.76481e-06 8436 2 103.7 0.000119135 2812 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.21306e-06 8436 2 103.7 9.3281e-05 2812 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.43793e-06 8436 2 103.7 0.000107101 2812 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.20457e-06 8436 2 103.7 9.3861e-05 2812 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.60359e-06 8436 2 103.7 9.41919e-05 2812 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.23305e-06 8436 2 103.7 0.000119356 2812 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.08046e-06 8436 2 103.7 0.000102476 2812 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.32042e-06 8436 2 103.7 8.90173e-05 2812 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.09951e-06 8436 2 103.7 9.6008e-05 2812 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.20004e-06 8436 2 103.7 0.000102289 2812 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.43708e-06 8436 2 103.7 0.000101209 2812 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.27995e-06 8436 2 103.7 9.98778e-05 2812 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.23568e-06 8436 2 103.7 0.00010291 2812 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.26295e-06 8436 2 103.7 9.36333e-05 2812 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.01108e-06 8436 2 103.7 9.37655e-05 2812 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.15832e-06 8436 2 103.7 9.68185e-05 2812 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.2299e-06 8436 2 103.7 9.44549e-05 2812 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.1352e-06 8436 2 103.7 0.000101631 2812 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.29995e-06 8436 2 103.7 9.54353e-05 2812 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.31052e-06 8436 2 103.7 9.2283e-05 2812 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.25602e-06 8436 2 103.7 9.0299e-05 2812 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.13743e-06 8436 2 103.7 0.000100268 2812 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.20049e-06 8436 2 103.7 0.000110637 2812 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.17169e-06 8436 2 103.7 0.000109731 2812 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.43974e-06 8436 2 103.7 0.00010403 2812 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.32598e-06 8436 2 103.7 0.000107982 2812 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.44865e-06 8436 2 103.7 0.000108246 2812 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.30919e-06 8436 2 103.7 9.81938e-05 2812 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.1778e-06 8436 2 103.7 9.57145e-05 2812 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.37147e-06 8436 2 103.7 9.2492e-05 2812 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.24882e-06 8436 2 103.7 9.03007e-05 2812 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.26202e-06 8436 2 103.7 0.00010317 2812 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.11582e-06 8436 2 103.7 9.6855e-05 2812 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.25195e-06 8436 2 103.7 0.000103559 2812 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.20064e-06 8436 2 103.7 0.000104703 2812 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.12306e-06 8436 2 103.7 9.89392e-05 2812 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.24348e-06 8436 2 103.7 0.000106659 2812 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.09675e-06 8436 2 103.7 0.000100463 2812 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.45652e-06 8436 2 103.7 0.000132943 2812 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.28446e-06 8436 2 103.7 9.52236e-05 2812 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.20613e-06 8436 2 103.7 9.88664e-05 2812 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.43802e-06 8436 2 103.7 0.000112197 2812 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.1615e-06 8436 2 103.7 0.000107282 2812 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.21758e-06 8436 2 103.7 8.90857e-05 2812 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.10035e-06 8436 2 103.7 9.87187e-05 2812 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.17849e-06 8436 2 103.7 9.24139e-05 2812 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.5936e-06 8436 2 103.7 0.000108707 2812 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.11718e-06 8436 2 103.7 9.25926e-05 2812 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.19962e-06 8436 2 103.7 9.94895e-05 2812 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.20401e-06 8436 2 103.7 9.49562e-05 2812 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.07745e-06 8436 2 103.7 9.02236e-05 2812 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.29337e-06 8436 2 103.7 9.31487e-05 2812 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.17831e-06 8436 2 103.7 9.60287e-05 2812 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.13488e-06 8436 2 103.7 0.000100651 2812 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.19976e-06 8436 2 103.7 9.89819e-05 2812 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.08549e-06 8436 2 103.7 9.28414e-05 2812 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.17075e-06 8436 2 103.7 9.7249e-05 2812 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.40342e-06 8436 2 103.7 9.30541e-05 2812 3000000 3000000 -592.25081 141184.09 1.4079299 295.48768 41.45347 73.379239 0 0 31732.942 -35392.391 -312.04795 -284064.54 -287609.16 6756.5604 Loop time of 39105.9 on 16 procs for 3000000 steps with 10808 atoms Performance: 6.628 ns/day, 3.621 hours/ns, 76.715 timesteps/s 98.9% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6065.2 | 21881 | 30157 |6124.9 | 55.95 Bond | 3.0188 | 9.6156 | 20.183 | 157.1 | 0.02 Kspace | 5458.7 | 13752 | 29592 |7736.9 | 35.17 Neigh | 1568 | 1571.3 | 1574.7 | 5.2 | 4.02 Comm | 669.87 | 798.39 | 867.45 | 264.6 | 2.04 Output | 0.015817 | 0.017715 | 0.019397 | 0.8 | 0.00 Modify | 985.02 | 1035.3 | 1145.1 | 196.7 | 2.65 Other | | 57.86 | | | 0.15 Nlocal: 675.5 ave 802 max 348 min Histogram: 4 0 0 0 0 0 0 0 1 11 Nghost: 8230.81 ave 9785 max 7109 min Histogram: 4 0 2 5 1 0 0 0 0 4 Neighs: 316427 ave 420478 max 87182 min Histogram: 4 0 0 0 0 0 0 1 3 8 Total # of neighbors = 5062829 Ave neighs/atom = 468.43348 Ave special neighs/atom = 1.6184308 Neighbor list builds = 149335 Dangerous builds = 0 undump sci restart 0 dump sci all custom 3000000 2.5.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 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 = 11132 3600 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.40342e-06 8436 2 103.7 9.30541e-05 2812 Per MPI rank memory allocation (min/avg/max) = 12.83 | 14.25 | 14.79 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 3000000 3000000 -591.68444 141184.09 1.4079299 295.48768 41.45347 73.379239 0 0 31732.942 -35392.391 -312.04795 -284064.54 -287609.16 6756.5604 Loop time of 3.84219e-06 on 16 procs for 0 steps with 10808 atoms 136.6% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.842e-06 | | |100.00 Nlocal: 675.5 ave 802 max 348 min Histogram: 4 0 0 0 0 0 0 0 1 11 Nghost: 8230.81 ave 9785 max 7109 min Histogram: 4 0 2 5 1 0 0 0 0 4 Neighs: 316427 ave 420478 max 87182 min Histogram: 4 0 0 0 0 0 0 1 3 8 Total # of neighbors = 5062829 Ave neighs/atom = 468.43348 Ave special neighs/atom = 1.6184308 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix 4 unfix shaken log 2.6_Custom.out #------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 200000 200000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 200000 200000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 200000 200000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 200000 200000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 200000 200000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 200000 200000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 200000 200000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 200000 200000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 200000 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 = 11132 3600 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 11 neighbor lists, perpetual/occasional/extra = 1 10 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 3000000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 16.97 | 18.3 | 18.93 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 3000000 3000000 18863.98 141184.09 1.4079299 216.22494 41.45347 73.379239 0 0 31732.942 -35392.369 -312.04795 -284064.54 -287609.13 6756.5604 3000100 3000100 -103.18592 141184.09 1.4079299 274.61106 3570.2919 1597.2306 0 0 33635.205 -43798.259 -312.04795 -284147.9 -289143.43 8581.0001 3000200 3000200 -1097.2452 141184.09 1.4079299 285.3958 3857.7957 2213.6976 0 0 33690.8 -44598.786 -312.04795 -284127.59 -288964.08 8918 3000300 3000300 -1413.7263 141184.09 1.4079299 291.08327 3985.6419 1856.4846 0 0 33712.976 -44093.816 -312.04795 -284109.09 -288647.8 9095.7209 3000400 3000400 -1339.4809 141184.09 1.4079299 294.42211 4088.1325 2079.4236 0 0 33850.657 -44230.177 -312.04795 -284123.3 -288335.27 9200.0525 3000500 3000500 -1335.0614 141184.09 1.4079299 301.95206 4008.023 1939.6888 0 0 33603.874 -43688.069 -312.04795 -284122.43 -288258.92 9435.3472 3000600 3000600 -836.01967 141184.09 1.4079299 302.83377 4035.141 1974.1946 0 0 33770.921 -43833.47 -312.04795 -284115.54 -288168.76 9462.8987 3000700 3000700 -850.29938 141184.09 1.4079299 303.07899 3999.6536 1986.1199 0 0 33737.659 -43850.428 -312.04795 -284105.62 -288232.62 9470.5612 3000800 3000800 -818.67163 141184.09 1.4079299 298.55585 4134.6292 1961.7937 0 0 33879.391 -44100.283 -312.04795 -284106.1 -288230.57 9329.223 3000900 3000900 -1015.3523 141184.09 1.4079299 298.97355 4083.2445 1972.1004 0 0 33648.772 -44054.422 -312.04795 -284107.73 -288458.03 9342.2751 3001000 3001000 -988.8273 141184.09 1.4079299 297.87878 4188.0403 2006.6092 0 0 33927.366 -44583.155 -312.04795 -284104.8 -288565.94 9308.0659 3001100 3001100 -1263.2877 141184.09 1.4079299 294.56152 4142.6647 1932.5025 0 0 33851.659 -44327.983 -312.04795 -284111.79 -288512.94 9204.4088 3001200 3001200 -726.46416 141184.09 1.4079299 296.29631 4200.6848 1950.3366 0 0 33998.798 -44473.153 -312.04795 -284106.57 -288429.9 9258.6173 3001300 3001300 -991.25312 141184.09 1.4079299 298.82264 4361.9119 2021.62 0 0 33992.743 -44597.908 -312.04795 -284108.19 -288329.83 9337.5597 3001400 3001400 -825.70905 141184.09 1.4079299 299.93909 4328.4914 2016.6025 0 0 34001.686 -44502.899 -312.04795 -284118.61 -288274.73 9372.4461 3001500 3001500 -1281.739 141184.09 1.4079299 299.02103 4443.1269 2007.3478 0 0 33959.273 -44599.693 -312.04795 -284106.36 -288296.31 9343.7587 3001600 3001600 -832.92206 141184.09 1.4079299 298.36569 4356.9433 1970.6994 0 0 34266.912 -44920.907 -312.04795 -284113.39 -288439.74 9323.2808 3001700 3001700 -1529.3234 141184.09 1.4079299 298.03168 4438.6526 1947.9665 0 0 33922.819 -44727.582 -312.04795 -284104.28 -288522.42 9312.8437 3001800 3001800 -1551.6171 141184.09 1.4079299 298.57551 4386.3588 2018.0173 0 0 33861.744 -44716.071 -312.04795 -284096.13 -288546.09 9329.8374 3001900 3001900 -1238.3842 141184.09 1.4079299 302.11901 4373.5136 2027.7263 0 0 33942.382 -44836.448 -312.04795 -284121.38 -288614.2 9440.5639 3002000 3002000 -1528.4889 141184.09 1.4079299 296.13222 4455.9165 1981.3534 0 0 33890.975 -44643.346 -312.04795 -284096.69 -288411.79 9253.4899 3002100 3002100 -1484.7866 141184.09 1.4079299 297.71282 4506.1426 2029.472 0 0 34067.329 -44983.932 -312.04795 -284115.32 -288496.31 9302.8802 3002200 3002200 -1426.461 141184.09 1.4079299 296.33095 4524.6849 2017.0362 0 0 33948.269 -44930.89 -312.04795 -284105.75 -288546.64 9259.6997 3002300 3002300 -1622.5029 141184.09 1.4079299 296.19318 4534.8971 1933.06 0 0 34014.75 -45008.816 -312.04795 -284101.89 -288628 9255.3946 3002400 3002400 -912.37932 141184.09 1.4079299 297.77877 4457.6109 2048.2051 0 0 34143.815 -45204.829 -312.04795 -284120.25 -288675.45 9304.9408 3002500 3002500 -480.96352 141184.09 1.4079299 300.74723 4481.5791 2026.5487 0 0 34240.794 -45227.876 -312.04795 -284109.21 -288588.16 9397.6988 3002600 3002600 -691.57333 141184.09 1.4079299 296.50573 4389.7441 2079.3361 0 0 34201.535 -44962.495 -312.04795 -284121.74 -288413.62 9265.1611 3002700 3002700 -514.55237 141184.09 1.4079299 295.98318 4442.0276 1988.2347 0 0 34189.218 -44963.014 -312.04795 -284111.18 -288454.71 9248.8327 3002800 3002800 -1223.9251 141184.09 1.4079299 292.80773 4567.7235 2024.5112 0 0 34168.557 -45175.716 -312.04795 -284107.14 -288522.06 9149.6066 3002900 3002900 -1189.9405 141184.09 1.4079299 296.5743 4524.0375 2050.5013 0 0 34171.964 -45372.227 -312.04795 -284105.59 -288731.31 9267.3038 3003000 3003000 -970.35815 141184.09 1.4079299 297.95293 4543.6919 2134.414 0 0 34420.1 -45711.204 -312.04795 -284122.52 -288735.52 9310.3831 3003100 3003100 -939.85662 141184.09 1.4079299 299.35415 4546.2355 2057.1021 0 0 34167.099 -45409.684 -312.04795 -284107.15 -288746.4 9354.168 3003200 3003200 -1233.3916 141184.09 1.4079299 299.6055 4626.5148 2041.537 0 0 34217.47 -45506.23 -312.04795 -284099.58 -288720.29 9362.0223 3003300 3003300 -1482.9276 141184.09 1.4079299 301.49541 4683.2679 2049.0727 0 0 34200.452 -45479.364 -312.04795 -284116.69 -288663.26 9421.0779 3003400 3003400 -656.09779 141184.09 1.4079299 300.04788 4542.3093 2008.9589 0 0 34394.518 -45455.379 -312.04795 -284115.36 -288624.95 9375.8456 3003500 3003500 -1419.4325 141184.09 1.4079299 292.53141 4696.042 2129.762 0 0 34261.125 -45517.531 -312.04795 -284113.98 -288544.58 9140.9722 3003600 3003600 -809.968 141184.09 1.4079299 296.55665 4739.9537 2002.3275 0 0 34474.683 -45886.394 -312.04795 -284111.15 -288780.58 9266.7524 3003700 3003700 -1616.8946 141184.09 1.4079299 299.0726 4699.4608 2108.5041 0 0 34062.372 -45546.441 -312.04795 -284113.94 -288790.04 9345.3703 3003800 3003800 -1056.5345 141184.09 1.4079299 299.25294 4734.7897 2169.1797 0 0 34373.347 -45880.622 -312.04795 -284113.74 -288717.05 9351.0056 3003900 3003900 -1208.7832 141184.09 1.4079299 299.29088 4745.5795 2020.3049 0 0 34502.32 -45833.343 -312.04795 -284101.71 -288666.84 9352.191 3004000 3004000 -689.42483 141184.09 1.4079299 298.25888 4748.0186 2094.8016 0 0 34621.024 -45959.911 -312.04795 -284112.65 -288608.72 9319.9434 3004100 3004100 -1166.0845 141184.09 1.4079299 296.50018 4809.6974 2114.2281 0 0 34386.344 -45759.663 -312.04795 -284115.72 -288565.12 9264.9878 3004200 3004200 -460.78639 141184.09 1.4079299 300.09256 4689.527 2090.0484 0 0 34487.297 -45855.009 -312.04795 -284117.52 -288705.65 9377.242 3004300 3004300 -1479.573 141184.09 1.4079299 295.97346 4809.3046 2051.5916 0 0 34314.206 -45750.311 -312.04795 -284102.33 -288677.54 9248.5287 3004400 3004400 -1398.6186 141184.09 1.4079299 297.49888 4699.6216 2152.9917 0 0 34052.538 -45602.354 -312.04795 -284100.79 -288797.99 9296.1948 3004500 3004500 -1675.045 141184.09 1.4079299 295.63859 4720.2076 2036.3564 0 0 34001.268 -45361.651 -312.04795 -284112.91 -288716.73 9238.0651 3004600 3004600 -917.36785 141184.09 1.4079299 302.93929 4633.0113 2103.4379 0 0 34113.345 -45459.329 -312.04795 -284122.03 -288731.56 9466.1961 3004700 3004700 -1358.2541 141184.09 1.4079299 296.79837 4789.5792 2039.5886 0 0 34327.748 -45608.026 -312.04795 -284110.64 -288561.75 9274.3054 3004800 3004800 -459.79236 141184.09 1.4079299 297.91143 4649.9951 2021.6539 0 0 34443.342 -45666.043 -312.04795 -284109.5 -288660.55 9309.0864 3004900 3004900 -1289.6234 141184.09 1.4079299 299.14534 4792.8477 2039.0436 0 0 34118.136 -45594.86 -312.04795 -284114.97 -288759.8 9347.6431 3005000 3005000 -1440.1276 141184.09 1.4079299 296.08528 4783.3295 2042.6404 0 0 34208.357 -45642.523 -312.04795 -284119.56 -288727.75 9252.023 3005100 3005100 -1412.0653 141184.09 1.4079299 295.10702 4795.7504 1993.3327 0 0 34371.877 -45792.769 -312.04795 -284113.61 -288745.42 9221.4544 3005200 3005200 -451.39751 141184.09 1.4079299 296.16944 4781.4934 2078.2252 0 0 34604.936 -45977.889 -312.04795 -284114.6 -288627.83 9254.6527 3005300 3005300 -1117.9103 141184.09 1.4079299 299.16173 4817.5485 2073.0837 0 0 34304.802 -45700.773 -312.04795 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294.37703 4898.7823 2069.144 0 0 34267.853 -46039.211 -312.04795 -284110.4 -288913.83 9198.6438 3009600 3009600 -1834.4425 141184.09 1.4079299 292.07505 4978.2463 2101.8784 0 0 34184.551 -46033.952 -312.04795 -284107.07 -288876.35 9126.7121 3009700 3009700 -1579.9204 141184.09 1.4079299 295.31896 4913.5289 2136.0441 0 0 34303.362 -46037.256 -312.04795 -284114.66 -288798.98 9228.0771 3009800 3009800 -1595.3863 141184.09 1.4079299 301.63572 4950.6904 2053.8548 0 0 34447.32 -46229.084 -312.04795 -284108.84 -288886.06 9425.4622 3009900 3009900 -1159.2565 141184.09 1.4079299 298.03369 4897.6332 2058.3238 0 0 34451.448 -46053.859 -312.04795 -284123.19 -288769.64 9312.9066 3010000 3010000 -1937.5847 141184.09 1.4079299 299.23623 4958.3943 2052.2561 0 0 34180.015 -45884.593 -312.04795 -284108.91 -288802.84 9350.4835 3010100 3010100 -1396.3739 141184.09 1.4079299 301.56033 4874.5736 2069.1096 0 0 34295.011 -45945.299 -312.04795 -284106 -288812.61 9423.1063 3010200 3010200 -2053.8567 141184.09 1.4079299 300.83903 4941.407 2124.4981 0 0 34230.751 -45959.161 -312.04795 -284127.76 -288790.27 9400.5674 3010300 3010300 -1279.85 141184.09 1.4079299 295.12224 4844.8896 2174.5626 0 0 34089.759 -45720.251 -312.04795 -284123.21 -288734.25 9221.9303 3010400 3010400 -1293.698 141184.09 1.4079299 294.86869 4815.0289 2064.2007 0 0 34209.185 -45787.153 -312.04795 -284103.61 -288802.35 9214.0074 3010500 3010500 -1655.4562 141184.09 1.4079299 296.87235 5021.1082 2088.0981 0 0 34307.457 -46096.667 -312.04795 -284098.41 -288778.42 9276.6171 3010600 3010600 -1539.3826 141184.09 1.4079299 299.01568 4999.5253 2064.0067 0 0 34377.272 -45991.372 -312.04795 -284102.84 -288653.41 9343.5917 3010700 3010700 -1298.0446 141184.09 1.4079299 304.07849 4865.7077 2030.8968 0 0 34331.454 -45919.699 -312.04795 -284118.65 -288810.29 9501.7936 3010800 3010800 -1943.79 141184.09 1.4079299 298.87852 5022.5562 2116.7719 0 0 34308.84 -46055.533 -312.04795 -284121.55 -288728.91 9339.3056 3010900 3010900 -1420.8698 141184.09 1.4079299 298.21106 4965.8545 2122.5407 0 0 34361.757 -46127.475 -312.04795 -284112.99 -288790.31 9318.449 3011000 3011000 -1152.927 141184.09 1.4079299 295.90646 4914.2959 2105.211 0 0 34367.775 -46051.709 -312.04795 -284111.15 -288775.57 9246.4352 3011100 3011100 -1371.5169 141184.09 1.4079299 298.03582 4966.7625 2021.0025 0 0 34443.871 -46161.292 -312.04795 -284120.8 -288850.45 9312.973 3011200 3011200 -592.65245 141184.09 1.4079299 298.55816 4951.2436 2013.743 0 0 34627.469 -46169.942 -312.04795 -284115.46 -288692.95 9329.2953 3011300 3011300 -1584.9396 141184.09 1.4079299 302.43668 5105.9293 2064.1739 0 0 34517.422 -46307.57 -312.04795 -284108.13 -288728.18 9450.4905 3011400 3011400 -1317.5409 141184.09 1.4079299 297.08965 4972.2722 2056.9856 0 0 34534.976 -46169.95 -312.04795 -284113.13 -288718.84 9283.4075 3011500 3011500 -1214.5193 141184.09 1.4079299 297.66368 4918.9141 2119.9458 0 0 34370.153 -46151.455 -312.04795 -284104.1 -288846.54 9301.3445 3011600 3011600 -1299.3004 141184.09 1.4079299 297.23687 4883.7619 2202.1918 0 0 34305.103 -46168.643 -312.04795 -284101.28 -288878.86 9288.0076 3011700 3011700 -1538.2873 141184.09 1.4079299 300.872 4940.9939 2089.3647 0 0 34347.196 -46226.924 -312.04795 -284112.77 -288962.14 9401.5977 3011800 3011800 -1316.3318 141184.09 1.4079299 297.3247 4978.7288 2153.1223 0 0 34520.777 -46206.261 -312.04795 -284107.82 -288661.45 9290.7523 3011900 3011900 -1221.3518 141184.09 1.4079299 300.9635 5062.4115 2122.3112 0 0 34536.388 -46298.489 -312.04795 -284114.85 -288692.23 9404.4569 3012000 3012000 -1321.3117 141184.09 1.4079299 299.42735 4956.3627 2092.0732 0 0 34517.401 -46215.081 -312.04795 -284100.69 -288749.93 9356.4555 3012100 3012100 -1122.2228 141184.09 1.4079299 297.48054 4979.8408 2107.725 0 0 34492.023 -46252.703 -312.04795 -284110.45 -288783.56 9295.6218 3012200 3012200 -1819.9999 141184.09 1.4079299 297.21379 5024.8592 2092.3653 0 0 34387.952 -46237.504 -312.04795 -284105.25 -288837.58 9287.2865 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9318.4195 3013000 3013000 -901.44964 141184.09 1.4079299 299.74171 4925.6758 2111.3216 0 0 34517.91 -46269.5 -312.04795 -284115.17 -288829.76 9366.2787 3013100 3013100 -1208.7933 141184.09 1.4079299 300.33661 5027.2884 2183.7707 0 0 34453.439 -46360.028 -312.04795 -284114.95 -288810.48 9384.8679 3013200 3013200 -627.46968 141184.09 1.4079299 296.48428 4890.1107 2153.7462 0 0 34503.244 -46155.669 -312.04795 -284124.59 -288733.16 9264.4908 3013300 3013300 -1077.9859 141184.09 1.4079299 298.95194 4864.7117 2116.9989 0 0 34367.187 -46200.675 -312.04795 -284129.69 -288981.47 9341.5998 3013400 3013400 -1434.4977 141184.09 1.4079299 296.00243 4960.028 2068.4663 0 0 34220.449 -46075.711 -312.04795 -284115.54 -288942.31 9249.4341 3013500 3013500 -1441.1075 141184.09 1.4079299 294.56375 5125.8106 2012.4143 0 0 34543.056 -46417.323 -312.04795 -284115.39 -288851.43 9204.4786 3013600 3013600 -435.00527 141184.09 1.4079299 301.24 4803.2532 2133.0964 0 0 34270.529 -45997.23 -312.04795 -284122.72 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5053.9991 2080.8098 0 0 34514.114 -46448.136 -312.04795 -284103.37 -288902.59 9332.6719 3036600 3036600 -1739.2177 141184.09 1.4079299 301.56681 5063.0416 2084.4565 0 0 34320.187 -46269.586 -312.04795 -284112.96 -288914.86 9423.309 3036700 3036700 -1501.9283 141184.09 1.4079299 298.96141 4996.399 2083.2463 0 0 34289.296 -46142.772 -312.04795 -284108.04 -288881.87 9341.8959 3036800 3036800 -1409.5343 141184.09 1.4079299 299.16633 4994.6031 2052.3849 0 0 34477.728 -46360.045 -312.04795 -284116.71 -288952.04 9348.2991 3036900 3036900 -1204.9005 141184.09 1.4079299 297.812 5005.6479 2080.9885 0 0 34580.152 -46570.729 -312.04795 -284120.61 -289024.55 9305.9793 3037000 3037000 -1253.0701 141184.09 1.4079299 293.03977 4949.6934 2059.6046 0 0 34584.505 -46495.004 -312.04795 -284129.36 -289030.56 9156.8573 3037100 3037100 -1744.9178 141184.09 1.4079299 294.47757 5142.8854 2032.4615 0 0 34511.749 -46606.322 -312.04795 -284124.95 -289044.18 9201.7854 3037200 3037200 -1356.6976 141184.09 1.4079299 297.67998 5029.8772 2073.9786 0 0 34480.571 -46375.61 -312.04795 -284117.62 -288908.8 9301.8539 3037300 3037300 -1479.2725 141184.09 1.4079299 301.91366 4975.6979 2152.772 0 0 34434.696 -46390.799 -312.04795 -284116 -288943.63 9434.1472 3037400 3037400 -1580.9821 141184.09 1.4079299 300.57049 4909.4772 1980.0624 0 0 34300.131 -45973.442 -312.04795 -284126.76 -288910.53 9392.1761 3037500 3037500 -1146.6338 141184.09 1.4079299 298.63614 4941.7448 2015.0438 0 0 34365.84 -46093.23 -312.04795 -284117.79 -288888.39 9331.7317 3037600 3037600 -1781.5326 141184.09 1.4079299 299.21449 5008.4269 2086.0098 0 0 34457.897 -46485.894 -312.04795 -284116.58 -289050.14 9349.804 3037700 3037700 -1116.1958 141184.09 1.4079299 297.08308 4862.8928 2102.4476 0 0 34454.024 -46388.518 -312.04795 -284114.31 -289083.46 9283.2021 3037800 3037800 -1219.081 141184.09 1.4079299 292.87094 4941.1603 2090.0392 0 0 34281.409 -46111.548 -312.04795 -284103.57 -288902.51 9151.5818 3037900 3037900 -1898.2738 141184.09 1.4079299 297.76201 5043.8547 2107.0296 0 0 34338.134 -46318.735 -312.04795 -284117.71 -288947.42 9304.4172 3038000 3038000 -1131.04 141184.09 1.4079299 303.63806 4855.8254 2099.3087 0 0 34323.039 -46268.93 -312.04795 -284110.72 -289101.48 9488.0309 3038100 3038100 -1339.5454 141184.09 1.4079299 298.77427 5009.8704 2030.8473 0 0 34571.697 -46479.808 -312.04795 -284114.39 -288981.78 9336.048 3038200 3038200 -1467.8008 141184.09 1.4079299 296.16667 4932.2639 2015.7703 0 0 34341.389 -46127.328 -312.04795 -284098.79 -288936.69 9254.5662 3038300 3038300 -943.4079 141184.09 1.4079299 299.03197 4981.5356 2172.5275 0 0 34531.684 -46506.56 -312.04795 -284120.34 -288941.15 9344.1007 3038400 3038400 -1202.5883 141184.09 1.4079299 298.73817 5047.2609 2125.3606 0 0 34468.228 -46340.071 -312.04795 -284108.38 -288807.61 9334.92 3038500 3038500 -1826.6518 141184.09 1.4079299 300.08742 5169.2995 2014.5355 0 0 34569.807 -46497.86 -312.04795 -284115.77 -288859.98 9377.0811 3038600 3038600 -1135.1314 141184.09 1.4079299 296.46442 4986.7928 2116.7093 0 0 34453.989 -46389.581 -312.04795 -284119.43 -288951.52 9263.8704 3038700 3038700 -1372.3659 141184.09 1.4079299 296.17023 4963.803 2121.8551 0 0 34543.289 -46511.592 -312.04795 -284118.07 -289000.72 9254.6776 3038800 3038800 -1218.6943 141184.09 1.4079299 295.26209 4995.6086 2087.2516 0 0 34383.118 -46261.607 -312.04795 -284101.59 -288897.22 9226.3 3038900 3038900 -1320.85 141184.09 1.4079299 300.51539 4941.4209 2113.8985 0 0 34361.878 -46296.286 -312.04795 -284113.31 -288992.4 9390.4545 3039000 3039000 -1322.9339 141184.09 1.4079299 297.34413 5114.3312 2092.1084 0 0 34684.132 -46723.417 -312.04795 -284116.16 -288949 9291.3592 3039100 3039100 -1872.2133 141184.09 1.4079299 291.08563 5077.2684 2094.3622 0 0 34534.211 -46571.937 -312.04795 -284119.03 -288985.13 9095.7948 3039200 3039200 -843.64575 141184.09 1.4079299 297.99481 4874.9644 2201.9532 0 0 34598.867 -46709.145 -312.04795 -284120.91 -289154.27 9311.6918 3039300 3039300 -1196.544 141184.09 1.4079299 299.07933 4899.7452 2076.2937 0 0 34620.073 -46531.259 -312.04795 -284112.54 -289047.69 9345.5805 3039400 3039400 -1703.9874 141184.09 1.4079299 297.19531 5025.1637 2099.03 0 0 34435.281 -46315.964 -312.04795 -284107.17 -288863.66 9286.7092 3039500 3039500 -1336.2456 141184.09 1.4079299 303.01077 4945.1781 2136.9279 0 0 34488.542 -46465.506 -312.04795 -284119.98 -289014.83 9468.4297 3039600 3039600 -1310.8436 141184.09 1.4079299 295.26186 4979.5924 2024.1754 0 0 34496.592 -46268.69 -312.04795 -284107.02 -288875.35 9226.293 3039700 3039700 -1327.6431 141184.09 1.4079299 295.74037 4912.5664 2109.0612 0 0 34443.082 -46353.535 -312.04795 -284123.22 -289012.04 9241.2452 3039800 3039800 -1477.1358 141184.09 1.4079299 294.75068 4991.9804 2147.7575 0 0 34426.742 -46431.578 -312.04795 -284099.55 -288964.65 9210.3196 3039900 3039900 -1561.0393 141184.09 1.4079299 299.52858 4977.9932 2080.888 0 0 34434.703 -46439.607 -312.04795 -284112.1 -289058.12 9359.6185 3040000 3040000 -1612.4025 141184.09 1.4079299 297.93525 5050.427 2015.4742 0 0 34326.237 -46264.412 -312.04795 -284128.09 -289000.36 9309.8304 3040100 3040100 -991.91972 141184.09 1.4079299 299.66343 4955.1888 2016.1398 0 0 34366.699 -46182.573 -312.04795 -284117.29 -288961.84 9363.8323 3040200 3040200 -1758.1642 141184.09 1.4079299 301.68912 5045.902 2071.4581 0 0 34356.085 -46321.958 -312.04795 -284123.94 -288972.46 9427.131 3040300 3040300 -1497.523 141184.09 1.4079299 297.5761 4976.3003 2130.4075 0 0 34287.27 -46161.35 -312.04795 -284121.13 -288888.5 9298.6079 3040400 3040400 -1157.916 141184.09 1.4079299 299.30223 4858.863 2000.0928 0 0 34206.185 -46071.01 -312.04795 -284118.24 -289124.11 9352.5458 3040500 3040500 -1230.0127 141184.09 1.4079299 296.85578 4887.0285 2080.9062 0 0 34294.585 -46265.25 -312.04795 -284110.68 -289113.41 9276.0994 3040600 3040600 -1109.3436 141184.09 1.4079299 297.19728 4949.2548 2151.2814 0 0 34422.8 -46457.549 -312.04795 -284121.83 -289056.04 9286.7705 3040700 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9285.2046 3041400 3041400 -1627.0122 141184.09 1.4079299 298.80403 4957.9317 2080.4452 0 0 34507.808 -46545.743 -312.04795 -284114.58 -289114.14 9336.9781 3041500 3041500 -1409.9041 141184.09 1.4079299 298.62316 5069.636 2086.014 0 0 34671.034 -46592.522 -312.04795 -284121.75 -288887.59 9331.3264 3041600 3041600 -1085.2032 141184.09 1.4079299 301.35522 4834.8443 2113.8783 0 0 34478.1 -46214.76 -312.04795 -284107.11 -288895.05 9416.6971 3041700 3041700 -1757.6718 141184.09 1.4079299 300.00894 5088.2721 2170.5846 0 0 34558.481 -46632.012 -312.04795 -284126.49 -288941.16 9374.629 3041800 3041800 -1246.0881 141184.09 1.4079299 296.85846 4963.4223 2120.1384 0 0 34538.208 -46458.277 -312.04795 -284125.14 -288961.65 9276.1832 3041900 3041900 -1401.8444 141184.09 1.4079299 299.07878 4886.9075 2087.0475 0 0 34507.913 -46450.325 -312.04795 -284115.31 -289083.76 9345.5635 3042000 3042000 -1084.5631 141184.09 1.4079299 298.09839 5010.7062 2129.1717 0 0 34578.365 -46652.721 -312.04795 -284109.17 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-288995.95 9253.9191 3069800 3069800 -1123.7129 141184.09 1.4079299 300.6281 4887.17 2119.5315 0 0 34509.705 -46483.007 -312.04795 -284109.87 -289076.47 9393.9762 3069900 3069900 -844.94028 141184.09 1.4079299 297.64657 4907.0272 2137.9586 0 0 34534.816 -46336.714 -312.04795 -284102.25 -288859.17 9300.8101 3070000 3070000 -1020.6498 141184.09 1.4079299 299.05924 4941.0692 2155.282 0 0 34448.05 -46305.577 -312.04795 -284112.63 -288873.8 9344.9527 3070100 3070100 -1736.5694 141184.09 1.4079299 298.41403 4962.0738 2012.7089 0 0 34282.655 -46150.717 -312.04795 -284106.85 -289000.12 9324.7914 3070200 3070200 -2242.7246 141184.09 1.4079299 296.87864 5003.6942 2066.1892 0 0 34272.83 -46297.383 -312.04795 -284108.71 -289063.38 9276.8139 3070300 3070300 -1759.7868 141184.09 1.4079299 298.24696 5015.3962 2077.4391 0 0 34392.54 -46417.81 -312.04795 -284111.92 -289044.35 9319.5708 3070400 3070400 -1749.0139 141184.09 1.4079299 296.00605 5010.7825 2083.8652 0 0 34213.647 -46107.284 -312.04795 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1.4079299 297.61945 4927.1272 2106.2993 0 0 34558.994 -46667.903 -312.04795 -284093.51 -289168.99 9299.9624 3192400 3192400 -2352.461 141184.09 1.4079299 294.74029 5173.6438 2104.4952 0 0 34519.051 -46821.728 -312.04795 -284108.49 -289133.03 9209.9949 3192500 3192500 -1658.2302 141184.09 1.4079299 297.51839 5053.5792 2038.9206 0 0 34520.387 -46598.193 -312.04795 -284099.31 -289084.62 9296.8046 3192600 3192600 -2119.5507 141184.09 1.4079299 302.04912 5096.4631 2080.8642 0 0 34434.961 -46610.436 -312.04795 -284110.8 -289108.95 9438.3799 3192700 3192700 -1392.0537 141184.09 1.4079299 301.16509 5051.8786 2141.9973 0 0 34538.771 -46662.612 -312.04795 -284115.35 -289045.32 9410.7561 3192800 3192800 -370.3686 141184.09 1.4079299 300.12959 4856.2353 2123.1211 0 0 34583.198 -46496.582 -312.04795 -284124.81 -289058.84 9378.3989 3192900 3192900 -1168.9531 141184.09 1.4079299 295.96761 5009.302 2172.0209 0 0 34687.197 -46843.433 -312.04795 -284116.77 -289091.69 9248.3461 3193000 3193000 -1160.4947 141184.09 1.4079299 295.07348 5026.309 2053.7837 0 0 34507.897 -46641.177 -312.04795 -284117.18 -289170.36 9220.4065 3193100 3193100 -1047.3772 141184.09 1.4079299 296.24372 4897.3283 2136.8827 0 0 34604.81 -46691.951 -312.04795 -284097.23 -289150.16 9256.9741 3193200 3193200 -837.49788 141184.09 1.4079299 299.82466 4808.7034 2151.2801 0 0 34293.846 -46261.391 -312.04795 -284103.26 -289110.82 9368.8705 3193300 3193300 -917.76143 141184.09 1.4079299 298.6369 4947.1129 2106.4627 0 0 34505.207 -46464.846 -312.04795 -284104.68 -289010.74 9331.7556 3193400 3193400 -1459.4476 141184.09 1.4079299 297.8756 5118.6733 2111.7582 0 0 34591.413 -46686.466 -312.04795 -284113.82 -288978.44 9307.9668 3193500 3193500 -1050.0129 141184.09 1.4079299 300.91935 4939.8876 2193.7114 0 0 34566.302 -46722.179 -312.04795 -284105.2 -289127.47 9403.0773 3193600 3193600 -1668.1351 141184.09 1.4079299 299.9547 5013.0489 2046.0163 0 0 34453.453 -46608.555 -312.04795 -284110.7 -289206.74 9372.9341 3193700 3193700 271924.08 141184.09 1.4079299 37179.394 114178.39 2074.023 0 0 34715.583 -46316.345 -312.04795 -284105.82 -179454.17 1161775.5 ERROR on proc 13: Angle atoms 4268 4266 4267 missing on proc 13 at step 3193701 (../ntopo_angle_all.cpp:64) Last command: run 200000 ***** Error running LAMMPS parallel with Intel MPI #!/bin/bash cd "/home/medea/MD/TaskServer/Tasks/localhost-32000-task00678" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64:/home/medea/MD/Linux-x86_64:$LD_LIBRARY_PATH" export PLUMED_KERNEL="/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/libplumedKernel.so" "/home/medea/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -np 16 "/home/medea/MD/TaskServer/Tools/LAMMPS7Jan22/Linux-x86_64/LAMMPS" -in input.dat application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 *****