QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters2' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:05:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 11 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=1584 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.083333333333333 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 8.3333333333e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=3.263184e+01 pxpb=0.000000e+00 pypb=4.884693e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 607 need remove atom 609 need remove atom 619 need remove atom 621 need remove atom 631 need remove atom 633 need remove atom 643 need remove atom 645 need remove atom 655 need remove atom 657 need remove atom 667 need remove atom 669 need remove atom 679 need remove atom 681 need remove atom 691 need remove atom 693 need remove atom 703 need remove atom 705 need remove atom 715 need remove atom 717 need remove atom 729 need remove atom 741 need remove atom 864 need remove atom 865 need remove atom 867 need remove atom 868 need remove atom 876 need remove atom 877 need remove atom 879 need remove atom 880 need remove atom 888 need remove atom 889 need remove atom 891 need remove atom 892 need remove atom 900 need remove atom 901 need remove atom 903 need remove atom 904 need remove atom 912 need remove atom 913 need remove atom 915 need remove atom 916 need remove atom 924 need remove atom 925 need remove atom 927 need remove atom 928 need remove atom 936 need remove atom 937 need remove atom 939 need remove atom 940 need remove atom 948 need remove atom 949 need remove atom 951 need remove atom 952 need remove atom 960 need remove atom 961 need remove atom 963 need remove atom 964 need remove atom 972 need remove atom 973 need remove atom 975 need remove atom 976 need remove atom 984 need remove atom 985 need remove atom 996 need remove atom 997 [I] need removenum=66 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5100341622e-01 1.7314376020e-01 0.0000000000e+00 dub= -5.7784410269e-01 1.7314753981e-01 0.0000000000e+00 duc= 5.5100499166e-01 -1.7535358465e-01 0.0000000000e+00 [I] overall tilt ux= -1.1288475189e+00 3.7796169703e-06 0.0000000000e+00 uy= 1.5754370316e-06 -3.4849734485e-01 0.0000000000e+00 [I] storedr[0]= -1.9343416256e-02 -1.1082255385e-03 0.0000000000e+00 [I] originally 1584 atoms [I] insert 0 atoms [I] now 1584 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1584 atoms [I] remove 66 atoms [I] now 1518 atoms [I] NP=1518 n=1518 [I] ASSIGN finalcnfile = dipole_1.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.0.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:05:40 2023 CPU time spent: 0.134334 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:06:10 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 13 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=2184 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.071428571428571 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 7.1428571429e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=3.807048e+01 pxpb=0.000000e+00 pypb=5.772820e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1013 need remove atom 1014 need remove atom 1019 need remove atom 1025 need remove atom 1026 need remove atom 1031 need remove atom 1034 need remove atom 1037 need remove atom 1038 need remove atom 1040 need remove atom 1042 need remove atom 1043 need remove atom 1046 need remove atom 1049 need remove atom 1050 need remove atom 1052 need remove atom 1054 need remove atom 1055 need remove atom 1058 need remove atom 1061 need remove atom 1062 need remove atom 1064 need remove atom 1066 need remove atom 1067 need remove atom 1070 need remove atom 1073 need remove atom 1074 need remove atom 1076 need remove atom 1078 need remove atom 1079 need remove atom 1082 need remove atom 1085 need remove atom 1086 need remove atom 1088 need remove atom 1090 need remove atom 1091 need remove atom 1094 need remove atom 1097 need remove atom 1098 need remove atom 1100 need remove atom 1102 need remove atom 1103 need remove atom 1106 need remove atom 1109 need remove atom 1110 need remove atom 1112 need remove atom 1114 need remove atom 1115 need remove atom 1118 need remove atom 1121 need remove atom 1122 need remove atom 1124 need remove atom 1126 need remove atom 1127 need remove atom 1130 need remove atom 1133 need remove atom 1134 need remove atom 1136 need remove atom 1138 need remove atom 1139 need remove atom 1142 need remove atom 1145 need remove atom 1146 need remove atom 1148 need remove atom 1150 need remove atom 1151 need remove atom 1154 need remove atom 1157 need remove atom 1158 need remove atom 1160 need remove atom 1162 need remove atom 1163 need remove atom 1166 need remove atom 1169 need remove atom 1170 need remove atom 1172 need remove atom 1174 need remove atom 1175 [I] need removenum=78 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5279479472e-01 1.7253016330e-01 0.0000000000e+00 dub= -5.7982422003e-01 1.7253415830e-01 0.0000000000e+00 duc= 5.5279635406e-01 -1.7478440129e-01 0.0000000000e+00 [I] overall tilt ux= -1.1326190147e+00 3.9949973500e-06 0.0000000000e+00 uy= 1.5593411991e-06 -3.4731456459e-01 0.0000000000e+00 [I] storedr[0]= -1.8723429448e-02 -1.1296470464e-03 0.0000000000e+00 [I] originally 2184 atoms [I] insert 0 atoms [I] now 2184 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2184 atoms [I] remove 78 atoms [I] now 2106 atoms [I] NP=2106 n=2106 [I] ASSIGN finalcnfile = dipole_1.1.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.1.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.1.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:06:10 2023 CPU time spent: 0.183539 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:06:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=2880 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0625 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.2500000000e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=4.350911e+01 pxpb=0.000000e+00 pypb=6.660946e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1183 need remove atom 1185 need remove atom 1195 need remove atom 1197 need remove atom 1207 need remove atom 1209 need remove atom 1219 need remove atom 1221 need remove atom 1231 need remove atom 1233 need remove atom 1243 need remove atom 1245 need remove atom 1255 need remove atom 1257 need remove atom 1267 need remove atom 1269 need remove atom 1279 need remove atom 1281 need remove atom 1291 need remove atom 1293 need remove atom 1303 need remove atom 1305 need remove atom 1315 need remove atom 1317 need remove atom 1327 need remove atom 1329 need remove atom 1339 need remove atom 1341 need remove atom 1353 need remove atom 1365 need remove atom 1536 need remove atom 1537 need remove atom 1539 need remove atom 1540 need remove atom 1548 need remove atom 1549 need remove atom 1551 need remove atom 1552 need remove atom 1560 need remove atom 1561 need remove atom 1563 need remove atom 1564 need remove atom 1572 need remove atom 1573 need remove atom 1575 need remove atom 1576 need remove atom 1584 need remove atom 1585 need remove atom 1587 need remove atom 1588 need remove atom 1596 need remove atom 1597 need remove atom 1599 need remove atom 1600 need remove atom 1608 need remove atom 1609 need remove atom 1611 need remove atom 1612 need remove atom 1620 need remove atom 1621 need remove atom 1623 need remove atom 1624 need remove atom 1632 need remove atom 1633 need remove atom 1635 need remove atom 1636 need remove atom 1644 need remove atom 1645 need remove atom 1647 need remove atom 1648 need remove atom 1656 need remove atom 1657 need remove atom 1659 need remove atom 1660 need remove atom 1668 need remove atom 1669 need remove atom 1671 need remove atom 1672 need remove atom 1680 need remove atom 1681 need remove atom 1683 need remove atom 1684 need remove atom 1692 need remove atom 1693 need remove atom 1695 need remove atom 1696 need remove atom 1704 need remove atom 1705 need remove atom 1716 need remove atom 1717 [I] need removenum=90 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5410796734e-01 1.7207485591e-01 0.0000000000e+00 dub= -5.8127073494e-01 1.7207900523e-01 0.0000000000e+00 duc= 5.5410951452e-01 -1.7436197778e-01 0.0000000000e+00 [I] overall tilt ux= -1.1353787023e+00 4.1493222293e-06 0.0000000000e+00 uy= 1.5471887792e-06 -3.4643683369e-01 0.0000000000e+00 [I] storedr[0]= -1.8219052576e-02 -1.1455049631e-03 0.0000000000e+00 [I] originally 2880 atoms [I] insert 0 atoms [I] now 2880 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2880 atoms [I] remove 90 atoms [I] now 2790 atoms [I] NP=2790 n=2790 [I] ASSIGN finalcnfile = dipole_1.3.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.3.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.3.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:06:55 2023 CPU time spent: 0.237213 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:07:37 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 17 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=3672 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.055555555555556 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.5555555556e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=4.894775e+01 pxpb=0.000000e+00 pypb=7.549072e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1731 need remove atom 1733 need remove atom 1734 need remove atom 1743 need remove atom 1745 need remove atom 1746 need remove atom 1752 need remove atom 1754 need remove atom 1755 need remove atom 1757 need remove atom 1758 need remove atom 1760 need remove atom 1764 need remove atom 1766 need remove atom 1767 need remove atom 1769 need remove atom 1770 need remove atom 1772 need remove atom 1776 need remove atom 1778 need remove atom 1779 need remove atom 1781 need remove atom 1782 need remove atom 1784 need remove atom 1788 need remove atom 1790 need remove atom 1791 need remove atom 1793 need remove atom 1794 need remove atom 1796 need remove atom 1800 need remove atom 1802 need remove atom 1803 need remove atom 1805 need remove atom 1806 need remove atom 1808 need remove atom 1812 need remove atom 1814 need remove atom 1815 need remove atom 1817 need remove atom 1818 need remove atom 1820 need remove atom 1824 need remove atom 1826 need remove atom 1827 need remove atom 1829 need remove atom 1830 need remove atom 1832 need remove atom 1836 need remove atom 1838 need remove atom 1839 need remove atom 1841 need remove atom 1842 need remove atom 1844 need remove atom 1848 need remove atom 1850 need remove atom 1851 need remove atom 1853 need remove atom 1854 need remove atom 1856 need remove atom 1860 need remove atom 1862 need remove atom 1863 need remove atom 1865 need remove atom 1866 need remove atom 1868 need remove atom 1872 need remove atom 1874 need remove atom 1875 need remove atom 1877 need remove atom 1878 need remove atom 1880 need remove atom 1884 need remove atom 1886 need remove atom 1887 need remove atom 1889 need remove atom 1890 need remove atom 1892 need remove atom 1896 need remove atom 1898 need remove atom 1899 need remove atom 1901 need remove atom 1902 need remove atom 1904 need remove atom 1908 need remove atom 1910 need remove atom 1911 need remove atom 1913 need remove atom 1914 need remove atom 1916 need remove atom 1920 need remove atom 1922 need remove atom 1923 need remove atom 1925 need remove atom 1926 need remove atom 1928 need remove atom 1932 need remove atom 1934 need remove atom 1935 need remove atom 1937 need remove atom 1938 need remove atom 1940 [I] need removenum=102 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5511181190e-01 1.7172368194e-01 0.0000000000e+00 dub= -5.8237359020e-01 1.7172794712e-01 0.0000000000e+00 duc= 5.5511334960e-01 -1.7403612954e-01 0.0000000000e+00 [I] overall tilt ux= -1.1374854021e+00 4.2651793116e-06 0.0000000000e+00 uy= 1.5376980478e-06 -3.4575981148e-01 0.0000000000e+00 [I] storedr[0]= -1.7805272709e-02 -1.1577122329e-03 0.0000000000e+00 [I] originally 3672 atoms [I] insert 0 atoms [I] now 3672 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3672 atoms [I] remove 102 atoms [I] now 3570 atoms [I] NP=3570 n=3570 [I] ASSIGN finalcnfile = dipole_1.4.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.4.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.4.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:07:37 2023 CPU time spent: 0.303471 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:08:59 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=4320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.05 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.0000000000e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=5.438639e+01 pxpb=0.000000e+00 pypb=7.993135e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1855 need remove atom 1857 need remove atom 1858 need remove atom 1859 need remove atom 1867 need remove atom 1869 need remove atom 1870 need remove atom 1871 need remove atom 1879 need remove atom 1881 need remove atom 1882 need remove atom 1883 need remove atom 1891 need remove atom 1893 need remove atom 1894 need remove atom 1895 need remove atom 1903 need remove atom 1905 need remove atom 1906 need remove atom 1907 need remove atom 1915 need remove atom 1917 need remove atom 1918 need remove atom 1919 need remove atom 1927 need remove atom 1929 need remove atom 1930 need remove atom 1931 need remove atom 1939 need remove atom 1941 need remove atom 1942 need remove atom 1943 need remove atom 1951 need remove atom 1953 need remove atom 1954 need remove atom 1955 need remove atom 1963 need remove atom 1965 need remove atom 1966 need remove atom 1967 need remove atom 1975 need remove atom 1977 need remove atom 1978 need remove atom 1979 need remove atom 1987 need remove atom 1989 need remove atom 1990 need remove atom 1991 need remove atom 1999 need remove atom 2001 need remove atom 2002 need remove atom 2003 need remove atom 2011 need remove atom 2013 need remove atom 2014 need remove atom 2015 need remove atom 2023 need remove atom 2025 need remove atom 2026 need remove atom 2027 need remove atom 2035 need remove atom 2037 need remove atom 2038 need remove atom 2039 need remove atom 2047 need remove atom 2049 need remove atom 2050 need remove atom 2051 need remove atom 2059 need remove atom 2061 need remove atom 2062 need remove atom 2063 need remove atom 2281 need remove atom 2284 need remove atom 2293 need remove atom 2296 need remove atom 2305 need remove atom 2308 need remove atom 2317 need remove atom 2320 need remove atom 2329 need remove atom 2332 need remove atom 2341 need remove atom 2344 need remove atom 2353 need remove atom 2356 need remove atom 2365 need remove atom 2368 need remove atom 2377 need remove atom 2380 need remove atom 2389 need remove atom 2392 need remove atom 2401 need remove atom 2404 need remove atom 2413 need remove atom 2416 need remove atom 2425 need remove atom 2428 need remove atom 2437 need remove atom 2440 need remove atom 2449 need remove atom 2452 need remove atom 2461 need remove atom 2464 need remove atom 2473 need remove atom 2476 need remove atom 2485 need remove atom 2488 [I] need removenum=108 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4841485133e-01 1.7401493298e-01 0.0000000000e+00 dub= -5.7496928350e-01 1.7401839203e-01 0.0000000000e+00 duc= 5.4841644904e-01 -1.7616147735e-01 0.0000000000e+00 [I] overall tilt ux= -1.1233841348e+00 3.4590534910e-06 0.0000000000e+00 uy= 1.5977094830e-06 -3.5017641033e-01 0.0000000000e+00 [I] storedr[0]= -1.6684668852e-02 -1.0746043262e-03 0.0000000000e+00 [I] originally 4320 atoms [I] insert 0 atoms [I] now 4320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4320 atoms [I] remove 108 atoms [I] now 4212 atoms [I] NP=4212 n=4212 [I] ASSIGN finalcnfile = dipole_1.6.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.6.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.6.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:09:00 2023 CPU time spent: 0.362861 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:10:29 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=6480 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.05 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.0000000000e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=5.438639e+01 pxpb=0.000000e+00 pypb=7.993135e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2779 need remove atom 2781 need remove atom 2782 need remove atom 2783 need remove atom 2791 need remove atom 2793 need remove atom 2794 need remove atom 2795 need remove atom 2803 need remove atom 2805 need remove atom 2806 need remove atom 2807 need remove atom 2815 need remove atom 2817 need remove atom 2818 need remove atom 2819 need remove atom 2827 need remove atom 2829 need remove atom 2830 need remove atom 2831 need remove atom 2839 need remove atom 2841 need remove atom 2842 need remove atom 2843 need remove atom 2851 need remove atom 2853 need remove atom 2854 need remove atom 2855 need remove atom 2863 need remove atom 2865 need remove atom 2866 need remove atom 2867 need remove atom 2875 need remove atom 2877 need remove atom 2878 need remove atom 2879 need remove atom 2887 need remove atom 2889 need remove atom 2890 need remove atom 2891 need remove atom 2899 need remove atom 2901 need remove atom 2902 need remove atom 2903 need remove atom 2911 need remove atom 2913 need remove atom 2914 need remove atom 2915 need remove atom 2923 need remove atom 2925 need remove atom 2926 need remove atom 2927 need remove atom 2935 need remove atom 2937 need remove atom 2938 need remove atom 2939 need remove atom 2947 need remove atom 2949 need remove atom 2950 need remove atom 2951 need remove atom 2959 need remove atom 2961 need remove atom 2962 need remove atom 2963 need remove atom 2971 need remove atom 2973 need remove atom 2974 need remove atom 2975 need remove atom 2983 need remove atom 2985 need remove atom 2986 need remove atom 2987 need remove atom 2995 need remove atom 2997 need remove atom 2998 need remove atom 2999 need remove atom 3007 need remove atom 3009 need remove atom 3010 need remove atom 3011 need remove atom 3019 need remove atom 3021 need remove atom 3022 need remove atom 3023 need remove atom 3031 need remove atom 3033 need remove atom 3034 need remove atom 3035 need remove atom 3043 need remove atom 3045 need remove atom 3046 need remove atom 3047 need remove atom 3055 need remove atom 3057 need remove atom 3058 need remove atom 3059 need remove atom 3067 need remove atom 3069 need remove atom 3070 need remove atom 3071 need remove atom 3079 need remove atom 3081 need remove atom 3082 need remove atom 3083 need remove atom 3091 need remove atom 3093 need remove atom 3094 need remove atom 3095 need remove atom 3421 need remove atom 3424 need remove atom 3433 need remove atom 3436 need remove atom 3445 need remove atom 3448 need remove atom 3457 need remove atom 3460 need remove atom 3469 need remove atom 3472 need remove atom 3481 need remove atom 3484 need remove atom 3493 need remove atom 3496 need remove atom 3505 need remove atom 3508 need remove atom 3517 need remove atom 3520 need remove atom 3529 need remove atom 3532 need remove atom 3541 need remove atom 3544 need remove atom 3553 need remove atom 3556 need remove atom 3565 need remove atom 3568 need remove atom 3577 need remove atom 3580 need remove atom 3589 need remove atom 3592 need remove atom 3601 need remove atom 3604 need remove atom 3613 need remove atom 3616 need remove atom 3625 need remove atom 3628 need remove atom 3637 need remove atom 3640 need remove atom 3649 need remove atom 3652 need remove atom 3661 need remove atom 3664 need remove atom 3673 need remove atom 3676 need remove atom 3685 need remove atom 3688 need remove atom 3697 need remove atom 3700 need remove atom 3709 need remove atom 3712 need remove atom 3721 need remove atom 3724 need remove atom 3733 need remove atom 3736 [I] need removenum=162 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4841485133e-01 1.7401493298e-01 0.0000000000e+00 dub= -5.7496928350e-01 1.7401839203e-01 0.0000000000e+00 duc= 5.4841644904e-01 -1.7616147735e-01 0.0000000000e+00 [I] overall tilt ux= -1.1233841348e+00 3.4590534910e-06 0.0000000000e+00 uy= 1.5977094830e-06 -3.5017641033e-01 0.0000000000e+00 [I] storedr[0]= -1.6684668852e-02 -1.0746043262e-03 0.0000000000e+00 [I] originally 6480 atoms [I] insert 0 atoms [I] now 6480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 6480 atoms [I] remove 162 atoms [I] now 6318 atoms [I] NP=6318 n=6318 [I] ASSIGN finalcnfile = dipole_1.7.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.7.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.7.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:10:30 2023 CPU time spent: 0.530451 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:12:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 20 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=7920 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.045454545454545 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.5454545455e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=5.982503e+01 pxpb=0.000000e+00 pypb=8.881261e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3783 need remove atom 3785 need remove atom 3786 need remove atom 3795 need remove atom 3797 need remove atom 3798 need remove atom 3807 need remove atom 3809 need remove atom 3810 need remove atom 3816 need remove atom 3818 need remove atom 3819 need remove atom 3821 need remove atom 3822 need remove atom 3824 need remove atom 3828 need remove atom 3830 need remove atom 3831 need remove atom 3833 need remove atom 3834 need remove atom 3836 need remove atom 3840 need remove atom 3842 need remove atom 3843 need remove atom 3845 need remove atom 3846 need remove atom 3848 need remove atom 3852 need remove atom 3854 need remove atom 3855 need remove atom 3857 need remove atom 3858 need remove atom 3860 need remove atom 3864 need remove atom 3866 need remove atom 3867 need remove atom 3869 need remove atom 3870 need remove atom 3872 need remove atom 3876 need remove atom 3878 need remove atom 3879 need remove atom 3881 need remove atom 3882 need remove atom 3884 need remove atom 3888 need remove atom 3890 need remove atom 3891 need remove atom 3893 need remove atom 3894 need remove atom 3896 need remove atom 3900 need remove atom 3902 need remove atom 3903 need remove atom 3905 need remove atom 3906 need remove atom 3908 need remove atom 3912 need remove atom 3914 need remove atom 3915 need remove atom 3917 need remove atom 3918 need remove atom 3920 need remove atom 3924 need remove atom 3926 need remove atom 3927 need remove atom 3929 need remove atom 3930 need remove atom 3932 need remove atom 3936 need remove atom 3938 need remove atom 3939 need remove atom 3941 need remove atom 3942 need remove atom 3944 need remove atom 3948 need remove atom 3950 need remove atom 3951 need remove atom 3953 need remove atom 3954 need remove atom 3956 need remove atom 3960 need remove atom 3962 need remove atom 3963 need remove atom 3965 need remove atom 3966 need remove atom 3968 need remove atom 3972 need remove atom 3974 need remove atom 3975 need remove atom 3977 need remove atom 3978 need remove atom 3980 need remove atom 3984 need remove atom 3986 need remove atom 3987 need remove atom 3989 need remove atom 3990 need remove atom 3992 need remove atom 3996 need remove atom 3998 need remove atom 3999 need remove atom 4001 need remove atom 4002 need remove atom 4004 need remove atom 4008 need remove atom 4010 need remove atom 4011 need remove atom 4013 need remove atom 4014 need remove atom 4016 need remove atom 4020 need remove atom 4022 need remove atom 4023 need remove atom 4025 need remove atom 4026 need remove atom 4028 need remove atom 4032 need remove atom 4034 need remove atom 4035 need remove atom 4037 need remove atom 4038 need remove atom 4040 need remove atom 4044 need remove atom 4046 need remove atom 4047 need remove atom 4049 need remove atom 4050 need remove atom 4052 need remove atom 4056 need remove atom 4058 need remove atom 4059 need remove atom 4061 need remove atom 4062 need remove atom 4064 need remove atom 4068 need remove atom 4070 need remove atom 4071 need remove atom 4073 need remove atom 4074 need remove atom 4076 need remove atom 4080 need remove atom 4082 need remove atom 4083 need remove atom 4085 need remove atom 4086 need remove atom 4088 need remove atom 4092 need remove atom 4094 need remove atom 4095 need remove atom 4097 need remove atom 4098 need remove atom 4100 need remove atom 4104 need remove atom 4106 need remove atom 4107 need remove atom 4109 need remove atom 4110 need remove atom 4112 need remove atom 4116 need remove atom 4118 need remove atom 4119 need remove atom 4121 need remove atom 4122 need remove atom 4124 need remove atom 4128 need remove atom 4130 need remove atom 4131 need remove atom 4133 need remove atom 4134 need remove atom 4136 need remove atom 4140 need remove atom 4142 need remove atom 4148 need remove atom 4152 need remove atom 4154 need remove atom 4160 need remove atom 4164 need remove atom 4166 need remove atom 4172 [I] need removenum=180 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4983868203e-01 1.7353802394e-01 0.0000000000e+00 dub= -5.7655251389e-01 1.7354166064e-01 0.0000000000e+00 duc= 5.4984026763e-01 -1.7571924464e-01 0.0000000000e+00 [I] overall tilt ux= -1.1263911959e+00 3.6367012395e-06 0.0000000000e+00 uy= 1.5856030746e-06 -3.4925726858e-01 0.0000000000e+00 [I] storedr[0]= -1.6528656131e-02 -1.0916230207e-03 0.0000000000e+00 [I] originally 7920 atoms [I] insert 0 atoms [I] now 7920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7920 atoms [I] remove 180 atoms [I] now 7740 atoms [I] NP=7740 n=7740 [I] ASSIGN finalcnfile = dipole_1.8.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.8.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.8.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:12:56 2023 CPU time spent: 0.660714 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:16:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 22 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=9504 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.041666666666667 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.1666666667e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=6.526367e+01 pxpb=0.000000e+00 pypb=9.769387e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4183 need remove atom 4185 need remove atom 4186 need remove atom 4187 need remove atom 4195 need remove atom 4197 need remove atom 4198 need remove atom 4199 need remove atom 4207 need remove atom 4209 need remove atom 4210 need remove atom 4211 need remove atom 4219 need remove atom 4221 need remove atom 4222 need remove atom 4223 need remove atom 4231 need remove atom 4233 need remove atom 4234 need remove atom 4235 need remove atom 4243 need remove atom 4245 need remove atom 4246 need remove atom 4247 need remove atom 4255 need remove atom 4257 need remove atom 4258 need remove atom 4259 need remove atom 4267 need remove atom 4269 need remove atom 4270 need remove atom 4271 need remove atom 4279 need remove atom 4281 need remove atom 4282 need remove atom 4283 need remove atom 4291 need remove atom 4293 need remove atom 4294 need remove atom 4295 need remove atom 4303 need remove atom 4305 need remove atom 4306 need remove atom 4307 need remove atom 4315 need remove atom 4317 need remove atom 4318 need remove atom 4319 need remove atom 4327 need remove atom 4329 need remove atom 4330 need remove atom 4331 need remove atom 4339 need remove atom 4341 need remove atom 4342 need remove atom 4343 need remove atom 4351 need remove atom 4353 need remove atom 4354 need remove atom 4355 need remove atom 4363 need remove atom 4365 need remove atom 4366 need remove atom 4367 need remove atom 4375 need remove atom 4377 need remove atom 4378 need remove atom 4379 need remove atom 4387 need remove atom 4389 need remove atom 4390 need remove atom 4391 need remove atom 4399 need remove atom 4401 need remove atom 4402 need remove atom 4403 need remove atom 4411 need remove atom 4413 need remove atom 4414 need remove atom 4415 need remove atom 4423 need remove atom 4425 need remove atom 4426 need remove atom 4427 need remove atom 4435 need remove atom 4437 need remove atom 4438 need remove atom 4439 need remove atom 4447 need remove atom 4449 need remove atom 4450 need remove atom 4451 need remove atom 4459 need remove atom 4461 need remove atom 4462 need remove atom 4463 need remove atom 4471 need remove atom 4473 need remove atom 4474 need remove atom 4475 need remove atom 4483 need remove atom 4485 need remove atom 4486 need remove atom 4487 need remove atom 4495 need remove atom 4497 need remove atom 4498 need remove atom 4499 need remove atom 4507 need remove atom 4509 need remove atom 4510 need remove atom 4511 need remove atom 4519 need remove atom 4521 need remove atom 4522 need remove atom 4523 need remove atom 4531 need remove atom 4533 need remove atom 4534 need remove atom 4535 need remove atom 4543 need remove atom 4545 need remove atom 4546 need remove atom 4547 need remove atom 4555 need remove atom 4557 need remove atom 4558 need remove atom 4559 need remove atom 4567 need remove atom 4569 need remove atom 4570 need remove atom 4571 need remove atom 4969 need remove atom 4972 need remove atom 4981 need remove atom 4984 need remove atom 4993 need remove atom 4996 need remove atom 5005 need remove atom 5008 need remove atom 5017 need remove atom 5020 need remove atom 5029 need remove atom 5032 need remove atom 5041 need remove atom 5044 need remove atom 5053 need remove atom 5056 need remove atom 5065 need remove atom 5068 need remove atom 5077 need remove atom 5080 need remove atom 5089 need remove atom 5092 need remove atom 5101 need remove atom 5104 need remove atom 5113 need remove atom 5116 need remove atom 5125 need remove atom 5128 need remove atom 5137 need remove atom 5140 need remove atom 5149 need remove atom 5152 need remove atom 5161 need remove atom 5164 need remove atom 5173 need remove atom 5176 need remove atom 5185 need remove atom 5188 need remove atom 5197 need remove atom 5200 need remove atom 5209 need remove atom 5212 need remove atom 5221 need remove atom 5224 need remove atom 5233 need remove atom 5236 need remove atom 5245 need remove atom 5248 need remove atom 5257 need remove atom 5260 need remove atom 5269 need remove atom 5272 need remove atom 5281 need remove atom 5284 need remove atom 5293 need remove atom 5296 need remove atom 5305 need remove atom 5308 need remove atom 5317 need remove atom 5320 need remove atom 5329 need remove atom 5332 need remove atom 5341 need remove atom 5344 need remove atom 5353 need remove atom 5356 [I] need removenum=198 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5100341622e-01 1.7314376020e-01 0.0000000000e+00 dub= -5.7784410269e-01 1.7314753981e-01 0.0000000000e+00 duc= 5.5100499166e-01 -1.7535358465e-01 0.0000000000e+00 [I] overall tilt ux= -1.1288475189e+00 3.7796169702e-06 0.0000000000e+00 uy= 1.5754370316e-06 -3.4849734485e-01 0.0000000000e+00 [I] storedr[0]= -1.6381014031e-02 -1.1056562362e-03 0.0000000000e+00 [I] originally 9504 atoms [I] insert 0 atoms [I] now 9504 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 9504 atoms [I] remove 198 atoms [I] now 9306 atoms [I] NP=9306 n=9306 [I] ASSIGN finalcnfile = dipole_2.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.0.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:16:02 2023 CPU time spent: 0.802197 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:19:24 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 28 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=20160 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.033333333333333 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.3333333333e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=8.157959e+01 pxpb=0.000000e+00 pypb=1.243377e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 9747 need remove atom 9749 need remove atom 9750 need remove atom 9759 need remove atom 9761 need remove atom 9762 need remove atom 9771 need remove atom 9773 need remove atom 9774 need remove atom 9783 need remove atom 9785 need remove atom 9786 need remove atom 9792 need remove atom 9794 need remove atom 9795 need remove atom 9797 need remove atom 9798 need remove atom 9800 need remove atom 9804 need remove atom 9806 need remove atom 9807 need remove atom 9809 need remove atom 9810 need remove atom 9812 need remove atom 9816 need remove atom 9818 need remove atom 9819 need remove atom 9821 need remove atom 9822 need remove atom 9824 need remove atom 9828 need remove atom 9830 need remove atom 9831 need remove atom 9833 need remove atom 9834 need remove atom 9836 need remove atom 9840 need remove atom 9842 need remove atom 9843 need remove atom 9845 need remove atom 9846 need remove atom 9848 need remove atom 9852 need remove atom 9854 need remove atom 9855 need remove atom 9857 need remove atom 9858 need remove atom 9860 need remove atom 9864 need remove atom 9866 need remove atom 9867 need remove atom 9869 need remove atom 9870 need remove atom 9872 need remove atom 9876 need remove atom 9878 need remove atom 9879 need remove atom 9881 need remove atom 9882 need remove atom 9884 need remove atom 9888 need remove atom 9890 need remove atom 9891 need remove atom 9893 need remove atom 9894 need remove atom 9896 need remove atom 9900 need remove atom 9902 need remove atom 9903 need remove atom 9905 need remove atom 9906 need remove atom 9908 need remove atom 9912 need remove atom 9914 need remove atom 9915 need remove atom 9917 need remove atom 9918 need remove atom 9920 need remove atom 9924 need remove atom 9926 need remove atom 9927 need remove atom 9929 need remove atom 9930 need remove atom 9932 need remove atom 9936 need remove atom 9938 need remove atom 9939 need remove atom 9941 need remove atom 9942 need remove atom 9944 need remove atom 9948 need remove atom 9950 need remove atom 9951 need remove atom 9953 need remove atom 9954 need remove atom 9956 need remove atom 9960 need remove atom 9962 need remove atom 9963 need remove atom 9965 need remove atom 9966 need remove atom 9968 need remove atom 9972 need remove atom 9974 need remove atom 9975 need remove atom 9977 need remove atom 9978 need remove atom 9980 need remove atom 9984 need remove atom 9986 need remove atom 9987 need remove atom 9989 need remove atom 9990 need remove atom 9992 need remove atom 9996 need remove atom 9998 need remove atom 9999 need remove atom 10001 need remove atom 10002 need remove atom 10004 need remove atom 10008 need remove atom 10010 need remove atom 10011 need remove atom 10013 need remove atom 10014 need remove atom 10016 need remove atom 10020 need remove atom 10022 need remove atom 10023 need remove atom 10025 need remove atom 10026 need remove atom 10028 need remove atom 10032 need remove atom 10034 need remove atom 10035 need remove atom 10037 need remove atom 10038 need remove atom 10040 need remove atom 10044 need remove atom 10046 need remove atom 10047 need remove atom 10049 need remove atom 10050 need remove atom 10052 need remove atom 10056 need remove atom 10058 need remove atom 10059 need remove atom 10061 need remove atom 10062 need remove atom 10064 need remove atom 10068 need remove atom 10070 need remove atom 10071 need remove atom 10073 need remove atom 10074 need remove atom 10076 need remove atom 10080 need remove atom 10082 need remove atom 10083 need remove atom 10085 need remove atom 10086 need remove atom 10088 need remove atom 10092 need remove atom 10094 need remove atom 10095 need remove atom 10097 need remove atom 10098 need remove atom 10100 need remove atom 10104 need remove atom 10106 need remove atom 10107 need remove atom 10109 need remove atom 10110 need remove atom 10112 need remove atom 10116 need remove atom 10118 need remove atom 10119 need remove atom 10121 need remove atom 10122 need remove atom 10124 need remove atom 10128 need remove atom 10130 need remove atom 10131 need remove atom 10133 need remove atom 10134 need remove atom 10136 need remove atom 10140 need remove atom 10142 need remove atom 10143 need remove atom 10145 need remove atom 10146 need remove atom 10148 need remove atom 10152 need remove atom 10154 need remove atom 10155 need remove atom 10157 need remove atom 10158 need remove atom 10160 need remove atom 10164 need remove atom 10166 need remove atom 10167 need remove atom 10169 need remove atom 10170 need remove atom 10172 need remove atom 10176 need remove atom 10178 need remove atom 10179 need remove atom 10181 need remove atom 10182 need remove atom 10184 need remove atom 10188 need remove atom 10190 need remove atom 10191 need remove atom 10193 need remove atom 10194 need remove atom 10196 need remove atom 10200 need remove atom 10202 need remove atom 10203 need remove atom 10205 need remove atom 10206 need remove atom 10208 need remove atom 10212 need remove atom 10214 need remove atom 10215 need remove atom 10217 need remove atom 10218 need remove atom 10220 need remove atom 10224 need remove atom 10226 need remove atom 10227 need remove atom 10229 need remove atom 10230 need remove atom 10232 need remove atom 10236 need remove atom 10238 need remove atom 10239 need remove atom 10241 need remove atom 10242 need remove atom 10244 need remove atom 10248 need remove atom 10250 need remove atom 10251 need remove atom 10253 need remove atom 10254 need remove atom 10256 need remove atom 10260 need remove atom 10262 need remove atom 10263 need remove atom 10265 need remove atom 10266 need remove atom 10268 need remove atom 10272 need remove atom 10274 need remove atom 10275 need remove atom 10277 need remove atom 10278 need remove atom 10280 need remove atom 10284 need remove atom 10286 need remove atom 10287 need remove atom 10289 need remove atom 10290 need remove atom 10292 need remove atom 10296 need remove atom 10298 need remove atom 10299 need remove atom 10301 need remove atom 10302 need remove atom 10304 need remove atom 10308 need remove atom 10310 need remove atom 10311 need remove atom 10313 need remove atom 10314 need remove atom 10316 need remove atom 10320 need remove atom 10322 need remove atom 10323 need remove atom 10325 need remove atom 10326 need remove atom 10328 need remove atom 10332 need remove atom 10334 need remove atom 10335 need remove atom 10337 need remove atom 10338 need remove atom 10340 need remove atom 10344 need remove atom 10346 need remove atom 10347 need remove atom 10349 need remove atom 10350 need remove atom 10352 need remove atom 10356 need remove atom 10358 need remove atom 10359 need remove atom 10361 need remove atom 10362 need remove atom 10364 need remove atom 10368 need remove atom 10370 need remove atom 10371 need remove atom 10373 need remove atom 10374 need remove atom 10376 need remove atom 10380 need remove atom 10382 need remove atom 10383 need remove atom 10385 need remove atom 10386 need remove atom 10388 need remove atom 10392 need remove atom 10394 need remove atom 10395 need remove atom 10397 need remove atom 10398 need remove atom 10400 need remove atom 10404 need remove atom 10406 need remove atom 10407 need remove atom 10409 need remove atom 10410 need remove atom 10412 need remove atom 10416 need remove atom 10418 need remove atom 10424 need remove atom 10428 need remove atom 10430 need remove atom 10436 need remove atom 10440 need remove atom 10442 need remove atom 10448 need remove atom 10452 need remove atom 10454 need remove atom 10460 [I] need removenum=336 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5349833964e-01 1.7228680477e-01 0.0000000000e+00 dub= -5.8059973869e-01 1.7229088283e-01 0.0000000000e+00 duc= 5.5349989251e-01 -1.7455862609e-01 0.0000000000e+00 [I] overall tilt ux= -1.1340980783e+00 4.0780623484e-06 0.0000000000e+00 uy= 1.5528675256e-06 -3.4684543085e-01 0.0000000000e+00 [I] storedr[0]= -1.6004729173e-02 -1.1360526817e-03 0.0000000000e+00 [I] originally 20160 atoms [I] insert 0 atoms [I] now 20160 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 20160 atoms [I] remove 336 atoms [I] now 19824 atoms [I] NP=19824 n=19824 [I] ASSIGN finalcnfile = dipole_2.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.5.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:19:25 2023 CPU time spent: 1.678331 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:24:50 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 18 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 33 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=28512 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.027777777777778 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.7777777778e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=9.789551e+01 pxpb=0.000000e+00 pypb=1.465408e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 13063 need remove atom 13067 need remove atom 13075 need remove atom 13079 need remove atom 13087 need remove atom 13091 need remove atom 13099 need remove atom 13103 need remove atom 13111 need remove atom 13113 need remove atom 13114 need remove atom 13115 need remove atom 13123 need remove atom 13125 need remove atom 13126 need remove atom 13127 need remove atom 13135 need remove atom 13137 need remove atom 13138 need remove atom 13139 need remove atom 13147 need remove atom 13149 need remove atom 13150 need remove atom 13151 need remove atom 13159 need remove atom 13161 need remove atom 13162 need remove atom 13163 need remove atom 13171 need remove atom 13173 need remove atom 13174 need remove atom 13175 need remove atom 13183 need remove atom 13185 need remove atom 13186 need remove atom 13187 need remove atom 13195 need remove atom 13197 need remove atom 13198 need remove atom 13199 need remove atom 13207 need remove atom 13209 need remove atom 13210 need remove atom 13211 need remove atom 13219 need remove atom 13221 need remove atom 13222 need remove atom 13223 need remove atom 13231 need remove atom 13233 need remove atom 13234 need remove atom 13235 need remove atom 13243 need remove atom 13245 need remove atom 13246 need remove atom 13247 need remove atom 13255 need remove atom 13257 need remove atom 13258 need remove atom 13259 need remove atom 13267 need remove atom 13269 need remove atom 13270 need remove atom 13271 need remove atom 13279 need remove atom 13281 need remove atom 13282 need remove atom 13283 need remove atom 13291 need remove atom 13293 need remove atom 13294 need remove atom 13295 need remove atom 13303 need remove atom 13305 need remove atom 13306 need remove atom 13307 need remove atom 13315 need remove atom 13317 need remove atom 13318 need remove atom 13319 need remove atom 13327 need remove atom 13329 need remove atom 13330 need remove atom 13331 need remove atom 13339 need remove atom 13341 need remove atom 13342 need remove atom 13343 need remove atom 13351 need remove atom 13353 need remove atom 13354 need remove atom 13355 need remove atom 13363 need remove atom 13365 need remove atom 13366 need remove atom 13367 need remove atom 13375 need remove atom 13377 need remove atom 13378 need remove atom 13379 need remove atom 13387 need remove atom 13389 need remove atom 13390 need remove atom 13391 need remove atom 13399 need remove atom 13401 need remove atom 13402 need remove atom 13403 need remove atom 13411 need remove atom 13413 need remove atom 13414 need remove atom 13415 need remove atom 13423 need remove atom 13425 need remove atom 13426 need remove atom 13427 need remove atom 13435 need remove atom 13437 need remove atom 13438 need remove atom 13439 need remove atom 13447 need remove atom 13449 need remove atom 13450 need remove atom 13451 need remove atom 13459 need remove atom 13461 need remove atom 13462 need remove atom 13463 need remove atom 13471 need remove atom 13473 need remove atom 13474 need remove atom 13475 need remove atom 13483 need remove atom 13485 need remove atom 13486 need remove atom 13487 need remove atom 13495 need remove atom 13497 need remove atom 13498 need remove atom 13499 need remove atom 13507 need remove atom 13509 need remove atom 13510 need remove atom 13511 need remove atom 13519 need remove atom 13521 need remove atom 13522 need remove atom 13523 need remove atom 13531 need remove atom 13533 need remove atom 13534 need remove atom 13535 need remove atom 13543 need remove atom 13545 need remove atom 13546 need remove atom 13547 need remove atom 13555 need remove atom 13557 need remove atom 13558 need remove atom 13559 need remove atom 13567 need remove atom 13569 need remove atom 13570 need remove atom 13571 need remove atom 13579 need remove atom 13581 need remove atom 13582 need remove atom 13583 need remove atom 13591 need remove atom 13593 need remove atom 13594 need remove atom 13595 need remove atom 13603 need remove atom 13605 need remove atom 13606 need remove atom 13607 need remove atom 13615 need remove atom 13617 need remove atom 13618 need remove atom 13619 need remove atom 13627 need remove atom 13629 need remove atom 13630 need remove atom 13631 need remove atom 13639 need remove atom 13641 need remove atom 13642 need remove atom 13643 need remove atom 13651 need remove atom 13653 need remove atom 13654 need remove atom 13655 need remove atom 13663 need remove atom 13665 need remove atom 13666 need remove atom 13667 need remove atom 13675 need remove atom 13677 need remove atom 13678 need remove atom 13679 need remove atom 13687 need remove atom 13689 need remove atom 13690 need remove atom 13691 need remove atom 13699 need remove atom 13701 need remove atom 13702 need remove atom 13703 need remove atom 13711 need remove atom 13713 need remove atom 13714 need remove atom 13715 need remove atom 13723 need remove atom 13725 need remove atom 13726 need remove atom 13727 need remove atom 13735 need remove atom 13737 need remove atom 13738 need remove atom 13739 need remove atom 13747 need remove atom 13749 need remove atom 13750 need remove atom 13751 need remove atom 13759 need remove atom 13761 need remove atom 13762 need remove atom 13763 need remove atom 13771 need remove atom 13773 need remove atom 13774 need remove atom 13775 need remove atom 13783 need remove atom 13785 need remove atom 13786 need remove atom 13787 need remove atom 13795 need remove atom 13797 need remove atom 13798 need remove atom 13799 need remove atom 13807 need remove atom 13809 need remove atom 13810 need remove atom 13811 need remove atom 13819 need remove atom 13821 need remove atom 13822 need remove atom 13823 need remove atom 13831 need remove atom 13833 need remove atom 13834 need remove atom 13835 need remove atom 13843 need remove atom 13845 need remove atom 13846 need remove atom 13847 need remove atom 13855 need remove atom 13857 need remove atom 13858 need remove atom 13859 need remove atom 13867 need remove atom 13869 need remove atom 13870 need remove atom 13871 need remove atom 14644 need remove atom 14656 need remove atom 14668 need remove atom 14680 need remove atom 14689 need remove atom 14692 need remove atom 14701 need remove atom 14704 need remove atom 14713 need remove atom 14716 need remove atom 14725 need remove atom 14728 need remove atom 14737 need remove atom 14740 need remove atom 14749 need remove atom 14752 need remove atom 14761 need remove atom 14764 need remove atom 14773 need remove atom 14776 need remove atom 14785 need remove atom 14788 need remove atom 14797 need remove atom 14800 need remove atom 14809 need remove atom 14812 need remove atom 14821 need remove atom 14824 need remove atom 14833 need remove atom 14836 need remove atom 14845 need remove atom 14848 need remove atom 14857 need remove atom 14860 need remove atom 14869 need remove atom 14872 need remove atom 14881 need remove atom 14884 need remove atom 14893 need remove atom 14896 need remove atom 14905 need remove atom 14908 need remove atom 14917 need remove atom 14920 need remove atom 14929 need remove atom 14932 need remove atom 14941 need remove atom 14944 need remove atom 14953 need remove atom 14956 need remove atom 14965 need remove atom 14968 need remove atom 14977 need remove atom 14980 need remove atom 14989 need remove atom 14992 need remove atom 15001 need remove atom 15004 need remove atom 15013 need remove atom 15016 need remove atom 15025 need remove atom 15028 need remove atom 15037 need remove atom 15040 need remove atom 15049 need remove atom 15052 need remove atom 15061 need remove atom 15064 need remove atom 15073 need remove atom 15076 need remove atom 15085 need remove atom 15088 need remove atom 15097 need remove atom 15100 need remove atom 15109 need remove atom 15112 need remove atom 15121 need remove atom 15124 need remove atom 15133 need remove atom 15136 need remove atom 15145 need remove atom 15148 need remove atom 15157 need remove atom 15160 need remove atom 15169 need remove atom 15172 need remove atom 15181 need remove atom 15184 need remove atom 15193 need remove atom 15196 need remove atom 15205 need remove atom 15208 need remove atom 15217 need remove atom 15220 need remove atom 15229 need remove atom 15232 need remove atom 15241 need remove atom 15244 need remove atom 15253 need remove atom 15256 need remove atom 15265 need remove atom 15268 need remove atom 15277 need remove atom 15280 need remove atom 15289 need remove atom 15292 need remove atom 15301 need remove atom 15304 need remove atom 15313 need remove atom 15316 need remove atom 15325 need remove atom 15328 need remove atom 15337 need remove atom 15340 need remove atom 15349 need remove atom 15352 need remove atom 15361 need remove atom 15364 need remove atom 15373 need remove atom 15376 need remove atom 15385 need remove atom 15388 need remove atom 15397 need remove atom 15400 need remove atom 15409 need remove atom 15412 need remove atom 15421 need remove atom 15424 need remove atom 15433 need remove atom 15436 need remove atom 15445 need remove atom 15448 [I] need removenum=396 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5100341622e-01 1.7314376020e-01 0.0000000000e+00 dub= -5.7784410269e-01 1.7314753981e-01 0.0000000000e+00 duc= 5.5100499166e-01 -1.7535358465e-01 0.0000000000e+00 [I] overall tilt ux= -1.1288475189e+00 3.7796169700e-06 0.0000000000e+00 uy= 1.5754370339e-06 -3.4849734485e-01 0.0000000000e+00 [I] storedr[0]= -1.5393766617e-02 -1.1047836277e-03 0.0000000000e+00 [I] originally 28512 atoms [I] insert 0 atoms [I] now 28512 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 28512 atoms [I] remove 396 atoms [I] now 28116 atoms [I] NP=28116 n=28116 [I] ASSIGN finalcnfile = dipole_3.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.0.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:24:52 2023 CPU time spent: 2.369495 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:27:32 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 21 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 39 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=49140 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.023809523809524 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.3809523810e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=1.142114e+02 pxpb=0.000000e+00 pypb=1.731846e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 24000 need remove atom 24002 need remove atom 24003 need remove atom 24005 need remove atom 24006 need remove atom 24008 need remove atom 24012 need remove atom 24014 need remove atom 24015 need remove atom 24017 need remove atom 24018 need remove atom 24020 need remove atom 24024 need remove atom 24026 need remove atom 24027 need remove atom 24029 need remove atom 24030 need remove atom 24032 need remove atom 24036 need remove atom 24038 need remove atom 24039 need remove atom 24041 need remove atom 24042 need remove atom 24044 need remove atom 24048 need remove atom 24050 need remove atom 24051 need remove atom 24053 need remove atom 24054 need remove atom 24056 need remove atom 24060 need remove atom 24062 need remove atom 24063 need remove atom 24065 need remove atom 24066 need remove atom 24068 need remove atom 24072 need remove atom 24074 need remove atom 24075 need remove atom 24077 need remove atom 24078 need remove atom 24080 need remove atom 24084 need remove atom 24086 need remove atom 24087 need remove atom 24089 need remove atom 24090 need remove atom 24092 need remove atom 24096 need remove atom 24098 need remove atom 24099 need remove atom 24101 need remove atom 24102 need remove atom 24104 need remove atom 24108 need remove atom 24110 need remove atom 24111 need remove atom 24113 need remove atom 24114 need remove atom 24116 need remove atom 24120 need remove atom 24122 need remove atom 24123 need remove atom 24125 need remove atom 24126 need remove atom 24128 need remove atom 24132 need remove atom 24134 need remove atom 24135 need remove atom 24137 need remove atom 24138 need remove atom 24140 need remove atom 24144 need remove atom 24146 need remove atom 24147 need remove atom 24149 need remove atom 24150 need remove atom 24152 need remove atom 24156 need remove atom 24158 need remove atom 24159 need remove atom 24161 need remove atom 24162 need remove atom 24164 need remove atom 24168 need remove atom 24170 need remove atom 24171 need remove atom 24173 need remove atom 24174 need remove atom 24176 need remove atom 24180 need remove atom 24182 need remove atom 24183 need remove atom 24185 need remove atom 24186 need remove atom 24188 need remove atom 24192 need remove atom 24194 need remove atom 24195 need remove atom 24197 need remove atom 24198 need remove atom 24200 need remove atom 24204 need remove atom 24206 need remove atom 24207 need remove atom 24209 need remove atom 24210 need remove atom 24212 need remove atom 24216 need remove atom 24218 need remove atom 24219 need remove atom 24221 need remove atom 24222 need remove atom 24224 need remove atom 24228 need remove atom 24230 need remove atom 24231 need remove atom 24233 need remove atom 24234 need remove atom 24236 need remove atom 24240 need remove atom 24242 need remove atom 24243 need remove atom 24245 need remove atom 24246 need remove atom 24248 need remove atom 24252 need remove atom 24254 need remove atom 24255 need remove atom 24257 need remove atom 24258 need remove atom 24260 need remove atom 24264 need remove atom 24266 need remove atom 24267 need remove atom 24269 need remove atom 24270 need remove atom 24272 need remove atom 24276 need remove atom 24278 need remove atom 24279 need remove atom 24281 need remove atom 24282 need remove atom 24284 need remove atom 24288 need remove atom 24290 need remove atom 24291 need remove atom 24293 need remove atom 24294 need remove atom 24296 need remove atom 24300 need remove atom 24302 need remove atom 24303 need remove atom 24305 need remove atom 24306 need remove atom 24308 need remove atom 24312 need remove atom 24314 need remove atom 24315 need remove atom 24317 need remove atom 24318 need remove atom 24320 need remove atom 24324 need remove atom 24326 need remove atom 24327 need remove atom 24329 need remove atom 24330 need remove atom 24332 need remove atom 24336 need remove atom 24338 need remove atom 24339 need remove atom 24341 need remove atom 24342 need remove atom 24344 need remove atom 24348 need remove atom 24350 need remove atom 24351 need remove atom 24353 need remove atom 24354 need remove atom 24356 need remove atom 24360 need remove atom 24362 need remove atom 24363 need remove atom 24365 need remove atom 24366 need remove atom 24368 need remove atom 24372 need remove atom 24374 need remove atom 24375 need remove atom 24377 need remove atom 24378 need remove atom 24380 need remove atom 24384 need remove atom 24386 need remove atom 24387 need remove atom 24389 need remove atom 24390 need remove atom 24392 need remove atom 24396 need remove atom 24398 need remove atom 24399 need remove atom 24401 need remove atom 24402 need remove atom 24404 need remove atom 24408 need remove atom 24410 need remove atom 24411 need remove atom 24413 need remove atom 24414 need remove atom 24416 need remove atom 24420 need remove atom 24422 need remove atom 24423 need remove atom 24425 need remove atom 24426 need remove atom 24428 need remove atom 24432 need remove atom 24434 need remove atom 24435 need remove atom 24437 need remove atom 24438 need remove atom 24440 need remove atom 24444 need remove atom 24446 need remove atom 24447 need remove atom 24449 need remove atom 24450 need remove atom 24452 need remove atom 24456 need remove atom 24458 need remove atom 24459 need remove atom 24461 need remove atom 24462 need remove atom 24464 need remove atom 24468 need remove atom 24470 need remove atom 24471 need remove atom 24473 need remove atom 24474 need remove atom 24476 need remove atom 24480 need remove atom 24482 need remove atom 24483 need remove atom 24485 need remove atom 24486 need remove atom 24488 need remove atom 24492 need remove atom 24494 need remove atom 24495 need remove atom 24497 need remove atom 24498 need remove atom 24500 need remove atom 24504 need remove atom 24506 need remove atom 24507 need remove atom 24509 need remove atom 24510 need remove atom 24512 need remove atom 24516 need remove atom 24518 need remove atom 24519 need remove atom 24521 need remove atom 24522 need remove atom 24524 need remove atom 24528 need remove atom 24530 need remove atom 24531 need remove atom 24533 need remove atom 24534 need remove atom 24536 need remove atom 24540 need remove atom 24542 need remove atom 24543 need remove atom 24545 need remove atom 24546 need remove atom 24548 need remove atom 24552 need remove atom 24554 need remove atom 24555 need remove atom 24557 need remove atom 24558 need remove atom 24560 need remove atom 24564 need remove atom 24566 need remove atom 24567 need remove atom 24569 need remove atom 24570 need remove atom 24572 need remove atom 24576 need remove atom 24578 need remove atom 24579 need remove atom 24581 need remove atom 24582 need remove atom 24584 need remove atom 24588 need remove atom 24590 need remove atom 24591 need remove atom 24593 need remove atom 24594 need remove atom 24596 need remove atom 24600 need remove atom 24602 need remove atom 24603 need remove atom 24605 need remove atom 24606 need remove atom 24608 need remove atom 24612 need remove atom 24614 need remove atom 24615 need remove atom 24617 need remove atom 24618 need remove atom 24620 need remove atom 24624 need remove atom 24626 need remove atom 24627 need remove atom 24629 need remove atom 24630 need remove atom 24632 need remove atom 24636 need remove atom 24638 need remove atom 24639 need remove atom 24641 need remove atom 24642 need remove atom 24644 need remove atom 24648 need remove atom 24650 need remove atom 24651 need remove atom 24653 need remove atom 24654 need remove atom 24656 need remove atom 24660 need remove atom 24662 need remove atom 24663 need remove atom 24665 need remove atom 24666 need remove atom 24668 need remove atom 24672 need remove atom 24674 need remove atom 24675 need remove atom 24677 need remove atom 24678 need remove atom 24680 need remove atom 24684 need remove atom 24686 need remove atom 24687 need remove atom 24689 need remove atom 24690 need remove atom 24692 need remove atom 24696 need remove atom 24698 need remove atom 24699 need remove atom 24701 need remove atom 24702 need remove atom 24704 need remove atom 24708 need remove atom 24710 need remove atom 24711 need remove atom 24713 need remove atom 24714 need remove atom 24716 need remove atom 24720 need remove atom 24722 need remove atom 24723 need remove atom 24725 need remove atom 24726 need remove atom 24728 need remove atom 24732 need remove atom 24734 need remove atom 24735 need remove atom 24737 need remove atom 24738 need remove atom 24740 need remove atom 24744 need remove atom 24746 need remove atom 24747 need remove atom 24749 need remove atom 24750 need remove atom 24752 need remove atom 24756 need remove atom 24758 need remove atom 24759 need remove atom 24761 need remove atom 24762 need remove atom 24764 need remove atom 24768 need remove atom 24770 need remove atom 24771 need remove atom 24773 need remove atom 24774 need remove atom 24776 need remove atom 24780 need remove atom 24782 need remove atom 24783 need remove atom 24785 need remove atom 24786 need remove atom 24788 need remove atom 24792 need remove atom 24794 need remove atom 24795 need remove atom 24797 need remove atom 24798 need remove atom 24800 need remove atom 24804 need remove atom 24806 need remove atom 24807 need remove atom 24809 need remove atom 24810 need remove atom 24812 need remove atom 24816 need remove atom 24818 need remove atom 24819 need remove atom 24821 need remove atom 24822 need remove atom 24824 need remove atom 24828 need remove atom 24830 need remove atom 24831 need remove atom 24833 need remove atom 24834 need remove atom 24836 need remove atom 24840 need remove atom 24842 need remove atom 24843 need remove atom 24845 need remove atom 24846 need remove atom 24848 need remove atom 24852 need remove atom 24854 need remove atom 24855 need remove atom 24857 need remove atom 24858 need remove atom 24860 need remove atom 24864 need remove atom 24866 need remove atom 24867 need remove atom 24869 need remove atom 24870 need remove atom 24872 need remove atom 24876 need remove atom 24878 need remove atom 24879 need remove atom 24881 need remove atom 24882 need remove atom 24884 need remove atom 24888 need remove atom 24890 need remove atom 24891 need remove atom 24893 need remove atom 24894 need remove atom 24896 need remove atom 24900 need remove atom 24902 need remove atom 24903 need remove atom 24905 need remove atom 24906 need remove atom 24908 need remove atom 24912 need remove atom 24914 need remove atom 24915 need remove atom 24917 need remove atom 24918 need remove atom 24920 need remove atom 24924 need remove atom 24926 need remove atom 24927 need remove atom 24929 need remove atom 24930 need remove atom 24932 need remove atom 24936 need remove atom 24938 need remove atom 24939 need remove atom 24941 need remove atom 24942 need remove atom 24944 need remove atom 24948 need remove atom 24950 need remove atom 24951 need remove atom 24953 need remove atom 24954 need remove atom 24956 need remove atom 24960 need remove atom 24962 need remove atom 24963 need remove atom 24965 need remove atom 24966 need remove atom 24968 need remove atom 24972 need remove atom 24974 need remove atom 24975 need remove atom 24977 need remove atom 24978 need remove atom 24980 need remove atom 24984 need remove atom 24986 need remove atom 24987 need remove atom 24989 need remove atom 24990 need remove atom 24992 need remove atom 24996 need remove atom 24998 need remove atom 24999 need remove atom 25001 need remove atom 25002 need remove atom 25004 need remove atom 25008 need remove atom 25010 need remove atom 25011 need remove atom 25013 need remove atom 25014 need remove atom 25016 need remove atom 25020 need remove atom 25022 need remove atom 25023 need remove atom 25025 need remove atom 25026 need remove atom 25028 need remove atom 25032 need remove atom 25034 need remove atom 25035 need remove atom 25037 need remove atom 25038 need remove atom 25040 need remove atom 25044 need remove atom 25046 need remove atom 25047 need remove atom 25049 need remove atom 25050 need remove atom 25052 need remove atom 25056 need remove atom 25058 need remove atom 25059 need remove atom 25061 need remove atom 25062 need remove atom 25064 need remove atom 25068 need remove atom 25070 need remove atom 25071 need remove atom 25073 need remove atom 25074 need remove atom 25076 need remove atom 25080 need remove atom 25082 need remove atom 25083 need remove atom 25085 need remove atom 25086 need remove atom 25088 need remove atom 25092 need remove atom 25094 need remove atom 25095 need remove atom 25097 need remove atom 25098 need remove atom 25100 need remove atom 25104 need remove atom 25106 need remove atom 25107 need remove atom 25109 need remove atom 25110 need remove atom 25112 need remove atom 25116 need remove atom 25118 need remove atom 25119 need remove atom 25121 need remove atom 25122 need remove atom 25124 need remove atom 25128 need remove atom 25130 need remove atom 25131 need remove atom 25133 need remove atom 25134 need remove atom 25136 need remove atom 25140 need remove atom 25142 need remove atom 25148 need remove atom 25152 need remove atom 25154 need remove atom 25160 need remove atom 25164 need remove atom 25166 need remove atom 25172 need remove atom 25176 need remove atom 25178 need remove atom 25184 need remove atom 25188 need remove atom 25190 need remove atom 25196 [I] need removenum=585 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5279479472e-01 1.7253016330e-01 0.0000000000e+00 dub= -5.7982422003e-01 1.7253415830e-01 0.0000000000e+00 duc= 5.5279635406e-01 -1.7478440129e-01 0.0000000000e+00 [I] overall tilt ux= -1.1326190147e+00 3.9949973505e-06 0.0000000000e+00 uy= 1.5593412009e-06 -3.4731456459e-01 0.0000000000e+00 [I] storedr[0]= -1.5250745320e-02 -1.1266738832e-03 0.0000000000e+00 [I] originally 49140 atoms [I] insert 0 atoms [I] now 49140 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 49140 atoms [I] remove 585 atoms [I] now 48555 atoms [I] NP=48555 n=48555 [I] ASSIGN finalcnfile = dipole_3.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.5.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:27:37 2023 CPU time spent: 4.129583 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:31:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 24 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 44 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=63360 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.020833333333333 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.0833333333e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=1.305273e+02 pxpb=0.000000e+00 pypb=1.953877e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 29707 need remove atom 29711 need remove atom 29719 need remove atom 29723 need remove atom 29731 need remove atom 29735 need remove atom 29743 need remove atom 29747 need remove atom 29755 need remove atom 29759 need remove atom 29767 need remove atom 29769 need remove atom 29770 need remove atom 29771 need remove atom 29779 need remove atom 29781 need remove atom 29782 need remove atom 29783 need remove atom 29791 need remove atom 29793 need remove atom 29794 need remove atom 29795 need remove atom 29803 need remove atom 29805 need remove atom 29806 need remove atom 29807 need remove atom 29815 need remove atom 29817 need remove atom 29818 need remove atom 29819 need remove atom 29827 need remove atom 29829 need remove atom 29830 need remove atom 29831 need remove atom 29839 need remove atom 29841 need remove atom 29842 need remove atom 29843 need remove atom 29851 need remove atom 29853 need remove atom 29854 need remove atom 29855 need remove atom 29863 need remove atom 29865 need remove atom 29866 need remove atom 29867 need remove atom 29875 need remove atom 29877 need remove atom 29878 need remove atom 29879 need remove atom 29887 need remove atom 29889 need remove atom 29890 need remove atom 29891 need remove atom 29899 need remove atom 29901 need remove atom 29902 need remove atom 29903 need remove atom 29911 need remove atom 29913 need remove atom 29914 need remove atom 29915 need remove atom 29923 need remove atom 29925 need remove atom 29926 need remove atom 29927 need remove atom 29935 need remove atom 29937 need remove atom 29938 need remove atom 29939 need remove atom 29947 need remove atom 29949 need remove atom 29950 need remove atom 29951 need remove atom 29959 need remove atom 29961 need remove atom 29962 need remove atom 29963 need remove atom 29971 need remove atom 29973 need remove atom 29974 need remove atom 29975 need remove atom 29983 need remove atom 29985 need remove atom 29986 need remove atom 29987 need remove atom 29995 need remove atom 29997 need remove atom 29998 need remove atom 29999 need remove atom 30007 need remove atom 30009 need remove atom 30010 need remove atom 30011 need remove atom 30019 need remove atom 30021 need remove atom 30022 need remove atom 30023 need remove atom 30031 need remove atom 30033 need remove atom 30034 need remove atom 30035 need remove atom 30043 need remove atom 30045 need remove atom 30046 need remove atom 30047 need remove atom 30055 need remove atom 30057 need remove atom 30058 need remove atom 30059 need remove atom 30067 need remove atom 30069 need remove atom 30070 need remove atom 30071 need remove atom 30079 need remove atom 30081 need remove atom 30082 need remove atom 30083 need remove atom 30091 need remove atom 30093 need remove atom 30094 need remove atom 30095 need remove atom 30103 need remove atom 30105 need remove atom 30106 need remove atom 30107 need remove atom 30115 need remove atom 30117 need remove atom 30118 need remove atom 30119 need remove atom 30127 need remove atom 30129 need remove atom 30130 need remove atom 30131 need remove atom 30139 need remove atom 30141 need remove atom 30142 need remove atom 30143 need remove atom 30151 need remove atom 30153 need remove atom 30154 need remove atom 30155 need remove atom 30163 need remove atom 30165 need remove atom 30166 need remove atom 30167 need remove atom 30175 need remove atom 30177 need remove atom 30178 need remove atom 30179 need remove atom 30187 need remove atom 30189 need remove atom 30190 need remove atom 30191 need remove atom 30199 need remove atom 30201 need remove atom 30202 need remove atom 30203 need remove atom 30211 need remove atom 30213 need remove atom 30214 need remove atom 30215 need remove atom 30223 need remove atom 30225 need remove atom 30226 need remove atom 30227 need remove atom 30235 need remove atom 30237 need remove atom 30238 need remove atom 30239 need remove atom 30247 need remove atom 30249 need remove atom 30250 need remove atom 30251 need remove atom 30259 need remove atom 30261 need remove atom 30262 need remove atom 30263 need remove atom 30271 need remove atom 30273 need remove atom 30274 need remove atom 30275 need remove atom 30283 need remove atom 30285 need remove atom 30286 need remove atom 30287 need remove atom 30295 need remove atom 30297 need remove atom 30298 need remove atom 30299 need remove atom 30307 need remove atom 30309 need remove atom 30310 need remove atom 30311 need remove atom 30319 need remove atom 30321 need remove atom 30322 need remove atom 30323 need remove atom 30331 need remove atom 30333 need remove atom 30334 need remove atom 30335 need remove atom 30343 need remove atom 30345 need remove atom 30346 need remove atom 30347 need remove atom 30355 need remove atom 30357 need remove atom 30358 need remove atom 30359 need remove atom 30367 need remove atom 30369 need remove atom 30370 need remove atom 30371 need remove atom 30379 need remove atom 30381 need remove atom 30382 need remove atom 30383 need remove atom 30391 need remove atom 30393 need remove atom 30394 need remove atom 30395 need remove atom 30403 need remove atom 30405 need remove atom 30406 need remove atom 30407 need remove atom 30415 need remove atom 30417 need remove atom 30418 need remove atom 30419 need remove atom 30427 need remove atom 30429 need remove atom 30430 need remove atom 30431 need remove atom 30439 need remove atom 30441 need remove atom 30442 need remove atom 30443 need remove atom 30451 need remove atom 30453 need remove atom 30454 need remove atom 30455 need remove atom 30463 need remove atom 30465 need remove atom 30466 need remove atom 30467 need remove atom 30475 need remove atom 30477 need remove atom 30478 need remove atom 30479 need remove atom 30487 need remove atom 30489 need remove atom 30490 need remove atom 30491 need remove atom 30499 need remove atom 30501 need remove atom 30502 need remove atom 30503 need remove atom 30511 need remove atom 30513 need remove atom 30514 need remove atom 30515 need remove atom 30523 need remove atom 30525 need remove atom 30526 need remove atom 30527 need remove atom 30535 need remove atom 30537 need remove atom 30538 need remove atom 30539 need remove atom 30547 need remove atom 30549 need remove atom 30550 need remove atom 30551 need remove atom 30559 need remove atom 30561 need remove atom 30562 need remove atom 30563 need remove atom 30571 need remove atom 30573 need remove atom 30574 need remove atom 30575 need remove atom 30583 need remove atom 30585 need remove atom 30586 need remove atom 30587 need remove atom 30595 need remove atom 30597 need remove atom 30598 need remove atom 30599 need remove atom 30607 need remove atom 30609 need remove atom 30610 need remove atom 30611 need remove atom 30619 need remove atom 30621 need remove atom 30622 need remove atom 30623 need remove atom 30631 need remove atom 30633 need remove atom 30634 need remove atom 30635 need remove atom 30643 need remove atom 30645 need remove atom 30646 need remove atom 30647 need remove atom 30655 need remove atom 30657 need remove atom 30658 need remove atom 30659 need remove atom 30667 need remove atom 30669 need remove atom 30670 need remove atom 30671 need remove atom 30679 need remove atom 30681 need remove atom 30682 need remove atom 30683 need remove atom 30691 need remove atom 30693 need remove atom 30694 need remove atom 30695 need remove atom 30703 need remove atom 30705 need remove atom 30706 need remove atom 30707 need remove atom 30715 need remove atom 30717 need remove atom 30718 need remove atom 30719 need remove atom 30727 need remove atom 30729 need remove atom 30730 need remove atom 30731 need remove atom 30739 need remove atom 30741 need remove atom 30742 need remove atom 30743 need remove atom 30751 need remove atom 30753 need remove atom 30754 need remove atom 30755 need remove atom 30763 need remove atom 30765 need remove atom 30766 need remove atom 30767 need remove atom 30775 need remove atom 30777 need remove atom 30778 need remove atom 30779 need remove atom 30787 need remove atom 30789 need remove atom 30790 need remove atom 30791 need remove atom 30799 need remove atom 30801 need remove atom 30802 need remove atom 30803 need remove atom 30811 need remove atom 30813 need remove atom 30814 need remove atom 30815 need remove atom 30823 need remove atom 30825 need remove atom 30826 need remove atom 30827 need remove atom 30835 need remove atom 30837 need remove atom 30838 need remove atom 30839 need remove atom 30847 need remove atom 30849 need remove atom 30850 need remove atom 30851 need remove atom 30859 need remove atom 30861 need remove atom 30862 need remove atom 30863 need remove atom 30871 need remove atom 30873 need remove atom 30874 need remove atom 30875 need remove atom 30883 need remove atom 30885 need remove atom 30886 need remove atom 30887 need remove atom 30895 need remove atom 30897 need remove atom 30898 need remove atom 30899 need remove atom 30907 need remove atom 30909 need remove atom 30910 need remove atom 30911 need remove atom 30919 need remove atom 30921 need remove atom 30922 need remove atom 30923 need remove atom 30931 need remove atom 30933 need remove atom 30934 need remove atom 30935 need remove atom 30943 need remove atom 30945 need remove atom 30946 need remove atom 30947 need remove atom 30955 need remove atom 30957 need remove atom 30958 need remove atom 30959 need remove atom 30967 need remove atom 30969 need remove atom 30970 need remove atom 30971 need remove atom 30979 need remove atom 30981 need remove atom 30982 need remove atom 30983 need remove atom 30991 need remove atom 30993 need remove atom 30994 need remove atom 30995 need remove atom 31003 need remove atom 31005 need remove atom 31006 need remove atom 31007 need remove atom 31015 need remove atom 31017 need remove atom 31018 need remove atom 31019 need remove atom 31029 need remove atom 31030 need remove atom 31041 need remove atom 31042 need remove atom 31053 need remove atom 31054 need remove atom 31065 need remove atom 31066 need remove atom 31077 need remove atom 31078 need remove atom 32344 need remove atom 32356 need remove atom 32368 need remove atom 32380 need remove atom 32392 need remove atom 32401 need remove atom 32404 need remove atom 32413 need remove atom 32416 need remove atom 32425 need remove atom 32428 need remove atom 32437 need remove atom 32440 need remove atom 32449 need remove atom 32452 need remove atom 32461 need remove atom 32464 need remove atom 32473 need remove atom 32476 need remove atom 32485 need remove atom 32488 need remove atom 32497 need remove atom 32500 need remove atom 32509 need remove atom 32512 need remove atom 32521 need remove atom 32524 need remove atom 32533 need remove atom 32536 need remove atom 32545 need remove atom 32548 need remove atom 32557 need remove atom 32560 need remove atom 32569 need remove atom 32572 need remove atom 32581 need remove atom 32584 need remove atom 32593 need remove atom 32596 need remove atom 32605 need remove atom 32608 need remove atom 32617 need remove atom 32620 need remove atom 32629 need remove atom 32632 need remove atom 32641 need remove atom 32644 need remove atom 32653 need remove atom 32656 need remove atom 32665 need remove atom 32668 need remove atom 32677 need remove atom 32680 need remove atom 32689 need remove atom 32692 need remove atom 32701 need remove atom 32704 need remove atom 32713 need remove atom 32716 need remove atom 32725 need remove atom 32728 need remove atom 32737 need remove atom 32740 need remove atom 32749 need remove atom 32752 need remove atom 32761 need remove atom 32764 need remove atom 32773 need remove atom 32776 need remove atom 32785 need remove atom 32788 need remove atom 32797 need remove atom 32800 need remove atom 32809 need remove atom 32812 need remove atom 32821 need remove atom 32824 need remove atom 32833 need remove atom 32836 need remove atom 32845 need remove atom 32848 need remove atom 32857 need remove atom 32860 need remove atom 32869 need remove atom 32872 need remove atom 32881 need remove atom 32884 need remove atom 32893 need remove atom 32896 need remove atom 32905 need remove atom 32908 need remove atom 32917 need remove atom 32920 need remove atom 32929 need remove atom 32932 need remove atom 32941 need remove atom 32944 need remove atom 32953 need remove atom 32956 need remove atom 32965 need remove atom 32968 need remove atom 32977 need remove atom 32980 need remove atom 32989 need remove atom 32992 need remove atom 33001 need remove atom 33004 need remove atom 33013 need remove atom 33016 need remove atom 33025 need remove atom 33028 need remove atom 33037 need remove atom 33040 need remove atom 33049 need remove atom 33052 need remove atom 33061 need remove atom 33064 need remove atom 33073 need remove atom 33076 need remove atom 33085 need remove atom 33088 need remove atom 33097 need remove atom 33100 need remove atom 33109 need remove atom 33112 need remove atom 33121 need remove atom 33124 need remove atom 33133 need remove atom 33136 need remove atom 33145 need remove atom 33148 need remove atom 33157 need remove atom 33160 need remove atom 33169 need remove atom 33172 need remove atom 33181 need remove atom 33184 need remove atom 33193 need remove atom 33196 need remove atom 33205 need remove atom 33208 need remove atom 33217 need remove atom 33220 need remove atom 33229 need remove atom 33232 need remove atom 33241 need remove atom 33244 need remove atom 33253 need remove atom 33256 need remove atom 33265 need remove atom 33268 need remove atom 33277 need remove atom 33280 need remove atom 33289 need remove atom 33292 need remove atom 33301 need remove atom 33304 need remove atom 33313 need remove atom 33316 need remove atom 33325 need remove atom 33328 need remove atom 33337 need remove atom 33340 need remove atom 33349 need remove atom 33352 need remove atom 33361 need remove atom 33364 need remove atom 33373 need remove atom 33376 need remove atom 33385 need remove atom 33388 need remove atom 33397 need remove atom 33400 need remove atom 33409 need remove atom 33412 need remove atom 33421 need remove atom 33424 need remove atom 33433 need remove atom 33436 need remove atom 33445 need remove atom 33448 need remove atom 33457 need remove atom 33460 need remove atom 33469 need remove atom 33472 need remove atom 33481 need remove atom 33484 need remove atom 33493 need remove atom 33496 need remove atom 33505 need remove atom 33508 need remove atom 33517 need remove atom 33520 need remove atom 33529 need remove atom 33532 need remove atom 33541 need remove atom 33544 need remove atom 33553 need remove atom 33556 need remove atom 33565 need remove atom 33568 need remove atom 33577 need remove atom 33580 need remove atom 33589 need remove atom 33592 need remove atom 33601 need remove atom 33604 need remove atom 33613 need remove atom 33616 need remove atom 33625 need remove atom 33628 need remove atom 33637 need remove atom 33640 need remove atom 33649 need remove atom 33652 need remove atom 33661 need remove atom 33673 need remove atom 33685 need remove atom 33697 need remove atom 33709 [I] need removenum=660 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5100341622e-01 1.7314376020e-01 0.0000000000e+00 dub= -5.7784410269e-01 1.7314753981e-01 0.0000000000e+00 duc= 5.5100499166e-01 -1.7535358465e-01 0.0000000000e+00 [I] overall tilt ux= -1.1288475189e+00 3.7796169698e-06 0.0000000000e+00 uy= 1.5754370316e-06 -3.4849734485e-01 0.0000000000e+00 [I] storedr[0]= -1.4900181373e-02 -1.1043451249e-03 0.0000000000e+00 [I] originally 63360 atoms [I] insert 0 atoms [I] now 63360 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 63360 atoms [I] remove 660 atoms [I] now 62700 atoms [I] NP=62700 n=62700 [I] ASSIGN finalcnfile = dipole_4.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.0.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:31:21 2023 CPU time spent: 5.322382 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:34:09 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 26 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 48 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=89856 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.019230769230769 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.9230769231e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=1.414046e+02 pxpb=0.000000e+00 pypb=2.131503e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 42341 need remove atom 42343 need remove atom 42347 need remove atom 42353 need remove atom 42355 need remove atom 42359 need remove atom 42365 need remove atom 42367 need remove atom 42371 need remove atom 42377 need remove atom 42379 need remove atom 42383 need remove atom 42389 need remove atom 42391 need remove atom 42395 need remove atom 42401 need remove atom 42403 need remove atom 42407 need remove atom 42410 need remove atom 42413 need remove atom 42415 need remove atom 42417 need remove atom 42418 need remove atom 42419 need remove atom 42422 need remove atom 42425 need remove atom 42427 need remove atom 42429 need remove atom 42430 need remove atom 42431 need remove atom 42434 need remove atom 42437 need remove atom 42439 need remove atom 42441 need remove atom 42442 need remove atom 42443 need remove atom 42446 need remove atom 42449 need remove atom 42451 need remove atom 42453 need remove atom 42454 need remove atom 42455 need remove atom 42458 need remove atom 42461 need remove atom 42463 need remove atom 42465 need remove atom 42466 need remove atom 42467 need remove atom 42470 need remove atom 42473 need remove atom 42475 need remove atom 42477 need remove atom 42478 need remove atom 42479 need remove atom 42482 need remove atom 42485 need remove atom 42487 need remove atom 42489 need remove atom 42490 need remove atom 42491 need remove atom 42494 need remove atom 42497 need remove atom 42499 need remove atom 42501 need remove atom 42502 need remove atom 42503 need remove atom 42506 need remove atom 42509 need remove atom 42511 need remove atom 42513 need remove atom 42514 need remove atom 42515 need remove atom 42518 need remove atom 42521 need remove atom 42523 need remove atom 42525 need remove atom 42526 need remove atom 42527 need remove atom 42530 need remove atom 42533 need remove atom 42535 need remove atom 42537 need remove atom 42538 need remove atom 42539 need remove atom 42542 need remove atom 42545 need remove atom 42547 need remove atom 42549 need remove atom 42550 need remove atom 42551 need remove atom 42554 need remove atom 42557 need remove atom 42559 need remove atom 42561 need remove atom 42562 need remove atom 42563 need remove atom 42566 need remove atom 42569 need remove atom 42571 need remove atom 42573 need remove atom 42574 need remove atom 42575 need remove atom 42578 need remove atom 42581 need remove atom 42583 need remove atom 42585 need remove atom 42586 need remove atom 42587 need remove atom 42590 need remove atom 42593 need remove atom 42595 need remove atom 42597 need remove atom 42598 need remove atom 42599 need remove atom 42602 need remove atom 42605 need remove atom 42607 need remove atom 42609 need remove atom 42610 need remove atom 42611 need remove atom 42614 need remove atom 42617 need remove atom 42619 need remove atom 42621 need remove atom 42622 need remove atom 42623 need remove atom 42626 need remove atom 42629 need remove atom 42631 need remove atom 42633 need remove atom 42634 need remove atom 42635 need remove atom 42638 need remove atom 42641 need remove atom 42643 need remove atom 42645 need remove atom 42646 need remove atom 42647 need remove atom 42650 need remove atom 42653 need remove atom 42655 need remove atom 42657 need remove atom 42658 need remove atom 42659 need remove atom 42662 need remove atom 42665 need remove atom 42667 need remove atom 42669 need remove atom 42670 need remove atom 42671 need remove atom 42674 need remove atom 42677 need remove atom 42679 need remove atom 42681 need remove atom 42682 need remove atom 42683 need remove atom 42686 need remove atom 42689 need remove atom 42691 need remove atom 42693 need remove atom 42694 need remove atom 42695 need remove atom 42698 need remove atom 42701 need remove atom 42703 need remove atom 42705 need remove atom 42706 need remove atom 42707 need remove atom 42710 need remove atom 42713 need remove atom 42715 need remove atom 42717 need remove atom 42718 need remove atom 42719 need remove atom 42722 need remove atom 42725 need remove atom 42727 need remove atom 42729 need remove atom 42730 need remove atom 42731 need remove atom 42734 need remove atom 42737 need remove atom 42739 need remove atom 42741 need remove atom 42742 need remove atom 42743 need remove atom 42746 need remove atom 42749 need remove atom 42751 need remove atom 42753 need remove atom 42754 need remove atom 42755 need remove atom 42758 need remove atom 42761 need remove atom 42763 need remove atom 42765 need remove atom 42766 need remove atom 42767 need remove atom 42770 need remove atom 42773 need remove atom 42775 need remove atom 42777 need remove atom 42778 need remove atom 42779 need remove atom 42782 need remove atom 42785 need remove atom 42787 need remove atom 42789 need remove atom 42790 need remove atom 42791 need remove atom 42794 need remove atom 42797 need remove atom 42799 need remove atom 42801 need remove atom 42802 need remove atom 42803 need remove atom 42806 need remove atom 42809 need remove atom 42811 need remove atom 42813 need remove atom 42814 need remove atom 42815 need remove atom 42818 need remove atom 42821 need remove atom 42823 need remove atom 42825 need remove atom 42826 need remove atom 42827 need remove atom 42830 need remove atom 42833 need remove atom 42835 need remove atom 42837 need remove atom 42838 need remove atom 42839 need remove atom 42842 need remove atom 42845 need remove atom 42847 need remove atom 42849 need remove atom 42850 need remove atom 42851 need remove atom 42854 need remove atom 42857 need remove atom 42859 need remove atom 42861 need remove atom 42862 need remove atom 42863 need remove atom 42866 need remove atom 42869 need remove atom 42871 need remove atom 42873 need remove atom 42874 need remove atom 42875 need remove atom 42878 need remove atom 42881 need remove atom 42883 need remove atom 42885 need remove atom 42886 need remove atom 42887 need remove atom 42890 need remove atom 42893 need remove atom 42895 need remove atom 42897 need remove atom 42898 need remove atom 42899 need remove atom 42902 need remove atom 42905 need remove atom 42907 need remove atom 42909 need remove atom 42910 need remove atom 42911 need remove atom 42914 need remove atom 42917 need remove atom 42919 need remove atom 42921 need remove atom 42922 need remove atom 42923 need remove atom 42926 need remove atom 42929 need remove atom 42931 need remove atom 42933 need remove atom 42934 need remove atom 42935 need remove atom 42938 need remove atom 42941 need remove atom 42943 need remove atom 42945 need remove atom 42946 need remove atom 42947 need remove atom 42950 need remove atom 42953 need remove atom 42955 need remove atom 42957 need remove atom 42958 need remove atom 42959 need remove atom 42962 need remove atom 42965 need remove atom 42967 need remove atom 42969 need remove atom 42970 need remove atom 42971 need remove atom 42974 need remove atom 42977 need remove atom 42979 need remove atom 42981 need remove atom 42982 need remove atom 42983 need remove atom 42986 need remove atom 42989 need remove atom 42991 need remove atom 42993 need remove atom 42994 need remove atom 42995 need remove atom 42998 need remove atom 43001 need remove atom 43003 need remove atom 43005 need remove atom 43006 need remove atom 43007 need remove atom 43010 need remove atom 43013 need remove atom 43015 need remove atom 43017 need remove atom 43018 need remove atom 43019 need remove atom 43022 need remove atom 43025 need remove atom 43027 need remove atom 43029 need remove atom 43030 need remove atom 43031 need remove atom 43034 need remove atom 43037 need remove atom 43039 need remove atom 43041 need remove atom 43042 need remove atom 43043 need remove atom 43046 need remove atom 43049 need remove atom 43051 need remove atom 43053 need remove atom 43054 need remove atom 43055 need remove atom 43058 need remove atom 43061 need remove atom 43063 need remove atom 43065 need remove atom 43066 need remove atom 43067 need remove atom 43070 need remove atom 43073 need remove atom 43075 need remove atom 43077 need remove atom 43078 need remove atom 43079 need remove atom 43082 need remove atom 43085 need remove atom 43087 need remove atom 43089 need remove atom 43090 need remove atom 43091 need remove atom 43094 need remove atom 43097 need remove atom 43099 need remove atom 43101 need remove atom 43102 need remove atom 43103 need remove atom 43106 need remove atom 43109 need remove atom 43111 need remove atom 43113 need remove atom 43114 need remove atom 43115 need remove atom 43118 need remove atom 43121 need remove atom 43123 need remove atom 43125 need remove atom 43126 need remove atom 43127 need remove atom 43130 need remove atom 43133 need remove atom 43135 need remove atom 43137 need remove atom 43138 need remove atom 43139 need remove atom 43142 need remove atom 43145 need remove atom 43147 need remove atom 43149 need remove atom 43150 need remove atom 43151 need remove atom 43154 need remove atom 43157 need remove atom 43159 need remove atom 43161 need remove atom 43162 need remove atom 43163 need remove atom 43166 need remove atom 43169 need remove atom 43171 need remove atom 43173 need remove atom 43174 need remove atom 43175 need remove atom 43178 need remove atom 43181 need remove atom 43183 need remove atom 43185 need remove atom 43186 need remove atom 43187 need remove atom 43190 need remove atom 43193 need remove atom 43195 need remove atom 43197 need remove atom 43198 need remove atom 43199 need remove atom 43202 need remove atom 43205 need remove atom 43207 need remove atom 43209 need remove atom 43210 need remove atom 43211 need remove atom 43214 need remove atom 43217 need remove atom 43219 need remove atom 43221 need remove atom 43222 need remove atom 43223 need remove atom 43226 need remove atom 43229 need remove atom 43231 need remove atom 43233 need remove atom 43234 need remove atom 43235 need remove atom 43238 need remove atom 43241 need remove atom 43243 need remove atom 43245 need remove atom 43246 need remove atom 43247 need remove atom 43250 need remove atom 43253 need remove atom 43255 need remove atom 43257 need remove atom 43258 need remove atom 43259 need remove atom 43262 need remove atom 43265 need remove atom 43267 need remove atom 43269 need remove atom 43270 need remove atom 43271 need remove atom 43274 need remove atom 43277 need remove atom 43279 need remove atom 43281 need remove atom 43282 need remove atom 43283 need remove atom 43286 need remove atom 43289 need remove atom 43291 need remove atom 43293 need remove atom 43294 need remove atom 43295 need remove atom 43298 need remove atom 43301 need remove atom 43303 need remove atom 43305 need remove atom 43306 need remove atom 43307 need remove atom 43310 need remove atom 43313 need remove atom 43315 need remove atom 43317 need remove atom 43318 need remove atom 43319 need remove atom 43322 need remove atom 43325 need remove atom 43327 need remove atom 43329 need remove atom 43330 need remove atom 43331 need remove atom 43334 need remove atom 43337 need remove atom 43339 need remove atom 43341 need remove atom 43342 need remove atom 43343 need remove atom 43346 need remove atom 43349 need remove atom 43351 need remove atom 43353 need remove atom 43354 need remove atom 43355 need remove atom 43358 need remove atom 43361 need remove atom 43363 need remove atom 43365 need remove atom 43366 need remove atom 43367 need remove atom 43370 need remove atom 43373 need remove atom 43375 need remove atom 43377 need remove atom 43378 need remove atom 43379 need remove atom 43382 need remove atom 43385 need remove atom 43387 need remove atom 43389 need remove atom 43390 need remove atom 43391 need remove atom 43394 need remove atom 43397 need remove atom 43399 need remove atom 43401 need remove atom 43402 need remove atom 43403 need remove atom 43406 need remove atom 43409 need remove atom 43411 need remove atom 43413 need remove atom 43414 need remove atom 43415 need remove atom 43418 need remove atom 43421 need remove atom 43423 need remove atom 43425 need remove atom 43426 need remove atom 43427 need remove atom 43430 need remove atom 43433 need remove atom 43435 need remove atom 43437 need remove atom 43438 need remove atom 43439 need remove atom 43442 need remove atom 43445 need remove atom 43447 need remove atom 43449 need remove atom 43450 need remove atom 43451 need remove atom 43454 need remove atom 43457 need remove atom 43459 need remove atom 43461 need remove atom 43462 need remove atom 43463 need remove atom 43466 need remove atom 43469 need remove atom 43471 need remove atom 43473 need remove atom 43474 need remove atom 43475 need remove atom 43478 need remove atom 43481 need remove atom 43483 need remove atom 43485 need remove atom 43486 need remove atom 43487 need remove atom 43490 need remove atom 43493 need remove atom 43495 need remove atom 43497 need remove atom 43498 need remove atom 43499 need remove atom 43502 need remove atom 43505 need remove atom 43507 need remove atom 43509 need remove atom 43510 need remove atom 43511 need remove atom 43514 need remove atom 43517 need remove atom 43519 need remove atom 43521 need remove atom 43522 need remove atom 43523 need remove atom 43526 need remove atom 43529 need remove atom 43531 need remove atom 43533 need remove atom 43534 need remove atom 43535 need remove atom 43538 need remove atom 43541 need remove atom 43543 need remove atom 43545 need remove atom 43546 need remove atom 43547 need remove atom 43550 need remove atom 43553 need remove atom 43555 need remove atom 43557 need remove atom 43558 need remove atom 43559 need remove atom 43562 need remove atom 43565 need remove atom 43567 need remove atom 43569 need remove atom 43570 need remove atom 43571 need remove atom 43574 need remove atom 43577 need remove atom 43579 need remove atom 43581 need remove atom 43582 need remove atom 43583 need remove atom 43586 need remove atom 43589 need remove atom 43591 need remove atom 43593 need remove atom 43594 need remove atom 43595 need remove atom 43598 need remove atom 43601 need remove atom 43603 need remove atom 43605 need remove atom 43606 need remove atom 43607 need remove atom 43610 need remove atom 43613 need remove atom 43615 need remove atom 43617 need remove atom 43618 need remove atom 43619 need remove atom 43622 need remove atom 43625 need remove atom 43627 need remove atom 43629 need remove atom 43630 need remove atom 43631 need remove atom 43634 need remove atom 43637 need remove atom 43639 need remove atom 43641 need remove atom 43642 need remove atom 43643 need remove atom 43646 need remove atom 43649 need remove atom 43651 need remove atom 43653 need remove atom 43654 need remove atom 43655 need remove atom 43658 need remove atom 43661 need remove atom 43663 need remove atom 43665 need remove atom 43666 need remove atom 43667 need remove atom 43670 need remove atom 43673 need remove atom 43675 need remove atom 43677 need remove atom 43678 need remove atom 43679 need remove atom 43682 need remove atom 43685 need remove atom 43687 need remove atom 43689 need remove atom 43690 need remove atom 43691 need remove atom 43694 need remove atom 43697 need remove atom 43699 need remove atom 43701 need remove atom 43702 need remove atom 43703 need remove atom 43706 need remove atom 43709 need remove atom 43711 need remove atom 43713 need remove atom 43714 need remove atom 43715 need remove atom 43718 need remove atom 43721 need remove atom 43723 need remove atom 43725 need remove atom 43726 need remove atom 43727 need remove atom 43730 need remove atom 43733 need remove atom 43735 need remove atom 43737 need remove atom 43738 need remove atom 43739 need remove atom 43742 need remove atom 43745 need remove atom 43747 need remove atom 43749 need remove atom 43750 need remove atom 43751 need remove atom 43754 need remove atom 43757 need remove atom 43759 need remove atom 43761 need remove atom 43762 need remove atom 43763 need remove atom 43766 need remove atom 43769 need remove atom 43771 need remove atom 43773 need remove atom 43774 need remove atom 43775 need remove atom 43778 need remove atom 43781 need remove atom 43783 need remove atom 43785 need remove atom 43786 need remove atom 43787 need remove atom 43790 need remove atom 43793 need remove atom 43795 need remove atom 43797 need remove atom 43798 need remove atom 43799 need remove atom 43802 need remove atom 43805 need remove atom 43807 need remove atom 43809 need remove atom 43810 need remove atom 43811 need remove atom 43814 need remove atom 43817 need remove atom 43819 need remove atom 43821 need remove atom 43822 need remove atom 43823 need remove atom 43826 need remove atom 43829 need remove atom 43831 need remove atom 43833 need remove atom 43834 need remove atom 43835 need remove atom 43838 need remove atom 43841 need remove atom 43843 need remove atom 43845 need remove atom 43846 need remove atom 43847 need remove atom 43850 need remove atom 43853 need remove atom 43855 need remove atom 43857 need remove atom 43858 need remove atom 43859 need remove atom 43862 need remove atom 43865 need remove atom 43867 need remove atom 43869 need remove atom 43870 need remove atom 43871 need remove atom 43874 need remove atom 43877 need remove atom 43879 need remove atom 43881 need remove atom 43882 need remove atom 43883 need remove atom 43886 need remove atom 43889 need remove atom 43891 need remove atom 43893 need remove atom 43894 need remove atom 43895 need remove atom 43898 need remove atom 43901 need remove atom 43903 need remove atom 43905 need remove atom 43906 need remove atom 43907 need remove atom 43910 need remove atom 43913 need remove atom 43915 need remove atom 43917 need remove atom 43918 need remove atom 43919 need remove atom 43922 need remove atom 43925 need remove atom 43927 need remove atom 43929 need remove atom 43930 need remove atom 43931 need remove atom 43934 need remove atom 43937 need remove atom 43939 need remove atom 43941 need remove atom 43942 need remove atom 43943 need remove atom 43946 need remove atom 43949 need remove atom 43951 need remove atom 43953 need remove atom 43954 need remove atom 43955 need remove atom 43958 need remove atom 43961 need remove atom 43963 need remove atom 43965 need remove atom 43966 need remove atom 43967 need remove atom 43970 need remove atom 43973 need remove atom 43975 need remove atom 43977 need remove atom 43978 need remove atom 43979 need remove atom 43982 need remove atom 43985 need remove atom 43987 need remove atom 43989 need remove atom 43990 need remove atom 43991 need remove atom 43994 need remove atom 43997 need remove atom 43999 need remove atom 44001 need remove atom 44002 need remove atom 44003 need remove atom 44006 need remove atom 44009 need remove atom 44011 need remove atom 44013 need remove atom 44014 need remove atom 44015 need remove atom 44018 need remove atom 44021 need remove atom 44023 need remove atom 44025 need remove atom 44026 need remove atom 44027 need remove atom 44030 need remove atom 44033 need remove atom 44035 need remove atom 44037 need remove atom 44038 need remove atom 44039 need remove atom 44042 need remove atom 44045 need remove atom 44047 need remove atom 44049 need remove atom 44050 need remove atom 44051 need remove atom 44054 need remove atom 44057 need remove atom 44059 need remove atom 44061 need remove atom 44062 need remove atom 44063 need remove atom 44066 need remove atom 44073 need remove atom 44074 need remove atom 44078 need remove atom 44085 need remove atom 44086 need remove atom 44090 need remove atom 44097 need remove atom 44098 need remove atom 44102 need remove atom 44109 need remove atom 44110 need remove atom 44114 need remove atom 44121 need remove atom 44122 need remove atom 44126 need remove atom 44133 need remove atom 44134 [I] need removenum=864 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5197383464e-01 1.7281244593e-01 0.0000000000e+00 dub= -5.7891773259e-01 1.7281634290e-01 0.0000000000e+00 duc= 5.5197540142e-01 -1.7504626638e-01 0.0000000000e+00 [I] overall tilt ux= -1.1308915672e+00 3.8969727160e-06 0.0000000000e+00 uy= 1.5667868208e-06 -3.4785871230e-01 0.0000000000e+00 [I] storedr[0]= -1.4857750118e-02 -1.1162025981e-03 0.0000000000e+00 [I] originally 89856 atoms [I] insert 0 atoms [I] now 89856 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 89856 atoms [I] remove 864 atoms [I] now 88992 atoms [I] NP=88992 n=88992 [I] ASSIGN finalcnfile = dipole_4.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.5.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:34:18 2023 CPU time spent: 7.570609 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:38:28 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 29 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 53 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=129108 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.017241379310345 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.7241379310e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=1.577205e+02 pxpb=0.000000e+00 pypb=2.353534e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 63423 need remove atom 63424 need remove atom 63426 need remove atom 63435 need remove atom 63436 need remove atom 63438 need remove atom 63447 need remove atom 63448 need remove atom 63450 need remove atom 63459 need remove atom 63460 need remove atom 63462 need remove atom 63471 need remove atom 63472 need remove atom 63474 need remove atom 63483 need remove atom 63484 need remove atom 63486 need remove atom 63495 need remove atom 63496 need remove atom 63498 need remove atom 63504 need remove atom 63505 need remove atom 63507 need remove atom 63508 need remove atom 63510 need remove atom 63512 need remove atom 63516 need remove atom 63517 need remove atom 63519 need remove atom 63520 need remove atom 63522 need remove atom 63524 need remove atom 63528 need remove atom 63529 need remove atom 63531 need remove atom 63532 need remove atom 63534 need remove atom 63536 need remove atom 63540 need remove atom 63541 need remove atom 63543 need remove atom 63544 need remove atom 63546 need remove atom 63548 need remove atom 63552 need remove atom 63553 need remove atom 63555 need remove atom 63556 need remove atom 63558 need remove atom 63560 need remove atom 63564 need remove atom 63565 need remove atom 63567 need remove atom 63568 need remove atom 63570 need remove atom 63572 need remove atom 63576 need remove atom 63577 need remove atom 63579 need remove atom 63580 need remove atom 63582 need remove atom 63584 need remove atom 63588 need remove atom 63589 need remove atom 63591 need remove atom 63592 need remove atom 63594 need remove atom 63596 need remove atom 63600 need remove atom 63601 need remove atom 63603 need remove atom 63604 need remove atom 63606 need remove atom 63608 need remove atom 63612 need remove atom 63613 need remove atom 63615 need remove atom 63616 need remove atom 63618 need remove atom 63620 need remove atom 63624 need remove atom 63625 need remove atom 63627 need remove atom 63628 need remove atom 63630 need remove atom 63632 need remove atom 63636 need remove atom 63637 need remove atom 63639 need remove atom 63640 need remove atom 63642 need remove atom 63644 need remove atom 63648 need remove atom 63649 need remove atom 63651 need remove atom 63652 need remove atom 63654 need remove atom 63656 need remove atom 63660 need remove atom 63661 need remove atom 63663 need remove atom 63664 need remove atom 63666 need remove atom 63668 need remove atom 63672 need remove atom 63673 need remove atom 63675 need remove atom 63676 need remove atom 63678 need remove atom 63680 need remove atom 63684 need remove atom 63685 need remove atom 63687 need remove atom 63688 need remove atom 63690 need remove atom 63692 need remove atom 63696 need remove atom 63697 need remove atom 63699 need remove atom 63700 need remove atom 63702 need remove atom 63704 need remove atom 63708 need remove atom 63709 need remove atom 63711 need remove atom 63712 need remove atom 63714 need remove atom 63716 need remove atom 63720 need remove atom 63721 need remove atom 63723 need remove atom 63724 need remove atom 63726 need remove atom 63728 need remove atom 63732 need remove atom 63733 need remove atom 63735 need remove atom 63736 need remove atom 63738 need remove atom 63740 need remove atom 63744 need remove atom 63745 need remove atom 63747 need remove atom 63748 need remove atom 63750 need remove atom 63752 need remove atom 63756 need remove atom 63757 need remove atom 63759 need remove atom 63760 need remove atom 63762 need remove atom 63764 need remove atom 63768 need remove atom 63769 need remove atom 63771 need remove atom 63772 need remove atom 63774 need remove atom 63776 need remove atom 63780 need remove atom 63781 need remove atom 63783 need remove atom 63784 need remove atom 63786 need remove atom 63788 need remove atom 63792 need remove atom 63793 need remove atom 63795 need remove atom 63796 need remove atom 63798 need remove atom 63800 need remove atom 63804 need remove atom 63805 need remove atom 63807 need remove atom 63808 need remove atom 63810 need remove atom 63812 need remove atom 63816 need remove atom 63817 need remove atom 63819 need remove atom 63820 need remove atom 63822 need remove atom 63824 need remove atom 63828 need remove atom 63829 need remove atom 63831 need remove atom 63832 need remove atom 63834 need remove atom 63836 need remove atom 63840 need remove atom 63841 need remove atom 63843 need remove atom 63844 need remove atom 63846 need remove atom 63848 need remove atom 63852 need remove atom 63853 need remove atom 63855 need remove atom 63856 need remove atom 63858 need remove atom 63860 need remove atom 63864 need remove atom 63865 need remove atom 63867 need remove atom 63868 need remove atom 63870 need remove atom 63872 need remove atom 63876 need remove atom 63877 need remove atom 63879 need remove atom 63880 need remove atom 63882 need remove atom 63884 need remove atom 63888 need remove atom 63889 need remove atom 63891 need remove atom 63892 need remove atom 63894 need remove atom 63896 need remove atom 63900 need remove atom 63901 need remove atom 63903 need remove atom 63904 need remove atom 63906 need remove atom 63908 need remove atom 63912 need remove atom 63913 need remove atom 63915 need remove atom 63916 need remove atom 63918 need remove atom 63920 need remove atom 63924 need remove atom 63925 need remove atom 63927 need remove atom 63928 need remove atom 63930 need remove atom 63932 need remove atom 63936 need remove atom 63937 need remove atom 63939 need remove atom 63940 need remove atom 63942 need remove atom 63944 need remove atom 63948 need remove atom 63949 need remove atom 63951 need remove atom 63952 need remove atom 63954 need remove atom 63956 need remove atom 63960 need remove atom 63961 need remove atom 63963 need remove atom 63964 need remove atom 63966 need remove atom 63968 need remove atom 63972 need remove atom 63973 need remove atom 63975 need remove atom 63976 need remove atom 63978 need remove atom 63980 need remove atom 63984 need remove atom 63985 need remove atom 63987 need remove atom 63988 need remove atom 63990 need remove atom 63992 need remove atom 63996 need remove atom 63997 need remove atom 63999 need remove atom 64000 need remove atom 64002 need remove atom 64004 need remove atom 64008 need remove atom 64009 need remove atom 64011 need remove atom 64012 need remove atom 64014 need remove atom 64016 need remove atom 64020 need remove atom 64021 need remove atom 64023 need remove atom 64024 need remove atom 64026 need remove atom 64028 need remove atom 64032 need remove atom 64033 need remove atom 64035 need remove atom 64036 need remove atom 64038 need remove atom 64040 need remove atom 64044 need remove atom 64045 need remove atom 64047 need remove atom 64048 need remove atom 64050 need remove atom 64052 need remove atom 64056 need remove atom 64057 need remove atom 64059 need remove atom 64060 need remove atom 64062 need remove atom 64064 need remove atom 64068 need remove atom 64069 need remove atom 64071 need remove atom 64072 need remove atom 64074 need remove atom 64076 need remove atom 64080 need remove atom 64081 need remove atom 64083 need remove atom 64084 need remove atom 64086 need remove atom 64088 need remove atom 64092 need remove atom 64093 need remove atom 64095 need remove atom 64096 need remove atom 64098 need remove atom 64100 need remove atom 64104 need remove atom 64105 need remove atom 64107 need remove atom 64108 need remove atom 64110 need remove atom 64112 need remove atom 64116 need remove atom 64117 need remove atom 64119 need remove atom 64120 need remove atom 64122 need remove atom 64124 need remove atom 64128 need remove atom 64129 need remove atom 64131 need remove atom 64132 need remove atom 64134 need remove atom 64136 need remove atom 64140 need remove atom 64141 need remove atom 64143 need remove atom 64144 need remove atom 64146 need remove atom 64148 need remove atom 64152 need remove atom 64153 need remove atom 64155 need remove atom 64156 need remove atom 64158 need remove atom 64160 need remove atom 64164 need remove atom 64165 need remove atom 64167 need remove atom 64168 need remove atom 64170 need remove atom 64172 need remove atom 64176 need remove atom 64177 need remove atom 64179 need remove atom 64180 need remove atom 64182 need remove atom 64184 need remove atom 64188 need remove atom 64189 need remove atom 64191 need remove atom 64192 need remove atom 64194 need remove atom 64196 need remove atom 64200 need remove atom 64201 need remove atom 64203 need remove atom 64204 need remove atom 64206 need remove atom 64208 need remove atom 64212 need remove atom 64213 need remove atom 64215 need remove atom 64216 need remove atom 64218 need remove atom 64220 need remove atom 64224 need remove atom 64225 need remove atom 64227 need remove atom 64228 need remove atom 64230 need remove atom 64232 need remove atom 64236 need remove atom 64237 need remove atom 64239 need remove atom 64240 need remove atom 64242 need remove atom 64244 need remove atom 64248 need remove atom 64249 need remove atom 64251 need remove atom 64252 need remove atom 64254 need remove atom 64256 need remove atom 64260 need remove atom 64261 need remove atom 64263 need remove atom 64264 need remove atom 64266 need remove atom 64268 need remove atom 64272 need remove atom 64273 need remove atom 64275 need remove atom 64276 need remove atom 64278 need remove atom 64280 need remove atom 64284 need remove atom 64285 need remove atom 64287 need remove atom 64288 need remove atom 64290 need remove atom 64292 need remove atom 64296 need remove atom 64297 need remove atom 64299 need remove atom 64300 need remove atom 64302 need remove atom 64304 need remove atom 64308 need remove atom 64309 need remove atom 64311 need remove atom 64312 need remove atom 64314 need remove atom 64316 need remove atom 64320 need remove atom 64321 need remove atom 64323 need remove atom 64324 need remove atom 64326 need remove atom 64328 need remove atom 64332 need remove atom 64333 need remove atom 64335 need remove atom 64336 need remove atom 64338 need remove atom 64340 need remove atom 64344 need remove atom 64345 need remove atom 64347 need remove atom 64348 need remove atom 64350 need remove atom 64352 need remove atom 64356 need remove atom 64357 need remove atom 64359 need remove atom 64360 need remove atom 64362 need remove atom 64364 need remove atom 64368 need remove atom 64369 need remove atom 64371 need remove atom 64372 need remove atom 64374 need remove atom 64376 need remove atom 64380 need remove atom 64381 need remove atom 64383 need remove atom 64384 need remove atom 64386 need remove atom 64388 need remove atom 64392 need remove atom 64393 need remove atom 64395 need remove atom 64396 need remove atom 64398 need remove atom 64400 need remove atom 64404 need remove atom 64405 need remove atom 64407 need remove atom 64408 need remove atom 64410 need remove atom 64412 need remove atom 64416 need remove atom 64417 need remove atom 64419 need remove atom 64420 need remove atom 64422 need remove atom 64424 need remove atom 64428 need remove atom 64429 need remove atom 64431 need remove atom 64432 need remove atom 64434 need remove atom 64436 need remove atom 64440 need remove atom 64441 need remove atom 64443 need remove atom 64444 need remove atom 64446 need remove atom 64448 need remove atom 64452 need remove atom 64453 need remove atom 64455 need remove atom 64456 need remove atom 64458 need remove atom 64460 need remove atom 64464 need remove atom 64465 need remove atom 64467 need remove atom 64468 need remove atom 64470 need remove atom 64472 need remove atom 64476 need remove atom 64477 need remove atom 64479 need remove atom 64480 need remove atom 64482 need remove atom 64484 need remove atom 64488 need remove atom 64489 need remove atom 64491 need remove atom 64492 need remove atom 64494 need remove atom 64496 need remove atom 64500 need remove atom 64501 need remove atom 64503 need remove atom 64504 need remove atom 64506 need remove atom 64508 need remove atom 64512 need remove atom 64513 need remove atom 64515 need remove atom 64516 need remove atom 64518 need remove atom 64520 need remove atom 64524 need remove atom 64525 need remove atom 64527 need remove atom 64528 need remove atom 64530 need remove atom 64532 need remove atom 64536 need remove atom 64537 need remove atom 64539 need remove atom 64540 need remove atom 64542 need remove atom 64544 need remove atom 64548 need remove atom 64549 need remove atom 64551 need remove atom 64552 need remove atom 64554 need remove atom 64556 need remove atom 64560 need remove atom 64561 need remove atom 64563 need remove atom 64564 need remove atom 64566 need remove atom 64568 need remove atom 64572 need remove atom 64573 need remove atom 64575 need remove atom 64576 need remove atom 64578 need remove atom 64580 need remove atom 64584 need remove atom 64585 need remove atom 64587 need remove atom 64588 need remove atom 64590 need remove atom 64592 need remove atom 64596 need remove atom 64597 need remove atom 64599 need remove atom 64600 need remove atom 64602 need remove atom 64604 need remove atom 64608 need remove atom 64609 need remove atom 64611 need remove atom 64612 need remove atom 64614 need remove atom 64616 need remove atom 64620 need remove atom 64621 need remove atom 64623 need remove atom 64624 need remove atom 64626 need remove atom 64628 need remove atom 64632 need remove atom 64633 need remove atom 64635 need remove atom 64636 need remove atom 64638 need remove atom 64640 need remove atom 64644 need remove atom 64645 need remove atom 64647 need remove atom 64648 need remove atom 64650 need remove atom 64652 need remove atom 64656 need remove atom 64657 need remove atom 64659 need remove atom 64660 need remove atom 64662 need remove atom 64664 need remove atom 64668 need remove atom 64669 need remove atom 64671 need remove atom 64672 need remove atom 64674 need remove atom 64676 need remove atom 64680 need remove atom 64681 need remove atom 64683 need remove atom 64684 need remove atom 64686 need remove atom 64688 need remove atom 64692 need remove atom 64693 need remove atom 64695 need remove atom 64696 need remove atom 64698 need remove atom 64700 need remove atom 64704 need remove atom 64705 need remove atom 64707 need remove atom 64708 need remove atom 64710 need remove atom 64712 need remove atom 64716 need remove atom 64717 need remove atom 64719 need remove atom 64720 need remove atom 64722 need remove atom 64724 need remove atom 64728 need remove atom 64729 need remove atom 64731 need remove atom 64732 need remove atom 64734 need remove atom 64736 need remove atom 64740 need remove atom 64741 need remove atom 64743 need remove atom 64744 need remove atom 64746 need remove atom 64748 need remove atom 64752 need remove atom 64753 need remove atom 64755 need remove atom 64756 need remove atom 64758 need remove atom 64760 need remove atom 64764 need remove atom 64765 need remove atom 64767 need remove atom 64768 need remove atom 64770 need remove atom 64772 need remove atom 64776 need remove atom 64777 need remove atom 64779 need remove atom 64780 need remove atom 64782 need remove atom 64784 need remove atom 64788 need remove atom 64789 need remove atom 64791 need remove atom 64792 need remove atom 64794 need remove atom 64796 need remove atom 64800 need remove atom 64801 need remove atom 64803 need remove atom 64804 need remove atom 64806 need remove atom 64808 need remove atom 64812 need remove atom 64813 need remove atom 64815 need remove atom 64816 need remove atom 64818 need remove atom 64820 need remove atom 64824 need remove atom 64825 need remove atom 64827 need remove atom 64828 need remove atom 64830 need remove atom 64832 need remove atom 64836 need remove atom 64837 need remove atom 64839 need remove atom 64840 need remove atom 64842 need remove atom 64844 need remove atom 64848 need remove atom 64849 need remove atom 64851 need remove atom 64852 need remove atom 64854 need remove atom 64856 need remove atom 64860 need remove atom 64861 need remove atom 64863 need remove atom 64864 need remove atom 64866 need remove atom 64868 need remove atom 64872 need remove atom 64873 need remove atom 64875 need remove atom 64876 need remove atom 64878 need remove atom 64880 need remove atom 64884 need remove atom 64885 need remove atom 64887 need remove atom 64888 need remove atom 64890 need remove atom 64892 need remove atom 64896 need remove atom 64897 need remove atom 64899 need remove atom 64900 need remove atom 64902 need remove atom 64904 need remove atom 64908 need remove atom 64909 need remove atom 64911 need remove atom 64912 need remove atom 64914 need remove atom 64916 need remove atom 64920 need remove atom 64921 need remove atom 64923 need remove atom 64924 need remove atom 64926 need remove atom 64928 need remove atom 64932 need remove atom 64933 need remove atom 64935 need remove atom 64936 need remove atom 64938 need remove atom 64940 need remove atom 64944 need remove atom 64945 need remove atom 64947 need remove atom 64948 need remove atom 64950 need remove atom 64952 need remove atom 64956 need remove atom 64957 need remove atom 64959 need remove atom 64960 need remove atom 64962 need remove atom 64964 need remove atom 64968 need remove atom 64969 need remove atom 64971 need remove atom 64972 need remove atom 64974 need remove atom 64976 need remove atom 64980 need remove atom 64981 need remove atom 64983 need remove atom 64984 need remove atom 64986 need remove atom 64988 need remove atom 64992 need remove atom 64993 need remove atom 64995 need remove atom 64996 need remove atom 64998 need remove atom 65000 need remove atom 65004 need remove atom 65005 need remove atom 65007 need remove atom 65008 need remove atom 65010 need remove atom 65012 need remove atom 65016 need remove atom 65017 need remove atom 65019 need remove atom 65020 need remove atom 65022 need remove atom 65024 need remove atom 65028 need remove atom 65029 need remove atom 65031 need remove atom 65032 need remove atom 65034 need remove atom 65036 need remove atom 65040 need remove atom 65041 need remove atom 65043 need remove atom 65044 need remove atom 65046 need remove atom 65048 need remove atom 65052 need remove atom 65053 need remove atom 65055 need remove atom 65056 need remove atom 65058 need remove atom 65060 need remove atom 65064 need remove atom 65065 need remove atom 65067 need remove atom 65068 need remove atom 65070 need remove atom 65072 need remove atom 65076 need remove atom 65077 need remove atom 65079 need remove atom 65080 need remove atom 65082 need remove atom 65084 need remove atom 65088 need remove atom 65089 need remove atom 65091 need remove atom 65092 need remove atom 65094 need remove atom 65096 need remove atom 65100 need remove atom 65101 need remove atom 65103 need remove atom 65104 need remove atom 65106 need remove atom 65108 need remove atom 65112 need remove atom 65113 need remove atom 65115 need remove atom 65116 need remove atom 65118 need remove atom 65120 need remove atom 65124 need remove atom 65125 need remove atom 65127 need remove atom 65128 need remove atom 65130 need remove atom 65132 need remove atom 65136 need remove atom 65137 need remove atom 65139 need remove atom 65140 need remove atom 65142 need remove atom 65144 need remove atom 65148 need remove atom 65149 need remove atom 65151 need remove atom 65152 need remove atom 65154 need remove atom 65156 need remove atom 65160 need remove atom 65161 need remove atom 65163 need remove atom 65164 need remove atom 65166 need remove atom 65168 need remove atom 65172 need remove atom 65173 need remove atom 65175 need remove atom 65176 need remove atom 65178 need remove atom 65180 need remove atom 65184 need remove atom 65185 need remove atom 65187 need remove atom 65188 need remove atom 65190 need remove atom 65192 need remove atom 65196 need remove atom 65197 need remove atom 65199 need remove atom 65200 need remove atom 65202 need remove atom 65204 need remove atom 65208 need remove atom 65209 need remove atom 65211 need remove atom 65212 need remove atom 65214 need remove atom 65216 need remove atom 65220 need remove atom 65221 need remove atom 65223 need remove atom 65224 need remove atom 65226 need remove atom 65228 need remove atom 65232 need remove atom 65233 need remove atom 65235 need remove atom 65236 need remove atom 65238 need remove atom 65240 need remove atom 65244 need remove atom 65245 need remove atom 65247 need remove atom 65248 need remove atom 65250 need remove atom 65252 need remove atom 65256 need remove atom 65257 need remove atom 65259 need remove atom 65260 need remove atom 65262 need remove atom 65264 need remove atom 65268 need remove atom 65269 need remove atom 65271 need remove atom 65272 need remove atom 65274 need remove atom 65276 need remove atom 65280 need remove atom 65281 need remove atom 65283 need remove atom 65284 need remove atom 65286 need remove atom 65288 need remove atom 65292 need remove atom 65293 need remove atom 65295 need remove atom 65296 need remove atom 65298 need remove atom 65300 need remove atom 65304 need remove atom 65305 need remove atom 65307 need remove atom 65308 need remove atom 65310 need remove atom 65312 need remove atom 65316 need remove atom 65317 need remove atom 65319 need remove atom 65320 need remove atom 65322 need remove atom 65324 need remove atom 65328 need remove atom 65329 need remove atom 65331 need remove atom 65332 need remove atom 65334 need remove atom 65336 need remove atom 65340 need remove atom 65341 need remove atom 65343 need remove atom 65344 need remove atom 65346 need remove atom 65348 need remove atom 65352 need remove atom 65353 need remove atom 65355 need remove atom 65356 need remove atom 65358 need remove atom 65360 need remove atom 65364 need remove atom 65365 need remove atom 65367 need remove atom 65368 need remove atom 65370 need remove atom 65372 need remove atom 65376 need remove atom 65377 need remove atom 65379 need remove atom 65380 need remove atom 65382 need remove atom 65384 need remove atom 65388 need remove atom 65389 need remove atom 65391 need remove atom 65392 need remove atom 65394 need remove atom 65396 need remove atom 65400 need remove atom 65401 need remove atom 65403 need remove atom 65404 need remove atom 65406 need remove atom 65408 need remove atom 65412 need remove atom 65413 need remove atom 65415 need remove atom 65416 need remove atom 65418 need remove atom 65420 need remove atom 65424 need remove atom 65425 need remove atom 65427 need remove atom 65428 need remove atom 65430 need remove atom 65432 need remove atom 65436 need remove atom 65437 need remove atom 65439 need remove atom 65440 need remove atom 65442 need remove atom 65444 need remove atom 65448 need remove atom 65449 need remove atom 65451 need remove atom 65452 need remove atom 65454 need remove atom 65456 need remove atom 65460 need remove atom 65461 need remove atom 65463 need remove atom 65464 need remove atom 65466 need remove atom 65468 need remove atom 65472 need remove atom 65473 need remove atom 65475 need remove atom 65476 need remove atom 65478 need remove atom 65480 need remove atom 65484 need remove atom 65485 need remove atom 65487 need remove atom 65488 need remove atom 65490 need remove atom 65492 need remove atom 65496 need remove atom 65497 need remove atom 65499 need remove atom 65500 need remove atom 65502 need remove atom 65504 need remove atom 65508 need remove atom 65509 need remove atom 65511 need remove atom 65512 need remove atom 65514 need remove atom 65516 need remove atom 65520 need remove atom 65521 need remove atom 65523 need remove atom 65524 need remove atom 65526 need remove atom 65528 need remove atom 65532 need remove atom 65533 need remove atom 65535 need remove atom 65536 need remove atom 65538 need remove atom 65540 need remove atom 65544 need remove atom 65545 need remove atom 65547 need remove atom 65548 need remove atom 65550 need remove atom 65552 need remove atom 65556 need remove atom 65557 need remove atom 65559 need remove atom 65560 need remove atom 65562 need remove atom 65564 need remove atom 65568 need remove atom 65569 need remove atom 65571 need remove atom 65572 need remove atom 65574 need remove atom 65576 need remove atom 65580 need remove atom 65581 need remove atom 65583 need remove atom 65584 need remove atom 65586 need remove atom 65588 need remove atom 65592 need remove atom 65593 need remove atom 65595 need remove atom 65596 need remove atom 65598 need remove atom 65600 need remove atom 65604 need remove atom 65605 need remove atom 65607 need remove atom 65608 need remove atom 65610 need remove atom 65612 need remove atom 65616 need remove atom 65617 need remove atom 65619 need remove atom 65620 need remove atom 65622 need remove atom 65624 need remove atom 65628 need remove atom 65629 need remove atom 65631 need remove atom 65632 need remove atom 65634 need remove atom 65636 need remove atom 65640 need remove atom 65641 need remove atom 65643 need remove atom 65644 need remove atom 65646 need remove atom 65648 need remove atom 65652 need remove atom 65653 need remove atom 65655 need remove atom 65656 need remove atom 65658 need remove atom 65660 need remove atom 65664 need remove atom 65665 need remove atom 65667 need remove atom 65668 need remove atom 65670 need remove atom 65672 need remove atom 65676 need remove atom 65677 need remove atom 65679 need remove atom 65680 need remove atom 65682 need remove atom 65684 [I] need removenum=1113 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5056392097e-01 1.7329296572e-01 0.0000000000e+00 dub= -5.7735711927e-01 1.7329669167e-01 0.0000000000e+00 duc= 5.5056550027e-01 -1.7549197175e-01 0.0000000000e+00 [I] overall tilt ux= -1.1279210402e+00 3.7259500376e-06 0.0000000000e+00 uy= 1.5793007799e-06 -3.4878493747e-01 0.0000000000e+00 [I] storedr[0]= -1.4612865632e-02 -1.0987271400e-03 0.0000000000e+00 [I] originally 129108 atoms [I] insert 0 atoms [I] now 129108 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 129108 atoms [I] remove 1113 atoms [I] now 127995 atoms [I] NP=127995 n=127995 [I] ASSIGN finalcnfile = dipole_5.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.0.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:38:40 2023 CPU time spent: 10.872470 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Jun 14 11:41:48 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 32 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 59 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = -2 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 1 1 1 1 0 -2]; basis=[ 0.166667 0 0.333333 0 0 0 0 0 0 1 0.5 0 0 0 2 0.166667 0.5 0.833333 0 3 0 0.5 0.5 0 4 0.5 0.5 0.5 0 5 0.333333 0.5 0.166667 0 6 0.833333 0.5 0.166667 0 7 0.333333 0 0.666667 0 8 0.833333 0 0.666667 0 9 0.666667 0 0.333333 0 10 0.666667 0.5 0.833333 0 11 ]; [I] makecn: _NP=158592 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.015625 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5625000000e-02 0.0000000000e+00 0.0000000000e+00 b= 2.7193196652e+00 0.0000000000e+00 0.0000000000e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.7193196651611 by=0 pxpa=1.740365e+02 pxpb=0.000000e+00 pypb=2.619972e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 75602 need remove atom 75605 need remove atom 75607 need remove atom 75609 need remove atom 75610 need remove atom 75611 need remove atom 75614 need remove atom 75617 need remove atom 75619 need remove atom 75621 need remove atom 75622 need remove atom 75623 need remove atom 75626 need remove atom 75629 need remove atom 75631 need remove atom 75633 need remove atom 75634 need remove atom 75635 need remove atom 75638 need remove atom 75641 need remove atom 75643 need remove atom 75645 need remove atom 75646 need remove atom 75647 need remove atom 75650 need remove atom 75653 need remove atom 75655 need remove atom 75657 need remove atom 75658 need remove atom 75659 need remove atom 75662 need remove atom 75665 need remove atom 75667 need remove atom 75669 need remove atom 75670 need remove atom 75671 need remove atom 75674 need remove atom 75677 need remove atom 75679 need remove atom 75681 need remove atom 75682 need remove atom 75683 need remove atom 75686 need remove atom 75689 need remove atom 75691 need remove atom 75693 need remove atom 75694 need remove atom 75695 need remove atom 75698 need remove atom 75701 need remove atom 75703 need remove atom 75705 need remove atom 75706 need remove atom 75707 need remove atom 75710 need remove atom 75713 need remove atom 75715 need remove atom 75717 need remove atom 75718 need remove atom 75719 need remove atom 75722 need remove atom 75725 need remove atom 75727 need remove atom 75729 need remove atom 75730 need remove atom 75731 need remove atom 75734 need remove atom 75737 need remove atom 75739 need remove atom 75741 need remove atom 75742 need remove atom 75743 need remove atom 75746 need remove atom 75749 need remove atom 75751 need remove atom 75753 need remove atom 75754 need remove atom 75755 need remove atom 75758 need remove atom 75761 need remove atom 75763 need remove atom 75765 need remove atom 75766 need remove atom 75767 need remove atom 75770 need remove atom 75773 need remove atom 75775 need remove atom 75777 need remove atom 75778 need remove atom 75779 need remove atom 75782 need remove atom 75785 need remove atom 75787 need remove atom 75789 need remove atom 75790 need remove atom 75791 need remove atom 75794 need remove atom 75797 need remove atom 75799 need remove atom 75801 need remove atom 75802 need remove atom 75803 need remove atom 75806 need remove atom 75809 need remove atom 75811 need remove atom 75813 need remove atom 75814 need remove atom 75815 need remove atom 75818 need remove atom 75821 need remove atom 75823 need remove atom 75825 need remove atom 75826 need remove atom 75827 need remove atom 75830 need remove atom 75833 need remove atom 75835 need remove atom 75837 need remove atom 75838 need remove atom 75839 need remove atom 75842 need remove atom 75845 need remove atom 75847 need remove atom 75849 need remove atom 75850 need remove atom 75851 need remove atom 75854 need remove atom 75857 need remove atom 75859 need remove atom 75861 need remove atom 75862 need remove atom 75863 need remove atom 75866 need remove atom 75869 need remove atom 75871 need remove atom 75873 need remove atom 75874 need remove atom 75875 need remove atom 75878 need remove atom 75881 need remove atom 75883 need remove atom 75885 need remove atom 75886 need remove atom 75887 need remove atom 75890 need remove atom 75893 need remove atom 75895 need remove atom 75897 need remove atom 75898 need remove atom 75899 need remove atom 75902 need remove atom 75905 need remove atom 75907 need remove atom 75909 need remove atom 75910 need remove atom 75911 need remove atom 75914 need remove atom 75917 need remove atom 75919 need remove atom 75921 need remove atom 75922 need remove atom 75923 need remove atom 75926 need remove atom 75929 need remove atom 75931 need remove atom 75933 need remove atom 75934 need remove atom 75935 need remove atom 75938 need remove atom 75941 need remove atom 75943 need remove atom 75945 need remove atom 75946 need remove atom 75947 need remove atom 75950 need remove atom 75953 need remove atom 75955 need remove atom 75957 need remove atom 75958 need remove atom 75959 need remove atom 75962 need remove atom 75965 need remove atom 75967 need remove atom 75969 need remove atom 75970 need remove atom 75971 need remove atom 75974 need remove atom 75977 need remove atom 75979 need remove atom 75981 need remove atom 75982 need remove atom 75983 need remove atom 75986 need remove atom 75989 need remove atom 75991 need remove atom 75993 need remove atom 75994 need remove atom 75995 need remove atom 75998 need remove atom 76001 need remove atom 76003 need remove atom 76005 need remove atom 76006 need remove atom 76007 need remove atom 76010 need remove atom 76013 need remove atom 76015 need remove atom 76017 need remove atom 76018 need remove atom 76019 need remove atom 76022 need remove atom 76025 need remove atom 76027 need remove atom 76029 need remove atom 76030 need remove atom 76031 need remove atom 76034 need remove atom 76037 need remove atom 76039 need remove atom 76041 need remove atom 76042 need remove atom 76043 need remove atom 76046 need remove atom 76049 need remove atom 76051 need remove atom 76053 need remove atom 76054 need remove atom 76055 need remove atom 76058 need remove atom 76061 need remove atom 76063 need remove atom 76065 need remove atom 76066 need remove atom 76067 need remove atom 76070 need remove atom 76073 need remove atom 76075 need remove atom 76077 need remove atom 76078 need remove atom 76079 need remove atom 76082 need remove atom 76085 need remove atom 76087 need remove atom 76089 need remove atom 76090 need remove atom 76091 need remove atom 76094 need remove atom 76097 need remove atom 76099 need remove atom 76101 need remove atom 76102 need remove atom 76103 need remove atom 76106 need remove atom 76109 need remove atom 76111 need remove atom 76113 need remove atom 76114 need remove atom 76115 need remove atom 76118 need remove atom 76121 need remove atom 76123 need remove atom 76125 need remove atom 76126 need remove atom 76127 need remove atom 76130 need remove atom 76133 need remove atom 76135 need remove atom 76137 need remove atom 76138 need remove atom 76139 need remove atom 76142 need remove atom 76145 need remove atom 76147 need remove atom 76149 need remove atom 76150 need remove atom 76151 need remove atom 76154 need remove atom 76157 need remove atom 76159 need remove atom 76161 need remove atom 76162 need remove atom 76163 need remove atom 76166 need remove atom 76169 need remove atom 76171 need remove atom 76173 need remove atom 76174 need remove atom 76175 need remove atom 76178 need remove atom 76181 need remove atom 76183 need remove atom 76185 need remove atom 76186 need remove atom 76187 need remove atom 76190 need remove atom 76193 need remove atom 76195 need remove atom 76197 need remove atom 76198 need remove atom 76199 need remove atom 76202 need remove atom 76205 need remove atom 76207 need remove atom 76209 need remove atom 76210 need remove atom 76211 need remove atom 76214 need remove atom 76217 need remove atom 76219 need remove atom 76221 need remove atom 76222 need remove atom 76223 need remove atom 76226 need remove atom 76229 need remove atom 76231 need remove atom 76233 need remove atom 76234 need remove atom 76235 need remove atom 76238 need remove atom 76241 need remove atom 76243 need remove atom 76245 need remove atom 76246 need remove atom 76247 need remove atom 76250 need remove atom 76253 need remove atom 76255 need remove atom 76257 need remove atom 76258 need remove atom 76259 need remove atom 76262 need remove atom 76265 need remove atom 76267 need remove atom 76269 need remove atom 76270 need remove atom 76271 need remove atom 76274 need remove atom 76277 need remove atom 76279 need remove atom 76281 need remove atom 76282 need remove atom 76283 need remove atom 76286 need remove atom 76289 need remove atom 76291 need remove atom 76293 need remove atom 76294 need remove atom 76295 need remove atom 76298 need remove atom 76301 need remove atom 76303 need remove atom 76305 need remove atom 76306 need remove atom 76307 need remove atom 76310 need remove atom 76313 need remove atom 76315 need remove atom 76317 need remove atom 76318 need remove atom 76319 need remove atom 76322 need remove atom 76325 need remove atom 76327 need remove atom 76329 need remove atom 76330 need remove atom 76331 need remove atom 76334 need remove atom 76337 need remove atom 76339 need remove atom 76341 need remove atom 76342 need remove atom 76343 need remove atom 76346 need remove atom 76349 need remove atom 76351 need remove atom 76353 need remove atom 76354 need remove atom 76355 need remove atom 76358 need remove atom 76361 need remove atom 76363 need remove atom 76365 need remove atom 76366 need remove atom 76367 need remove atom 76370 need remove atom 76373 need remove atom 76375 need remove atom 76377 need remove atom 76378 need remove atom 76379 need remove atom 76382 need remove atom 76385 need remove atom 76387 need remove atom 76389 need remove atom 76390 need remove atom 76391 need remove atom 76394 need remove atom 76397 need remove atom 76399 need remove atom 76401 need remove atom 76402 need remove atom 76403 need remove atom 76406 need remove atom 76409 need remove atom 76411 need remove atom 76413 need remove atom 76414 need remove atom 76415 need remove atom 76418 need remove atom 76421 need remove atom 76423 need remove atom 76425 need remove atom 76426 need remove atom 76427 need remove atom 76430 need remove atom 76433 need remove atom 76435 need remove atom 76437 need remove atom 76438 need remove atom 76439 need remove atom 76442 need remove atom 76445 need remove atom 76447 need remove atom 76449 need remove atom 76450 need remove atom 76451 need remove atom 76454 need remove atom 76457 need remove atom 76459 need remove atom 76461 need remove atom 76462 need remove atom 76463 need remove atom 76466 need remove atom 76469 need remove atom 76471 need remove atom 76473 need remove atom 76474 need remove atom 76475 need remove atom 76478 need remove atom 76481 need remove atom 76483 need remove atom 76485 need remove atom 76486 need remove atom 76487 need remove atom 76490 need remove atom 76493 need remove atom 76495 need remove atom 76497 need remove atom 76498 need remove atom 76499 need remove atom 76502 need remove atom 76505 need remove atom 76507 need remove atom 76509 need remove atom 76510 need remove atom 76511 need remove atom 76514 need remove atom 76517 need remove atom 76519 need remove atom 76521 need remove atom 76522 need remove atom 76523 need remove atom 76526 need remove atom 76529 need remove atom 76531 need remove atom 76533 need remove atom 76534 need remove atom 76535 need remove atom 76538 need remove atom 76541 need remove atom 76543 need remove atom 76545 need remove atom 76546 need remove atom 76547 need remove atom 76550 need remove atom 76553 need remove atom 76555 need remove atom 76557 need remove atom 76558 need remove atom 76559 need remove atom 76562 need remove atom 76565 need remove atom 76567 need remove atom 76569 need remove atom 76570 need remove atom 76571 need remove atom 76574 need remove atom 76577 need remove atom 76579 need remove atom 76581 need remove atom 76582 need remove atom 76583 need remove atom 76586 need remove atom 76589 need remove atom 76591 need remove atom 76593 need remove atom 76594 need remove atom 76595 need remove atom 76598 need remove atom 76601 need remove atom 76603 need remove atom 76605 need remove atom 76606 need remove atom 76607 need remove atom 76610 need remove atom 76613 need remove atom 76615 need remove atom 76617 need remove atom 76618 need remove atom 76619 need remove atom 76622 need remove atom 76625 need remove atom 76627 need remove atom 76629 need remove atom 76630 need remove atom 76631 need remove atom 76634 need remove atom 76637 need remove atom 76639 need remove atom 76641 need remove atom 76642 need remove atom 76643 need remove atom 76646 need remove atom 76649 need remove atom 76651 need remove atom 76653 need remove atom 76654 need remove atom 76655 need remove atom 76658 need remove atom 76661 need remove atom 76663 need remove atom 76665 need remove atom 76666 need remove atom 76667 need remove atom 76670 need remove atom 76673 need remove atom 76675 need remove atom 76677 need remove atom 76678 need remove atom 76679 need remove atom 76682 need remove atom 76685 need remove atom 76687 need remove atom 76689 need remove atom 76690 need remove atom 76691 need remove atom 76694 need remove atom 76697 need remove atom 76699 need remove atom 76701 need remove atom 76702 need remove atom 76703 need remove atom 76706 need remove atom 76709 need remove atom 76711 need remove atom 76713 need remove atom 76714 need remove atom 76715 need remove atom 76718 need remove atom 76721 need remove atom 76723 need remove atom 76725 need remove atom 76726 need remove atom 76727 need remove atom 76730 need remove atom 76733 need remove atom 76735 need remove atom 76737 need remove atom 76738 need remove atom 76739 need remove atom 76742 need remove atom 76745 need remove atom 76747 need remove atom 76749 need remove atom 76750 need remove atom 76751 need remove atom 76754 need remove atom 76757 need remove atom 76759 need remove atom 76761 need remove atom 76762 need remove atom 76763 need remove atom 76766 need remove atom 76769 need remove atom 76771 need remove atom 76773 need remove atom 76774 need remove atom 76775 need remove atom 76778 need remove atom 76781 need remove atom 76783 need remove atom 76785 need remove atom 76786 need remove atom 76787 need remove atom 76790 need remove atom 76793 need remove atom 76795 need remove atom 76797 need remove atom 76798 need remove atom 76799 need remove atom 76802 need remove atom 76805 need remove atom 76807 need remove atom 76809 need remove atom 76810 need remove atom 76811 need remove atom 76814 need remove atom 76817 need remove atom 76819 need remove atom 76821 need remove atom 76822 need remove atom 76823 need remove atom 76826 need remove atom 76829 need remove atom 76831 need remove atom 76833 need remove atom 76834 need remove atom 76835 need remove atom 76838 need remove atom 76841 need remove atom 76843 need remove atom 76845 need remove atom 76846 need remove atom 76847 need remove atom 76850 need remove atom 76853 need remove atom 76855 need remove atom 76857 need remove atom 76858 need remove atom 76859 need remove atom 76862 need remove atom 76865 need remove atom 76867 need remove atom 76869 need remove atom 76870 need remove atom 76871 need remove atom 76874 need remove atom 76877 need remove atom 76879 need remove atom 76881 need remove atom 76882 need remove atom 76883 need remove atom 76886 need remove atom 76889 need remove atom 76891 need remove atom 76893 need remove atom 76894 need remove atom 76895 need remove atom 76898 need remove atom 76901 need remove atom 76903 need remove atom 76905 need remove atom 76906 need remove atom 76907 need remove atom 76910 need remove atom 76913 need remove atom 76915 need remove atom 76917 need remove atom 76918 need remove atom 76919 need remove atom 76922 need remove atom 76925 need remove atom 76927 need remove atom 76929 need remove atom 76930 need remove atom 76931 need remove atom 76934 need remove atom 76937 need remove atom 76939 need remove atom 76941 need remove atom 76942 need remove atom 76943 need remove atom 76946 need remove atom 76949 need remove atom 76951 need remove atom 76953 need remove atom 76954 need remove atom 76955 need remove atom 76958 need remove atom 76961 need remove atom 76963 need remove atom 76965 need remove atom 76966 need remove atom 76967 need remove atom 76970 need remove atom 76973 need remove atom 76975 need remove atom 76977 need remove atom 76978 need remove atom 76979 need remove atom 76982 need remove atom 76985 need remove atom 76987 need remove atom 76989 need remove atom 76990 need remove atom 76991 need remove atom 76994 need remove atom 76997 need remove atom 76999 need remove atom 77001 need remove atom 77002 need remove atom 77003 need remove atom 77006 need remove atom 77009 need remove atom 77011 need remove atom 77013 need remove atom 77014 need remove atom 77015 need remove atom 77018 need remove atom 77021 need remove atom 77023 need remove atom 77025 need remove atom 77026 need remove atom 77027 need remove atom 77030 need remove atom 77033 need remove atom 77035 need remove atom 77037 need remove atom 77038 need remove atom 77039 need remove atom 77042 need remove atom 77045 need remove atom 77047 need remove atom 77049 need remove atom 77050 need remove atom 77051 need remove atom 77054 need remove atom 77057 need remove atom 77059 need remove atom 77061 need remove atom 77062 need remove atom 77063 need remove atom 77066 need remove atom 77069 need remove atom 77071 need remove atom 77073 need remove atom 77074 need remove atom 77075 need remove atom 77078 need remove atom 77081 need remove atom 77083 need remove atom 77085 need remove atom 77086 need remove atom 77087 need remove atom 77090 need remove atom 77093 need remove atom 77095 need remove atom 77097 need remove atom 77098 need remove atom 77099 need remove atom 77102 need remove atom 77105 need remove atom 77107 need remove atom 77109 need remove atom 77110 need remove atom 77111 need remove atom 77114 need remove atom 77117 need remove atom 77119 need remove atom 77121 need remove atom 77122 need remove atom 77123 need remove atom 77126 need remove atom 77129 need remove atom 77131 need remove atom 77133 need remove atom 77134 need remove atom 77135 need remove atom 77138 need remove atom 77141 need remove atom 77143 need remove atom 77145 need remove atom 77146 need remove atom 77147 need remove atom 77150 need remove atom 77153 need remove atom 77155 need remove atom 77157 need remove atom 77158 need remove atom 77159 need remove atom 77162 need remove atom 77165 need remove atom 77167 need remove atom 77169 need remove atom 77170 need remove atom 77171 need remove atom 77174 need remove atom 77177 need remove atom 77179 need remove atom 77181 need remove atom 77182 need remove atom 77183 need remove atom 77186 need remove atom 77189 need remove atom 77191 need remove atom 77193 need remove atom 77194 need remove atom 77195 need remove atom 77198 need remove atom 77201 need remove atom 77203 need remove atom 77205 need remove atom 77206 need remove atom 77207 need remove atom 77210 need remove atom 77213 need remove atom 77215 need remove atom 77217 need remove atom 77218 need remove atom 77219 need remove atom 77222 need remove atom 77225 need remove atom 77227 need remove atom 77229 need remove atom 77230 need remove atom 77231 need remove atom 77234 need remove atom 77237 need remove atom 77239 need remove atom 77241 need remove atom 77242 need remove atom 77243 need remove atom 77246 need remove atom 77249 need remove atom 77251 need remove atom 77253 need remove atom 77254 need remove atom 77255 need remove atom 77258 need remove atom 77261 need remove atom 77263 need remove atom 77265 need remove atom 77266 need remove atom 77267 need remove atom 77270 need remove atom 77273 need remove atom 77275 need remove atom 77277 need remove atom 77278 need remove atom 77279 need remove atom 77282 need remove atom 77285 need remove atom 77287 need remove atom 77289 need remove atom 77290 need remove atom 77291 need remove atom 77294 need remove atom 77297 need remove atom 77299 need remove atom 77301 need remove atom 77302 need remove atom 77303 need remove atom 77306 need remove atom 77309 need remove atom 77311 need remove atom 77313 need remove atom 77314 need remove atom 77315 need remove atom 77318 need remove atom 77321 need remove atom 77323 need remove atom 77325 need remove atom 77326 need remove atom 77327 need remove atom 77330 need remove atom 77333 need remove atom 77335 need remove atom 77337 need remove atom 77338 need remove atom 77339 need remove atom 77342 need remove atom 77345 need remove atom 77347 need remove atom 77349 need remove atom 77350 need remove atom 77351 need remove atom 77354 need remove atom 77357 need remove atom 77359 need remove atom 77361 need remove atom 77362 need remove atom 77363 need remove atom 77366 need remove atom 77369 need remove atom 77371 need remove atom 77373 need remove atom 77374 need remove atom 77375 need remove atom 77378 need remove atom 77381 need remove atom 77383 need remove atom 77385 need remove atom 77386 need remove atom 77387 need remove atom 77390 need remove atom 77393 need remove atom 77395 need remove atom 77397 need remove atom 77398 need remove atom 77399 need remove atom 77402 need remove atom 77405 need remove atom 77407 need remove atom 77409 need remove atom 77410 need remove atom 77411 need remove atom 77414 need remove atom 77417 need remove atom 77419 need remove atom 77421 need remove atom 77422 need remove atom 77423 need remove atom 77426 need remove atom 77429 need remove atom 77431 need remove atom 77433 need remove atom 77434 need remove atom 77435 need remove atom 77438 need remove atom 77441 need remove atom 77443 need remove atom 77445 need remove atom 77446 need remove atom 77447 need remove atom 77450 need remove atom 77453 need remove atom 77455 need remove atom 77457 need remove atom 77458 need remove atom 77459 need remove atom 77462 need remove atom 77465 need remove atom 77467 need remove atom 77469 need remove atom 77470 need remove atom 77471 need remove atom 77474 need remove atom 77477 need remove atom 77479 need remove atom 77481 need remove atom 77482 need remove atom 77483 need remove atom 77486 need remove atom 77489 need remove atom 77491 need remove atom 77493 need remove atom 77494 need remove atom 77495 need remove atom 77498 need remove atom 77501 need remove atom 77503 need remove atom 77505 need remove atom 77506 need remove atom 77507 need remove atom 77510 need remove atom 77513 need remove atom 77515 need remove atom 77517 need remove atom 77518 need remove atom 77519 need remove atom 77522 need remove atom 77525 need remove atom 77527 need remove atom 77529 need remove atom 77530 need remove atom 77531 need remove atom 77534 need remove atom 77537 need remove atom 77539 need remove atom 77541 need remove atom 77542 need remove atom 77543 need remove atom 77546 need remove atom 77549 need remove atom 77551 need remove atom 77553 need remove atom 77554 need remove atom 77555 need remove atom 77558 need remove atom 77561 need remove atom 77563 need remove atom 77565 need remove atom 77566 need remove atom 77567 need remove atom 77570 need remove atom 77573 need remove atom 77575 need remove atom 77577 need remove atom 77578 need remove atom 77579 need remove atom 77582 need remove atom 77585 need remove atom 77587 need remove atom 77589 need remove atom 77590 need remove atom 77591 need remove atom 77594 need remove atom 77597 need remove atom 77599 need remove atom 77601 need remove atom 77602 need remove atom 77603 need remove atom 77606 need remove atom 77609 need remove atom 77611 need remove atom 77613 need remove atom 77614 need remove atom 77615 need remove atom 77618 need remove atom 77621 need remove atom 77623 need remove atom 77625 need remove atom 77626 need remove atom 77627 need remove atom 77630 need remove atom 77633 need remove atom 77635 need remove atom 77637 need remove atom 77638 need remove atom 77639 need remove atom 77642 need remove atom 77645 need remove atom 77647 need remove atom 77649 need remove atom 77650 need remove atom 77651 need remove atom 77654 need remove atom 77657 need remove atom 77659 need remove atom 77661 need remove atom 77662 need remove atom 77663 need remove atom 77666 need remove atom 77669 need remove atom 77671 need remove atom 77673 need remove atom 77674 need remove atom 77675 need remove atom 77678 need remove atom 77681 need remove atom 77683 need remove atom 77685 need remove atom 77686 need remove atom 77687 need remove atom 77690 need remove atom 77693 need remove atom 77695 need remove atom 77697 need remove atom 77698 need remove atom 77699 need remove atom 77702 need remove atom 77705 need remove atom 77707 need remove atom 77709 need remove atom 77710 need remove atom 77711 need remove atom 77714 need remove atom 77717 need remove atom 77719 need remove atom 77721 need remove atom 77722 need remove atom 77723 need remove atom 77726 need remove atom 77729 need remove atom 77731 need remove atom 77733 need remove atom 77734 need remove atom 77735 need remove atom 77738 need remove atom 77741 need remove atom 77743 need remove atom 77745 need remove atom 77746 need remove atom 77747 need remove atom 77750 need remove atom 77753 need remove atom 77755 need remove atom 77757 need remove atom 77758 need remove atom 77759 need remove atom 77762 need remove atom 77765 need remove atom 77767 need remove atom 77769 need remove atom 77770 need remove atom 77771 need remove atom 77774 need remove atom 77777 need remove atom 77779 need remove atom 77781 need remove atom 77782 need remove atom 77783 need remove atom 77786 need remove atom 77789 need remove atom 77791 need remove atom 77793 need remove atom 77794 need remove atom 77795 need remove atom 77798 need remove atom 77801 need remove atom 77803 need remove atom 77805 need remove atom 77806 need remove atom 77807 need remove atom 77810 need remove atom 77813 need remove atom 77815 need remove atom 77817 need remove atom 77818 need remove atom 77819 need remove atom 77822 need remove atom 77825 need remove atom 77827 need remove atom 77829 need remove atom 77830 need remove atom 77831 need remove atom 77834 need remove atom 77837 need remove atom 77839 need remove atom 77841 need remove atom 77842 need remove atom 77843 need remove atom 77846 need remove atom 77849 need remove atom 77851 need remove atom 77853 need remove atom 77854 need remove atom 77855 need remove atom 77858 need remove atom 77861 need remove atom 77863 need remove atom 77865 need remove atom 77866 need remove atom 77867 need remove atom 77870 need remove atom 77873 need remove atom 77875 need remove atom 77877 need remove atom 77878 need remove atom 77879 need remove atom 77882 need remove atom 77885 need remove atom 77887 need remove atom 77889 need remove atom 77890 need remove atom 77891 need remove atom 77894 need remove atom 77897 need remove atom 77899 need remove atom 77901 need remove atom 77902 need remove atom 77903 need remove atom 77906 need remove atom 77909 need remove atom 77911 need remove atom 77913 need remove atom 77914 need remove atom 77915 need remove atom 77918 need remove atom 77921 need remove atom 77923 need remove atom 77925 need remove atom 77926 need remove atom 77927 need remove atom 77930 need remove atom 77933 need remove atom 77935 need remove atom 77937 need remove atom 77938 need remove atom 77939 need remove atom 77942 need remove atom 77945 need remove atom 77947 need remove atom 77949 need remove atom 77950 need remove atom 77951 need remove atom 77954 need remove atom 77957 need remove atom 77959 need remove atom 77961 need remove atom 77962 need remove atom 77963 need remove atom 77966 need remove atom 77969 need remove atom 77971 need remove atom 77973 need remove atom 77974 need remove atom 77975 need remove atom 77978 need remove atom 77981 need remove atom 77983 need remove atom 77985 need remove atom 77986 need remove atom 77987 need remove atom 77990 need remove atom 77993 need remove atom 77995 need remove atom 77997 need remove atom 77998 need remove atom 77999 need remove atom 78002 need remove atom 78005 need remove atom 78007 need remove atom 78009 need remove atom 78010 need remove atom 78011 need remove atom 78014 need remove atom 78017 need remove atom 78019 need remove atom 78021 need remove atom 78022 need remove atom 78023 need remove atom 78026 need remove atom 78029 need remove atom 78031 need remove atom 78033 need remove atom 78034 need remove atom 78035 need remove atom 78038 need remove atom 78045 need remove atom 78046 need remove atom 78050 need remove atom 78057 need remove atom 78058 need remove atom 78062 need remove atom 78069 need remove atom 78070 need remove atom 78074 need remove atom 78081 need remove atom 78082 need remove atom 78086 need remove atom 78093 need remove atom 78094 need remove atom 78098 need remove atom 78105 need remove atom 78106 need remove atom 78110 need remove atom 78117 need remove atom 78118 [I] need removenum=1239 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.5179292416e-01 1.7287440543e-01 0.0000000000e+00 dub= -5.7871775363e-01 1.7287828065e-01 0.0000000000e+00 duc= 5.5179449257e-01 -1.7510374105e-01 0.0000000000e+00 [I] overall tilt ux= -1.1305106778e+00 3.8752154377e-06 0.0000000000e+00 uy= 1.5684118467e-06 -3.4797814648e-01 0.0000000000e+00 [I] storedr[0]= -1.4585263633e-02 -1.1137367019e-03 0.0000000000e+00 [I] originally 158592 atoms [I] insert 0 atoms [I] now 158592 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 158592 atoms [I] remove 1239 atoms [I] now 157353 atoms [I] NP=157353 n=157353 [I] ASSIGN finalcnfile = dipole_5.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.5.lammps [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Jun 14 11:42:03 2023 CPU time spent: 13.374850 s Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2675, in msg = cr.run_length_control( File "/usr/local/lib/python3.8/dist-packages/convergence/timeseries.py", line 1071, in run_length_control msg += 'for variable number {},\n'.format(i + 1) UnboundLocalError: local variable 'msg' referenced before assignment During handling of the above exception, another exception occurred: Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2689, in raise cr.CVGError(msg) convergence.err.CVGError: ERROR(@): local variable 'msg' referenced before assignment Command exited with non-zero status 1 {"realtime":2444.41,"usertime":5616.28,"systime":71.32,"memmax":143904,"memavg":0}