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 = Sat Aug 26 11:09:16 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 2 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 12 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=1632 [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) = 0.073529411764706 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.029411764705882 [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= 7.3529411765e-02 0.0000000000e+00 2.9411764706e-02 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=3.661838e+01 pxpb=0.000000e+00 pypb=5.328757e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 250 need remove atom 265 need remove atom 271 need remove atom 318 need remove atom 326 need remove atom 333 need remove atom 337 need remove atom 338 need remove atom 339 need remove atom 386 need remove atom 394 need remove atom 401 need remove atom 405 need remove atom 406 need remove atom 407 need remove atom 454 need remove atom 462 need remove atom 469 need remove atom 473 need remove atom 474 need remove atom 475 need remove atom 522 need remove atom 530 need remove atom 537 need remove atom 541 need remove atom 542 need remove atom 543 need remove atom 590 need remove atom 598 need remove atom 605 need remove atom 609 need remove atom 610 need remove atom 611 need remove atom 666 need remove atom 677 need remove atom 678 need remove atom 1023 need remove atom 1035 need remove atom 1088 need remove atom 1089 need remove atom 1091 need remove atom 1103 need remove atom 1156 need remove atom 1157 need remove atom 1159 need remove atom 1171 need remove atom 1224 need remove atom 1225 need remove atom 1227 need remove atom 1239 need remove atom 1292 need remove atom 1293 need remove atom 1295 need remove atom 1307 need remove atom 1360 need remove atom 1361 need remove atom 1363 need remove atom 1375 need remove atom 1428 need remove atom 1429 [I] need removenum=60 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4160859895e-01 1.7276488939e-01 5.8302011278e-02 dub= -5.6773975952e-01 1.7276813627e-01 -5.9259080802e-02 duc= 5.4161019250e-01 -1.7485642749e-01 5.8302199544e-02 [I] overall tilt ux= -1.1093483585e+00 3.2468802086e-06 -1.1756109208e-01 uy= 1.5935498410e-06 -3.4762131688e-01 1.8826613483e-07 [I] storedr[0]= -1.5967752852e-02 -1.0467633176e-03 5.4245061778e-04 [I] originally 1632 atoms [I] insert 0 atoms [I] now 1632 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1632 atoms [I] remove 60 atoms [I] now 1572 atoms [I] NP=1572 n=1572 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 11:09:16 2023 CPU time spent: 0.139173 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 = Sat Aug 26 11:26:18 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=3876 [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) = 0.049019607843137 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.029411764705882 [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= 4.9019607843e-02 0.0000000000e+00 2.9411764706e-02 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=5.492756e+01 pxpb=0.000000e+00 pypb=8.437198e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1645 need remove atom 1652 need remove atom 1654 need remove atom 1655 need remove atom 1662 need remove atom 1663 need remove atom 1670 need remove atom 1671 need remove atom 1679 need remove atom 1681 need remove atom 1713 need remove atom 1720 need remove atom 1722 need remove atom 1723 need remove atom 1730 need remove atom 1731 need remove atom 1738 need remove atom 1739 need remove atom 1747 need remove atom 1749 need remove atom 1781 need remove atom 1788 need remove atom 1790 need remove atom 1791 need remove atom 1798 need remove atom 1799 need remove atom 1806 need remove atom 1807 need remove atom 1815 need remove atom 1817 need remove atom 1849 need remove atom 1856 need remove atom 1858 need remove atom 1859 need remove atom 1866 need remove atom 1867 need remove atom 1874 need remove atom 1875 need remove atom 1883 need remove atom 1885 need remove atom 1917 need remove atom 1924 need remove atom 1926 need remove atom 1927 need remove atom 1934 need remove atom 1935 need remove atom 1942 need remove atom 1943 need remove atom 1951 need remove atom 1953 need remove atom 1985 need remove atom 1992 need remove atom 1994 need remove atom 1995 need remove atom 2002 need remove atom 2003 need remove atom 2010 need remove atom 2011 need remove atom 2019 need remove atom 2021 need remove atom 2053 need remove atom 2060 need remove atom 2062 need remove atom 2063 need remove atom 2070 need remove atom 2071 need remove atom 2078 need remove atom 2079 need remove atom 2087 need remove atom 2089 need remove atom 2121 need remove atom 2128 need remove atom 2130 need remove atom 2131 need remove atom 2138 need remove atom 2139 need remove atom 2146 need remove atom 2147 need remove atom 2155 need remove atom 2157 need remove atom 2189 need remove atom 2196 need remove atom 2198 need remove atom 2199 need remove atom 2206 need remove atom 2207 need remove atom 2214 need remove atom 2215 need remove atom 2223 need remove atom 2225 need remove atom 2257 need remove atom 2274 need remove atom 2275 need remove atom 2291 need remove atom 2293 [I] need removenum=95 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4909994972e-01 1.7022194573e-01 5.9713518974e-02 dub= -5.7603992396e-01 1.7022610648e-01 -6.0880314926e-02 duc= 5.4910147742e-01 -1.7249789968e-01 5.9713709672e-02 [I] overall tilt ux= -1.1251398737e+00 4.1607569305e-06 -1.2059383390e-01 uy= 1.5276996647e-06 -3.4271984541e-01 1.9069818698e-07 [I] storedr[0]= -1.5643710679e-02 -1.1378331132e-03 2.5240287468e-05 [I] originally 3876 atoms [I] insert 0 atoms [I] now 3876 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3876 atoms [I] remove 95 atoms [I] now 3781 atoms [I] NP=3781 n=3781 [I] ASSIGN finalcnfile = dipole_1.2.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.2.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.2.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 11:26:19 2023 CPU time spent: 0.329656 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 = Sat Aug 26 12:21:46 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=7752 [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) = 0.049019607843137 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [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= 4.9019607843e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=5.492756e+01 pxpb=0.000000e+00 pypb=8.437198e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3277 need remove atom 3284 need remove atom 3286 need remove atom 3287 need remove atom 3294 need remove atom 3295 need remove atom 3302 need remove atom 3303 need remove atom 3311 need remove atom 3313 need remove atom 3345 need remove atom 3352 need remove atom 3354 need remove atom 3355 need remove atom 3362 need remove atom 3363 need remove atom 3370 need remove atom 3371 need remove atom 3379 need remove atom 3381 need remove atom 3413 need remove atom 3420 need remove atom 3422 need remove atom 3423 need remove atom 3430 need remove atom 3431 need remove atom 3438 need remove atom 3439 need remove atom 3447 need remove atom 3449 need remove atom 3481 need remove atom 3488 need remove atom 3490 need remove atom 3491 need remove atom 3498 need remove atom 3499 need remove atom 3506 need remove atom 3507 need remove atom 3515 need remove atom 3517 need remove atom 3549 need remove atom 3556 need remove atom 3558 need remove atom 3559 need remove atom 3566 need remove atom 3567 need remove atom 3574 need remove atom 3575 need remove atom 3583 need remove atom 3585 need remove atom 3617 need remove atom 3624 need remove atom 3626 need remove atom 3627 need remove atom 3634 need remove atom 3635 need remove atom 3642 need remove atom 3643 need remove atom 3651 need remove atom 3653 need remove atom 3685 need remove atom 3692 need remove atom 3694 need remove atom 3695 need remove atom 3702 need remove atom 3703 need remove atom 3710 need remove atom 3711 need remove atom 3719 need remove atom 3721 need remove atom 3753 need remove atom 3760 need remove atom 3762 need remove atom 3763 need remove atom 3770 need remove atom 3771 need remove atom 3778 need remove atom 3779 need remove atom 3787 need remove atom 3789 need remove atom 3821 need remove atom 3828 need remove atom 3830 need remove atom 3831 need remove atom 3838 need remove atom 3839 need remove atom 3846 need remove atom 3847 need remove atom 3855 need remove atom 3857 need remove atom 3889 need remove atom 3896 need remove atom 3898 need remove atom 3899 need remove atom 3906 need remove atom 3907 need remove atom 3914 need remove atom 3915 need remove atom 3923 need remove atom 3925 need remove atom 3957 need remove atom 3964 need remove atom 3966 need remove atom 3967 need remove atom 3974 need remove atom 3975 need remove atom 3982 need remove atom 3983 need remove atom 3991 need remove atom 3993 need remove atom 4025 need remove atom 4032 need remove atom 4034 need remove atom 4035 need remove atom 4042 need remove atom 4043 need remove atom 4050 need remove atom 4051 need remove atom 4059 need remove atom 4061 need remove atom 4093 need remove atom 4100 need remove atom 4102 need remove atom 4103 need remove atom 4110 need remove atom 4111 need remove atom 4118 need remove atom 4119 need remove atom 4127 need remove atom 4129 need remove atom 4161 need remove atom 4168 need remove atom 4170 need remove atom 4171 need remove atom 4178 need remove atom 4179 need remove atom 4186 need remove atom 4187 need remove atom 4195 need remove atom 4197 need remove atom 4229 need remove atom 4236 need remove atom 4238 need remove atom 4239 need remove atom 4246 need remove atom 4247 need remove atom 4254 need remove atom 4255 need remove atom 4263 need remove atom 4265 need remove atom 4297 need remove atom 4304 need remove atom 4306 need remove atom 4307 need remove atom 4314 need remove atom 4315 need remove atom 4322 need remove atom 4323 need remove atom 4331 need remove atom 4333 need remove atom 4365 need remove atom 4372 need remove atom 4374 need remove atom 4375 need remove atom 4382 need remove atom 4383 need remove atom 4390 need remove atom 4391 need remove atom 4399 need remove atom 4401 need remove atom 4433 need remove atom 4440 need remove atom 4442 need remove atom 4443 need remove atom 4450 need remove atom 4451 need remove atom 4458 need remove atom 4459 need remove atom 4467 need remove atom 4469 need remove atom 4501 need remove atom 4518 need remove atom 4519 need remove atom 4535 need remove atom 4537 need remove atom 4569 need remove atom 4586 need remove atom 4587 need remove atom 4603 need remove atom 4605 [I] need removenum=190 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4909994972e-01 1.7022194573e-01 5.9713518974e-02 dub= -5.7603992396e-01 1.7022610648e-01 -6.0880314926e-02 duc= 5.4910147742e-01 -1.7249789968e-01 5.9713709672e-02 [I] overall tilt ux= -1.1251398737e+00 4.1607569305e-06 -1.2059383390e-01 uy= 1.5276996647e-06 -3.4271984541e-01 1.9069818698e-07 [I] storedr[0]= -1.5643710679e-02 -1.1378331132e-03 2.5240287468e-05 [I] originally 7752 atoms [I] insert 0 atoms [I] now 7752 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7752 atoms [I] remove 190 atoms [I] now 7562 atoms [I] NP=7562 n=7562 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 12:21:46 2023 CPU time spent: 0.633292 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 = Sat Aug 26 14:39:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 25 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=13600 [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) = 0.036764705882353 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [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= 3.6764705882e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=7.323675e+01 pxpb=0.000000e+00 pypb=1.110158e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4262 need remove atom 4277 need remove atom 4283 need remove atom 4330 need remove atom 4345 need remove atom 4351 need remove atom 4398 need remove atom 4406 need remove atom 4413 need remove atom 4417 need remove atom 4418 need remove atom 4419 need remove atom 4466 need remove atom 4474 need remove atom 4481 need remove atom 4485 need remove atom 4486 need remove atom 4487 need remove atom 4534 need remove atom 4542 need remove atom 4549 need remove atom 4553 need remove atom 4554 need remove atom 4555 need remove atom 4602 need remove atom 4610 need remove atom 4617 need remove atom 4621 need remove atom 4622 need remove atom 4623 need remove atom 4670 need remove atom 4678 need remove atom 4685 need remove atom 4689 need remove atom 4690 need remove atom 4691 need remove atom 4738 need remove atom 4746 need remove atom 4753 need remove atom 4757 need remove atom 4758 need remove atom 4759 need remove atom 4806 need remove atom 4814 need remove atom 4821 need remove atom 4825 need remove atom 4826 need remove atom 4827 need remove atom 4874 need remove atom 4882 need remove atom 4889 need remove atom 4893 need remove atom 4894 need remove atom 4895 need remove atom 4942 need remove atom 4950 need remove atom 4957 need remove atom 4961 need remove atom 4962 need remove atom 4963 need remove atom 5010 need remove atom 5018 need remove atom 5025 need remove atom 5029 need remove atom 5030 need remove atom 5031 need remove atom 5078 need remove atom 5086 need remove atom 5093 need remove atom 5097 need remove atom 5098 need remove atom 5099 need remove atom 5146 need remove atom 5154 need remove atom 5161 need remove atom 5165 need remove atom 5166 need remove atom 5167 need remove atom 5214 need remove atom 5222 need remove atom 5229 need remove atom 5233 need remove atom 5234 need remove atom 5235 need remove atom 5282 need remove atom 5290 need remove atom 5297 need remove atom 5301 need remove atom 5302 need remove atom 5303 need remove atom 5350 need remove atom 5358 need remove atom 5365 need remove atom 5369 need remove atom 5370 need remove atom 5371 need remove atom 5418 need remove atom 5426 need remove atom 5433 need remove atom 5437 need remove atom 5438 need remove atom 5439 need remove atom 5486 need remove atom 5494 need remove atom 5501 need remove atom 5505 need remove atom 5506 need remove atom 5507 need remove atom 5554 need remove atom 5562 need remove atom 5569 need remove atom 5573 need remove atom 5574 need remove atom 5575 need remove atom 5622 need remove atom 5630 need remove atom 5637 need remove atom 5641 need remove atom 5642 need remove atom 5643 need remove atom 5690 need remove atom 5698 need remove atom 5705 need remove atom 5709 need remove atom 5710 need remove atom 5711 need remove atom 5758 need remove atom 5766 need remove atom 5773 need remove atom 5777 need remove atom 5778 need remove atom 5779 need remove atom 5826 need remove atom 5834 need remove atom 5841 need remove atom 5845 need remove atom 5846 need remove atom 5847 need remove atom 5894 need remove atom 5902 need remove atom 5909 need remove atom 5913 need remove atom 5914 need remove atom 5915 need remove atom 5962 need remove atom 5970 need remove atom 5977 need remove atom 5981 need remove atom 5982 need remove atom 5983 need remove atom 7619 need remove atom 7631 need remove atom 7687 need remove atom 7699 need remove atom 7752 need remove atom 7753 need remove atom 7755 need remove atom 7767 need remove atom 7820 need remove atom 7821 need remove atom 7823 need remove atom 7835 need remove atom 7888 need remove atom 7889 need remove atom 7891 need remove atom 7903 need remove atom 7956 need remove atom 7957 need remove atom 7959 need remove atom 7971 need remove atom 8024 need remove atom 8025 need remove atom 8027 need remove atom 8039 need remove atom 8092 need remove atom 8093 need remove atom 8095 need remove atom 8107 need remove atom 8160 need remove atom 8161 need remove atom 8163 need remove atom 8175 need remove atom 8228 need remove atom 8229 need remove atom 8231 need remove atom 8243 need remove atom 8296 need remove atom 8297 need remove atom 8299 need remove atom 8311 need remove atom 8364 need remove atom 8365 need remove atom 8367 need remove atom 8379 need remove atom 8432 need remove atom 8433 need remove atom 8435 need remove atom 8447 need remove atom 8500 need remove atom 8501 need remove atom 8503 need remove atom 8515 need remove atom 8568 need remove atom 8569 need remove atom 8571 need remove atom 8583 need remove atom 8636 need remove atom 8637 need remove atom 8639 need remove atom 8651 need remove atom 8704 need remove atom 8705 need remove atom 8707 need remove atom 8719 need remove atom 8772 need remove atom 8773 need remove atom 8775 need remove atom 8787 need remove atom 8840 need remove atom 8841 need remove atom 8843 need remove atom 8855 need remove atom 8908 need remove atom 8909 need remove atom 8911 need remove atom 8923 need remove atom 8976 need remove atom 8977 need remove atom 8979 need remove atom 8991 need remove atom 9044 need remove atom 9045 need remove atom 9047 need remove atom 9059 need remove atom 9112 need remove atom 9113 need remove atom 9115 need remove atom 9127 need remove atom 9180 need remove atom 9181 need remove atom 9183 need remove atom 9195 need remove atom 9248 need remove atom 9249 need remove atom 9251 need remove atom 9263 need remove atom 9316 need remove atom 9317 need remove atom 9319 need remove atom 9331 [I] need removenum=250 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4730308454e-01 1.7084594894e-01 5.9370288014e-02 dub= -5.7406152496e-01 1.7084989919e-01 -6.0486404005e-02 duc= 5.4730462893e-01 -1.7307684713e-01 5.9370478201e-02 [I] overall tilt ux= -1.1213646095e+00 3.9502556659e-06 -1.1985669202e-01 uy= 1.5443919568e-06 -3.4392279607e-01 1.9018700499e-07 [I] storedr[0]= -1.4970694187e-02 -1.1148984115e-03 -8.8100061718e-05 [I] originally 13600 atoms [I] insert 0 atoms [I] now 13600 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 13600 atoms [I] remove 250 atoms [I] now 13350 atoms [I] NP=13350 n=13350 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 14:39:42 2023 CPU time spent: 1.125205 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 = Sat Aug 26 16:51:31 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 31 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=21080 [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) = 0.029411764705882 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [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= 2.9411764706e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=9.154594e+01 pxpb=0.000000e+00 pypb=1.376595e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 9533 need remove atom 9540 need remove atom 9541 need remove atom 9543 need remove atom 9548 need remove atom 9550 need remove atom 9551 need remove atom 9558 need remove atom 9559 need remove atom 9567 need remove atom 9601 need remove atom 9608 need remove atom 9609 need remove atom 9611 need remove atom 9616 need remove atom 9618 need remove atom 9619 need remove atom 9626 need remove atom 9627 need remove atom 9635 need remove atom 9669 need remove atom 9676 need remove atom 9677 need remove atom 9679 need remove atom 9684 need remove atom 9686 need remove atom 9687 need remove atom 9694 need remove atom 9695 need remove atom 9703 need remove atom 9737 need remove atom 9744 need remove atom 9745 need remove atom 9747 need remove atom 9752 need remove atom 9754 need remove atom 9755 need remove atom 9762 need remove atom 9763 need remove atom 9771 need remove atom 9805 need remove atom 9812 need remove atom 9813 need remove atom 9815 need remove atom 9820 need remove atom 9822 need remove atom 9823 need remove atom 9830 need remove atom 9831 need remove atom 9839 need remove atom 9873 need remove atom 9880 need remove atom 9881 need remove atom 9883 need remove atom 9888 need remove atom 9890 need remove atom 9891 need remove atom 9898 need remove atom 9899 need remove atom 9907 need remove atom 9941 need remove atom 9948 need remove atom 9949 need remove atom 9951 need remove atom 9956 need remove atom 9958 need remove atom 9959 need remove atom 9966 need remove atom 9967 need remove atom 9975 need remove atom 10009 need remove atom 10016 need remove atom 10017 need remove atom 10019 need remove atom 10024 need remove atom 10026 need remove atom 10027 need remove atom 10034 need remove atom 10035 need remove atom 10043 need remove atom 10077 need remove atom 10084 need remove atom 10085 need remove atom 10087 need remove atom 10092 need remove atom 10094 need remove atom 10095 need remove atom 10102 need remove atom 10103 need remove atom 10111 need remove atom 10145 need remove atom 10152 need remove atom 10153 need remove atom 10155 need remove atom 10160 need remove atom 10162 need remove atom 10163 need remove atom 10170 need remove atom 10171 need remove atom 10179 need remove atom 10213 need remove atom 10220 need remove atom 10221 need remove atom 10223 need remove atom 10228 need remove atom 10230 need remove atom 10231 need remove atom 10238 need remove atom 10239 need remove atom 10247 need remove atom 10281 need remove atom 10288 need remove atom 10289 need remove atom 10291 need remove atom 10296 need remove atom 10298 need remove atom 10299 need remove atom 10306 need remove atom 10307 need remove atom 10315 need remove atom 10349 need remove atom 10356 need remove atom 10357 need remove atom 10359 need remove atom 10364 need remove atom 10366 need remove atom 10367 need remove atom 10374 need remove atom 10375 need remove atom 10383 need remove atom 10417 need remove atom 10424 need remove atom 10425 need remove atom 10427 need remove atom 10432 need remove atom 10434 need remove atom 10435 need remove atom 10442 need remove atom 10443 need remove atom 10451 need remove atom 10485 need remove atom 10492 need remove atom 10493 need remove atom 10495 need remove atom 10500 need remove atom 10502 need remove atom 10503 need remove atom 10510 need remove atom 10511 need remove atom 10519 need remove atom 10553 need remove atom 10560 need remove atom 10561 need remove atom 10563 need remove atom 10568 need remove atom 10570 need remove atom 10571 need remove atom 10578 need remove atom 10579 need remove atom 10587 need remove atom 10621 need remove atom 10628 need remove atom 10629 need remove atom 10631 need remove atom 10636 need remove atom 10638 need remove atom 10639 need remove atom 10646 need remove atom 10647 need remove atom 10655 need remove atom 10689 need remove atom 10696 need remove atom 10697 need remove atom 10699 need remove atom 10704 need remove atom 10706 need remove atom 10707 need remove atom 10714 need remove atom 10715 need remove atom 10723 need remove atom 10757 need remove atom 10764 need remove atom 10765 need remove atom 10767 need remove atom 10772 need remove atom 10774 need remove atom 10775 need remove atom 10782 need remove atom 10783 need remove atom 10791 need remove atom 10825 need remove atom 10832 need remove atom 10833 need remove atom 10835 need remove atom 10840 need remove atom 10842 need remove atom 10843 need remove atom 10850 need remove atom 10851 need remove atom 10859 need remove atom 10893 need remove atom 10900 need remove atom 10901 need remove atom 10903 need remove atom 10908 need remove atom 10910 need remove atom 10911 need remove atom 10918 need remove atom 10919 need remove atom 10927 need remove atom 10961 need remove atom 10968 need remove atom 10969 need remove atom 10971 need remove atom 10976 need remove atom 10978 need remove atom 10979 need remove atom 10986 need remove atom 10987 need remove atom 10995 need remove atom 11029 need remove atom 11036 need remove atom 11037 need remove atom 11039 need remove atom 11044 need remove atom 11046 need remove atom 11047 need remove atom 11054 need remove atom 11055 need remove atom 11063 need remove atom 11097 need remove atom 11104 need remove atom 11105 need remove atom 11107 need remove atom 11112 need remove atom 11114 need remove atom 11115 need remove atom 11122 need remove atom 11123 need remove atom 11131 need remove atom 11165 need remove atom 11172 need remove atom 11173 need remove atom 11175 need remove atom 11180 need remove atom 11182 need remove atom 11183 need remove atom 11190 need remove atom 11191 need remove atom 11199 need remove atom 11233 need remove atom 11240 need remove atom 11241 need remove atom 11243 need remove atom 11248 need remove atom 11250 need remove atom 11251 need remove atom 11258 need remove atom 11259 need remove atom 11267 need remove atom 11301 need remove atom 11308 need remove atom 11309 need remove atom 11311 need remove atom 11316 need remove atom 11318 need remove atom 11319 need remove atom 11326 need remove atom 11327 need remove atom 11335 need remove atom 11369 need remove atom 11376 need remove atom 11377 need remove atom 11379 need remove atom 11384 need remove atom 11386 need remove atom 11387 need remove atom 11394 need remove atom 11395 need remove atom 11403 need remove atom 11437 need remove atom 11444 need remove atom 11445 need remove atom 11447 need remove atom 11452 need remove atom 11454 need remove atom 11455 need remove atom 11462 need remove atom 11463 need remove atom 11471 need remove atom 11505 need remove atom 11512 need remove atom 11513 need remove atom 11515 need remove atom 11520 need remove atom 11522 need remove atom 11523 need remove atom 11530 need remove atom 11531 need remove atom 11539 need remove atom 11573 need remove atom 11588 need remove atom 11590 need remove atom 11591 need remove atom 11607 need remove atom 11641 need remove atom 11656 need remove atom 11658 need remove atom 11659 need remove atom 11675 [I] need removenum=310 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4620136039e-01 1.7122419856e-01 5.9161323703e-02 dub= -5.7284450815e-01 1.7122801691e-01 -6.0246477451e-02 duc= 5.4620291474e-01 -1.7342773024e-01 5.9161513554e-02 [I] overall tilt ux= -1.1190458685e+00 3.8183436174e-06 -1.1940780115e-01 uy= 1.5543473065e-06 -3.4465192881e-01 1.8985029625e-07 [I] storedr[0]= -1.4574451345e-02 -1.1009785566e-03 -1.6001570152e-04 [I] originally 21080 atoms [I] insert 0 atoms [I] now 21080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 21080 atoms [I] remove 310 atoms [I] now 20770 atoms [I] NP=20770 n=20770 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 16:51:33 2023 CPU time spent: 1.783686 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 = Sat Aug 26 17:55:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 37 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=45288 [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) = 0.024509803921569 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0098039215686275 [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= 2.4509803922e-02 0.0000000000e+00 9.8039215686e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=1.098551e+02 pxpb=0.000000e+00 pypb=1.643033e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 16978 need remove atom 16991 need remove atom 16993 need remove atom 16999 need remove atom 17046 need remove atom 17059 need remove atom 17061 need remove atom 17067 need remove atom 17114 need remove atom 17127 need remove atom 17129 need remove atom 17135 need remove atom 17182 need remove atom 17190 need remove atom 17191 need remove atom 17195 need remove atom 17197 need remove atom 17201 need remove atom 17202 need remove atom 17203 need remove atom 17250 need remove atom 17258 need remove atom 17259 need remove atom 17263 need remove atom 17265 need remove atom 17269 need remove atom 17270 need remove atom 17271 need remove atom 17318 need remove atom 17326 need remove atom 17327 need remove atom 17331 need remove atom 17333 need remove atom 17337 need remove atom 17338 need remove atom 17339 need remove atom 17386 need remove atom 17394 need remove atom 17395 need remove atom 17399 need remove atom 17401 need remove atom 17405 need remove atom 17406 need remove atom 17407 need remove atom 17454 need remove atom 17462 need remove atom 17463 need remove atom 17467 need remove atom 17469 need remove atom 17473 need remove atom 17474 need remove atom 17475 need remove atom 17522 need remove atom 17530 need remove atom 17531 need remove atom 17535 need remove atom 17537 need remove atom 17541 need remove atom 17542 need remove atom 17543 need remove atom 17590 need remove atom 17598 need remove atom 17599 need remove atom 17603 need remove atom 17605 need remove atom 17609 need remove atom 17610 need remove atom 17611 need remove atom 17658 need remove atom 17666 need remove atom 17667 need remove atom 17671 need remove atom 17673 need remove atom 17677 need remove atom 17678 need remove atom 17679 need remove atom 17726 need remove atom 17734 need remove atom 17735 need remove atom 17739 need remove atom 17741 need remove atom 17745 need remove atom 17746 need remove atom 17747 need remove atom 17794 need remove atom 17802 need remove atom 17803 need remove atom 17807 need remove atom 17809 need remove atom 17813 need remove atom 17814 need remove atom 17815 need remove atom 17862 need remove atom 17870 need remove atom 17871 need remove atom 17875 need remove atom 17877 need remove atom 17881 need remove atom 17882 need remove atom 17883 need remove atom 17930 need remove atom 17938 need remove atom 17939 need remove atom 17943 need remove atom 17945 need remove atom 17949 need remove atom 17950 need remove atom 17951 need remove atom 17998 need remove atom 18006 need remove atom 18007 need remove atom 18011 need remove atom 18013 need remove atom 18017 need remove atom 18018 need remove atom 18019 need remove atom 18066 need remove atom 18074 need remove atom 18075 need remove atom 18079 need remove atom 18081 need remove atom 18085 need remove atom 18086 need remove atom 18087 need remove atom 18134 need remove atom 18142 need remove atom 18143 need remove atom 18147 need remove atom 18149 need remove atom 18153 need remove atom 18154 need remove atom 18155 need remove atom 18202 need remove atom 18210 need remove atom 18211 need remove atom 18215 need remove atom 18217 need remove atom 18221 need remove atom 18222 need remove atom 18223 need remove atom 18270 need remove atom 18278 need remove atom 18279 need remove atom 18283 need remove atom 18285 need remove atom 18289 need remove atom 18290 need remove atom 18291 need remove atom 18338 need remove atom 18346 need remove atom 18347 need remove atom 18351 need remove atom 18353 need remove atom 18357 need remove atom 18358 need remove atom 18359 need remove atom 18406 need remove atom 18414 need remove atom 18415 need remove atom 18419 need remove atom 18421 need remove atom 18425 need remove atom 18426 need remove atom 18427 need remove atom 18474 need remove atom 18482 need remove atom 18483 need remove atom 18487 need remove atom 18489 need remove atom 18493 need remove atom 18494 need remove atom 18495 need remove atom 18542 need remove atom 18550 need remove atom 18551 need remove atom 18555 need remove atom 18557 need remove atom 18561 need remove atom 18562 need remove atom 18563 need remove atom 18610 need remove atom 18618 need remove atom 18619 need remove atom 18623 need remove atom 18625 need remove atom 18629 need remove atom 18630 need remove atom 18631 need remove atom 18678 need remove atom 18686 need remove atom 18687 need remove atom 18691 need remove atom 18693 need remove atom 18697 need remove atom 18698 need remove atom 18699 need remove atom 18746 need remove atom 18754 need remove atom 18755 need remove atom 18759 need remove atom 18761 need remove atom 18765 need remove atom 18766 need remove atom 18767 need remove atom 18814 need remove atom 18822 need remove atom 18823 need remove atom 18827 need remove atom 18829 need remove atom 18833 need remove atom 18834 need remove atom 18835 need remove atom 18882 need remove atom 18890 need remove atom 18891 need remove atom 18895 need remove atom 18897 need remove atom 18901 need remove atom 18902 need remove atom 18903 need remove atom 18950 need remove atom 18958 need remove atom 18959 need remove atom 18963 need remove atom 18965 need remove atom 18969 need remove atom 18970 need remove atom 18971 need remove atom 19018 need remove atom 19026 need remove atom 19027 need remove atom 19031 need remove atom 19033 need remove atom 19037 need remove atom 19038 need remove atom 19039 need remove atom 19086 need remove atom 19094 need remove atom 19095 need remove atom 19099 need remove atom 19101 need remove atom 19105 need remove atom 19106 need remove atom 19107 need remove atom 19154 need remove atom 19162 need remove atom 19163 need remove atom 19167 need remove atom 19169 need remove atom 19173 need remove atom 19174 need remove atom 19175 need remove atom 19222 need remove atom 19230 need remove atom 19231 need remove atom 19235 need remove atom 19237 need remove atom 19241 need remove atom 19242 need remove atom 19243 need remove atom 19290 need remove atom 19298 need remove atom 19299 need remove atom 19303 need remove atom 19305 need remove atom 19309 need remove atom 19310 need remove atom 19311 need remove atom 19358 need remove atom 19366 need remove atom 19367 need remove atom 19371 need remove atom 19373 need remove atom 19377 need remove atom 19378 need remove atom 19379 need remove atom 19426 need remove atom 19434 need remove atom 19435 need remove atom 19439 need remove atom 19441 need remove atom 19445 need remove atom 19446 need remove atom 19447 need remove atom 19494 need remove atom 19502 need remove atom 19503 need remove atom 19507 need remove atom 19509 need remove atom 19513 need remove atom 19514 need remove atom 19515 need remove atom 19562 need remove atom 19570 need remove atom 19571 need remove atom 19575 need remove atom 19577 need remove atom 19581 need remove atom 19582 need remove atom 19583 need remove atom 19630 need remove atom 19638 need remove atom 19639 need remove atom 19643 need remove atom 19645 need remove atom 19649 need remove atom 19650 need remove atom 19651 need remove atom 19698 need remove atom 19706 need remove atom 19707 need remove atom 19711 need remove atom 19713 need remove atom 19717 need remove atom 19718 need remove atom 19719 need remove atom 19766 need remove atom 19774 need remove atom 19775 need remove atom 19779 need remove atom 19781 need remove atom 19785 need remove atom 19786 need remove atom 19787 need remove atom 19834 need remove atom 19842 need remove atom 19843 need remove atom 19847 need remove atom 19849 need remove atom 19853 need remove atom 19854 need remove atom 19855 need remove atom 19902 need remove atom 19910 need remove atom 19911 need remove atom 19915 need remove atom 19917 need remove atom 19921 need remove atom 19922 need remove atom 19923 need remove atom 19970 need remove atom 19978 need remove atom 19979 need remove atom 19983 need remove atom 19985 need remove atom 19989 need remove atom 19990 need remove atom 19991 need remove atom 20038 need remove atom 20046 need remove atom 20047 need remove atom 20051 need remove atom 20053 need remove atom 20057 need remove atom 20058 need remove atom 20059 need remove atom 20106 need remove atom 20114 need remove atom 20115 need remove atom 20119 need remove atom 20121 need remove atom 20125 need remove atom 20126 need remove atom 20127 need remove atom 20174 need remove atom 20182 need remove atom 20183 need remove atom 20187 need remove atom 20189 need remove atom 20193 need remove atom 20194 need remove atom 20195 need remove atom 20242 need remove atom 20250 need remove atom 20251 need remove atom 20255 need remove atom 20257 need remove atom 20261 need remove atom 20262 need remove atom 20263 need remove atom 20310 need remove atom 20318 need remove atom 20319 need remove atom 20323 need remove atom 20325 need remove atom 20329 need remove atom 20330 need remove atom 20331 need remove atom 20378 need remove atom 20386 need remove atom 20387 need remove atom 20391 need remove atom 20393 need remove atom 20397 need remove atom 20398 need remove atom 20399 need remove atom 20446 need remove atom 20454 need remove atom 20455 need remove atom 20459 need remove atom 20461 need remove atom 20465 need remove atom 20466 need remove atom 20467 need remove atom 20514 need remove atom 20522 need remove atom 20523 need remove atom 20527 need remove atom 20529 need remove atom 20533 need remove atom 20534 need remove atom 20535 need remove atom 20582 need remove atom 20590 need remove atom 20591 need remove atom 20595 need remove atom 20597 need remove atom 20601 need remove atom 20602 need remove atom 20603 need remove atom 20650 need remove atom 20658 need remove atom 20659 need remove atom 20663 need remove atom 20665 need remove atom 20669 need remove atom 20670 need remove atom 20671 need remove atom 20718 need remove atom 20726 need remove atom 20727 need remove atom 20731 need remove atom 20733 need remove atom 20737 need remove atom 20738 need remove atom 20739 need remove atom 20786 need remove atom 20794 need remove atom 20795 need remove atom 20799 need remove atom 20801 need remove atom 20805 need remove atom 20806 need remove atom 20807 need remove atom 24483 need remove atom 24551 need remove atom 24619 need remove atom 24685 need remove atom 24687 need remove atom 24753 need remove atom 24755 need remove atom 24821 need remove atom 24823 need remove atom 24889 need remove atom 24891 need remove atom 24957 need remove atom 24959 need remove atom 25025 need remove atom 25027 need remove atom 25093 need remove atom 25095 need remove atom 25161 need remove atom 25163 need remove atom 25229 need remove atom 25231 need remove atom 25297 need remove atom 25299 need remove atom 25365 need remove atom 25367 need remove atom 25433 need remove atom 25435 need remove atom 25501 need remove atom 25503 need remove atom 25569 need remove atom 25571 need remove atom 25637 need remove atom 25639 need remove atom 25705 need remove atom 25707 need remove atom 25773 need remove atom 25775 need remove atom 25841 need remove atom 25843 need remove atom 25909 need remove atom 25911 need remove atom 25977 need remove atom 25979 need remove atom 26045 need remove atom 26047 need remove atom 26113 need remove atom 26115 need remove atom 26181 need remove atom 26183 need remove atom 26249 need remove atom 26251 need remove atom 26317 need remove atom 26319 need remove atom 26385 need remove atom 26387 need remove atom 26453 need remove atom 26455 need remove atom 26521 need remove atom 26523 need remove atom 26589 need remove atom 26591 need remove atom 26657 need remove atom 26659 need remove atom 26725 need remove atom 26727 need remove atom 26793 need remove atom 26795 need remove atom 26861 need remove atom 26863 need remove atom 26929 need remove atom 26931 need remove atom 26997 need remove atom 26999 need remove atom 27065 need remove atom 27067 need remove atom 27133 need remove atom 27135 need remove atom 27201 need remove atom 27203 need remove atom 27269 need remove atom 27271 need remove atom 27337 need remove atom 27339 need remove atom 27405 need remove atom 27407 need remove atom 27473 need remove atom 27475 need remove atom 27541 need remove atom 27543 need remove atom 27609 need remove atom 27611 need remove atom 27677 need remove atom 27679 need remove atom 27745 need remove atom 27747 need remove atom 27813 need remove atom 27815 need remove atom 27881 need remove atom 27883 need remove atom 27949 need remove atom 27951 need remove atom 28017 need remove atom 28019 need remove atom 28085 need remove atom 28087 need remove atom 28153 need remove atom 28155 need remove atom 28221 need remove atom 28223 need remove atom 28289 need remove atom 28291 [I] need removenum=555 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4545680232e-01 1.7147793851e-01 5.9020732565e-02 dub= -5.7202035046e-01 1.7148166653e-01 -6.0085011649e-02 duc= 5.4545836328e-01 -1.7366308618e-01 5.9020922178e-02 [I] overall tilt ux= -1.1174771528e+00 3.7280157026e-06 -1.1910574421e-01 uy= 1.5609546838e-06 -3.4514102469e-01 1.8961298464e-07 [I] storedr[0]= -1.4313941940e-02 -1.0916334013e-03 -2.0962864523e-04 [I] originally 45288 atoms [I] insert 0 atoms [I] now 45288 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 45288 atoms [I] remove 555 atoms [I] now 44733 atoms [I] NP=44733 n=44733 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 17:55:47 2023 CPU time spent: 3.817965 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 = Sat Aug 26 18:43:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=61404 [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) = 0.021008403361345 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0098039215686275 [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= 2.1008403361e-02 0.0000000000e+00 9.8039215686e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=1.281643e+02 pxpb=0.000000e+00 pypb=1.909471e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 28573 need remove atom 28580 need remove atom 28581 need remove atom 28583 need remove atom 28588 need remove atom 28590 need remove atom 28591 need remove atom 28598 need remove atom 28599 need remove atom 28607 need remove atom 28641 need remove atom 28648 need remove atom 28649 need remove atom 28651 need remove atom 28656 need remove atom 28658 need remove atom 28659 need remove atom 28666 need remove atom 28667 need remove atom 28675 need remove atom 28709 need remove atom 28716 need remove atom 28717 need remove atom 28719 need remove atom 28724 need remove atom 28726 need remove atom 28727 need remove atom 28734 need remove atom 28735 need remove atom 28743 need remove atom 28777 need remove atom 28784 need remove atom 28785 need remove atom 28787 need remove atom 28792 need remove atom 28794 need remove atom 28795 need remove atom 28802 need remove atom 28803 need remove atom 28811 need remove atom 28845 need remove atom 28852 need remove atom 28853 need remove atom 28855 need remove atom 28860 need remove atom 28862 need remove atom 28863 need remove atom 28870 need remove atom 28871 need remove atom 28879 need remove atom 28913 need remove atom 28920 need remove atom 28921 need remove atom 28923 need remove atom 28928 need remove atom 28930 need remove atom 28931 need remove atom 28938 need remove atom 28939 need remove atom 28947 need remove atom 28981 need remove atom 28988 need remove atom 28989 need remove atom 28991 need remove atom 28996 need remove atom 28998 need remove atom 28999 need remove atom 29006 need remove atom 29007 need remove atom 29015 need remove atom 29049 need remove atom 29056 need remove atom 29057 need remove atom 29059 need remove atom 29064 need remove atom 29066 need remove atom 29067 need remove atom 29074 need remove atom 29075 need remove atom 29083 need remove atom 29117 need remove atom 29124 need remove atom 29125 need remove atom 29127 need remove atom 29132 need remove atom 29134 need remove atom 29135 need remove atom 29142 need remove atom 29143 need remove atom 29151 need remove atom 29185 need remove atom 29192 need remove atom 29193 need remove atom 29195 need remove atom 29200 need remove atom 29202 need remove atom 29203 need remove atom 29210 need remove atom 29211 need remove atom 29219 need remove atom 29253 need remove atom 29260 need remove atom 29261 need remove atom 29263 need remove atom 29268 need remove atom 29270 need remove atom 29271 need remove atom 29278 need remove atom 29279 need remove atom 29287 need remove atom 29321 need remove atom 29328 need remove atom 29329 need remove atom 29331 need remove atom 29336 need remove atom 29338 need remove atom 29339 need remove atom 29346 need remove atom 29347 need remove atom 29355 need remove atom 29389 need remove atom 29396 need remove atom 29397 need remove atom 29399 need remove atom 29404 need remove atom 29406 need remove atom 29407 need remove atom 29414 need remove atom 29415 need remove atom 29423 need remove atom 29457 need remove atom 29464 need remove atom 29465 need remove atom 29467 need remove atom 29472 need remove atom 29474 need remove atom 29475 need remove atom 29482 need remove atom 29483 need remove atom 29491 need remove atom 29525 need remove atom 29532 need remove atom 29533 need remove atom 29535 need remove atom 29540 need remove atom 29542 need remove atom 29543 need remove atom 29550 need remove atom 29551 need remove atom 29559 need remove atom 29593 need remove atom 29600 need remove atom 29601 need remove atom 29603 need remove atom 29608 need remove atom 29610 need remove atom 29611 need remove atom 29618 need remove atom 29619 need remove atom 29627 need remove atom 29661 need remove atom 29668 need remove atom 29669 need remove atom 29671 need remove atom 29676 need remove atom 29678 need remove atom 29679 need remove atom 29686 need remove atom 29687 need remove atom 29695 need remove atom 29729 need remove atom 29736 need remove atom 29737 need remove atom 29739 need remove atom 29744 need remove atom 29746 need remove atom 29747 need remove atom 29754 need remove atom 29755 need remove atom 29763 need remove atom 29797 need remove atom 29804 need remove atom 29805 need remove atom 29807 need remove atom 29812 need remove atom 29814 need remove atom 29815 need remove atom 29822 need remove atom 29823 need remove atom 29831 need remove atom 29865 need remove atom 29872 need remove atom 29873 need remove atom 29875 need remove atom 29880 need remove atom 29882 need remove atom 29883 need remove atom 29890 need remove atom 29891 need remove atom 29899 need remove atom 29933 need remove atom 29940 need remove atom 29941 need remove atom 29943 need remove atom 29948 need remove atom 29950 need remove atom 29951 need remove atom 29958 need remove atom 29959 need remove atom 29967 need remove atom 30001 need remove atom 30008 need remove atom 30009 need remove atom 30011 need remove atom 30016 need remove atom 30018 need remove atom 30019 need remove atom 30026 need remove atom 30027 need remove atom 30035 need remove atom 30069 need remove atom 30076 need remove atom 30077 need remove atom 30079 need remove atom 30084 need remove atom 30086 need remove atom 30087 need remove atom 30094 need remove atom 30095 need remove atom 30103 need remove atom 30137 need remove atom 30144 need remove atom 30145 need remove atom 30147 need remove atom 30152 need remove atom 30154 need remove atom 30155 need remove atom 30162 need remove atom 30163 need remove atom 30171 need remove atom 30205 need remove atom 30212 need remove atom 30213 need remove atom 30215 need remove atom 30220 need remove atom 30222 need remove atom 30223 need remove atom 30230 need remove atom 30231 need remove atom 30239 need remove atom 30273 need remove atom 30280 need remove atom 30281 need remove atom 30283 need remove atom 30288 need remove atom 30290 need remove atom 30291 need remove atom 30298 need remove atom 30299 need remove atom 30307 need remove atom 30341 need remove atom 30348 need remove atom 30349 need remove atom 30351 need remove atom 30356 need remove atom 30358 need remove atom 30359 need remove atom 30366 need remove atom 30367 need remove atom 30375 need remove atom 30409 need remove atom 30416 need remove atom 30417 need remove atom 30419 need remove atom 30424 need remove atom 30426 need remove atom 30427 need remove atom 30434 need remove atom 30435 need remove atom 30443 need remove atom 30477 need remove atom 30484 need remove atom 30485 need remove atom 30487 need remove atom 30492 need remove atom 30494 need remove atom 30495 need remove atom 30502 need remove atom 30503 need remove atom 30511 need remove atom 30545 need remove atom 30552 need remove atom 30553 need remove atom 30555 need remove atom 30560 need remove atom 30562 need remove atom 30563 need remove atom 30570 need remove atom 30571 need remove atom 30579 need remove atom 30613 need remove atom 30620 need remove atom 30621 need remove atom 30623 need remove atom 30628 need remove atom 30630 need remove atom 30631 need remove atom 30638 need remove atom 30639 need remove atom 30647 need remove atom 30681 need remove atom 30688 need remove atom 30689 need remove atom 30691 need remove atom 30696 need remove atom 30698 need remove atom 30699 need remove atom 30706 need remove atom 30707 need remove atom 30715 need remove atom 30749 need remove atom 30756 need remove atom 30757 need remove atom 30759 need remove atom 30764 need remove atom 30766 need remove atom 30767 need remove atom 30774 need remove atom 30775 need remove atom 30783 need remove atom 30817 need remove atom 30824 need remove atom 30825 need remove atom 30827 need remove atom 30832 need remove atom 30834 need remove atom 30835 need remove atom 30842 need remove atom 30843 need remove atom 30851 need remove atom 30885 need remove atom 30892 need remove atom 30893 need remove atom 30895 need remove atom 30900 need remove atom 30902 need remove atom 30903 need remove atom 30910 need remove atom 30911 need remove atom 30919 need remove atom 30953 need remove atom 30960 need remove atom 30961 need remove atom 30963 need remove atom 30968 need remove atom 30970 need remove atom 30971 need remove atom 30978 need remove atom 30979 need remove atom 30987 need remove atom 31021 need remove atom 31028 need remove atom 31029 need remove atom 31031 need remove atom 31036 need remove atom 31038 need remove atom 31039 need remove atom 31046 need remove atom 31047 need remove atom 31055 need remove atom 31089 need remove atom 31096 need remove atom 31097 need remove atom 31099 need remove atom 31104 need remove atom 31106 need remove atom 31107 need remove atom 31114 need remove atom 31115 need remove atom 31123 need remove atom 31157 need remove atom 31164 need remove atom 31165 need remove atom 31167 need remove atom 31172 need remove atom 31174 need remove atom 31175 need remove atom 31182 need remove atom 31183 need remove atom 31191 need remove atom 31225 need remove atom 31232 need remove atom 31233 need remove atom 31235 need remove atom 31240 need remove atom 31242 need remove atom 31243 need remove atom 31250 need remove atom 31251 need remove atom 31259 need remove atom 31293 need remove atom 31300 need remove atom 31301 need remove atom 31303 need remove atom 31308 need remove atom 31310 need remove atom 31311 need remove atom 31318 need remove atom 31319 need remove atom 31327 need remove atom 31361 need remove atom 31368 need remove atom 31369 need remove atom 31371 need remove atom 31376 need remove atom 31378 need remove atom 31379 need remove atom 31386 need remove atom 31387 need remove atom 31395 need remove atom 31429 need remove atom 31436 need remove atom 31437 need remove atom 31439 need remove atom 31444 need remove atom 31446 need remove atom 31447 need remove atom 31454 need remove atom 31455 need remove atom 31463 need remove atom 31497 need remove atom 31504 need remove atom 31505 need remove atom 31507 need remove atom 31512 need remove atom 31514 need remove atom 31515 need remove atom 31522 need remove atom 31523 need remove atom 31531 need remove atom 31565 need remove atom 31572 need remove atom 31573 need remove atom 31575 need remove atom 31580 need remove atom 31582 need remove atom 31583 need remove atom 31590 need remove atom 31591 need remove atom 31599 need remove atom 31633 need remove atom 31640 need remove atom 31641 need remove atom 31643 need remove atom 31648 need remove atom 31650 need remove atom 31651 need remove atom 31658 need remove atom 31659 need remove atom 31667 need remove atom 31701 need remove atom 31708 need remove atom 31709 need remove atom 31711 need remove atom 31716 need remove atom 31718 need remove atom 31719 need remove atom 31726 need remove atom 31727 need remove atom 31735 need remove atom 31769 need remove atom 31776 need remove atom 31777 need remove atom 31779 need remove atom 31784 need remove atom 31786 need remove atom 31787 need remove atom 31794 need remove atom 31795 need remove atom 31803 need remove atom 31837 need remove atom 31844 need remove atom 31845 need remove atom 31847 need remove atom 31852 need remove atom 31854 need remove atom 31855 need remove atom 31862 need remove atom 31863 need remove atom 31871 need remove atom 31905 need remove atom 31912 need remove atom 31913 need remove atom 31915 need remove atom 31920 need remove atom 31922 need remove atom 31923 need remove atom 31930 need remove atom 31931 need remove atom 31939 need remove atom 31973 need remove atom 31980 need remove atom 31981 need remove atom 31983 need remove atom 31988 need remove atom 31990 need remove atom 31991 need remove atom 31998 need remove atom 31999 need remove atom 32007 need remove atom 32041 need remove atom 32048 need remove atom 32049 need remove atom 32051 need remove atom 32056 need remove atom 32058 need remove atom 32059 need remove atom 32066 need remove atom 32067 need remove atom 32075 need remove atom 32109 need remove atom 32116 need remove atom 32117 need remove atom 32119 need remove atom 32124 need remove atom 32126 need remove atom 32127 need remove atom 32134 need remove atom 32135 need remove atom 32143 need remove atom 32177 need remove atom 32184 need remove atom 32185 need remove atom 32187 need remove atom 32192 need remove atom 32194 need remove atom 32195 need remove atom 32202 need remove atom 32203 need remove atom 32211 need remove atom 32245 need remove atom 32252 need remove atom 32253 need remove atom 32255 need remove atom 32260 need remove atom 32262 need remove atom 32263 need remove atom 32270 need remove atom 32271 need remove atom 32279 need remove atom 32313 need remove atom 32320 need remove atom 32321 need remove atom 32323 need remove atom 32328 need remove atom 32330 need remove atom 32331 need remove atom 32338 need remove atom 32339 need remove atom 32347 need remove atom 32381 need remove atom 32388 need remove atom 32389 need remove atom 32391 need remove atom 32396 need remove atom 32398 need remove atom 32399 need remove atom 32406 need remove atom 32407 need remove atom 32415 need remove atom 32449 need remove atom 32456 need remove atom 32457 need remove atom 32459 need remove atom 32464 need remove atom 32466 need remove atom 32467 need remove atom 32474 need remove atom 32475 need remove atom 32483 need remove atom 32517 need remove atom 32524 need remove atom 32525 need remove atom 32527 need remove atom 32532 need remove atom 32534 need remove atom 32535 need remove atom 32542 need remove atom 32543 need remove atom 32551 need remove atom 32585 need remove atom 32592 need remove atom 32593 need remove atom 32595 need remove atom 32600 need remove atom 32602 need remove atom 32603 need remove atom 32610 need remove atom 32611 need remove atom 32619 need remove atom 32653 need remove atom 32660 need remove atom 32661 need remove atom 32663 need remove atom 32668 need remove atom 32670 need remove atom 32671 need remove atom 32678 need remove atom 32679 need remove atom 32687 need remove atom 32721 need remove atom 32728 need remove atom 32729 need remove atom 32731 need remove atom 32736 need remove atom 32738 need remove atom 32739 need remove atom 32746 need remove atom 32747 need remove atom 32755 need remove atom 32789 need remove atom 32796 need remove atom 32797 need remove atom 32799 need remove atom 32804 need remove atom 32806 need remove atom 32807 need remove atom 32814 need remove atom 32815 need remove atom 32823 need remove atom 32857 need remove atom 32872 need remove atom 32874 need remove atom 32875 need remove atom 32891 need remove atom 32925 need remove atom 32940 need remove atom 32942 need remove atom 32943 need remove atom 32959 need remove atom 32993 need remove atom 33008 need remove atom 33010 need remove atom 33011 need remove atom 33027 [I] need removenum=645 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4491996287e-01 1.7165994176e-01 5.8919675924e-02 dub= -5.7142528665e-01 1.7166360407e-01 -5.9968929645e-02 duc= 5.4492152853e-01 -1.7383188932e-01 5.8919865361e-02 [I] overall tilt ux= -1.1163452495e+00 3.6623117020e-06 -1.1888860557e-01 uy= 1.5656582992e-06 -3.4549183108e-01 1.8943708061e-07 [I] storedr[0]= -1.4129815671e-02 -1.0849266764e-03 -2.4589651313e-04 [I] originally 61404 atoms [I] insert 0 atoms [I] now 61404 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 61404 atoms [I] remove 645 atoms [I] now 60759 atoms [I] NP=60759 n=60759 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 18:43:23 2023 CPU time spent: 5.217719 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 = Sat Aug 26 19:36:39 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 49 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=106624 [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) = 0.018382352941176 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0073529411764706 [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= 1.8382352941e-02 0.0000000000e+00 7.3529411765e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=1.464735e+02 pxpb=0.000000e+00 pypb=2.175909e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 43294 need remove atom 43307 need remove atom 43308 need remove atom 43309 need remove atom 43315 need remove atom 43362 need remove atom 43375 need remove atom 43376 need remove atom 43377 need remove atom 43383 need remove atom 43430 need remove atom 43443 need remove atom 43444 need remove atom 43445 need remove atom 43451 need remove atom 43498 need remove atom 43511 need remove atom 43512 need remove atom 43513 need remove atom 43519 need remove atom 43566 need remove atom 43574 need remove atom 43575 need remove atom 43579 need remove atom 43580 need remove atom 43581 need remove atom 43583 need remove atom 43585 need remove atom 43586 need remove atom 43587 need remove atom 43634 need remove atom 43642 need remove atom 43643 need remove atom 43647 need remove atom 43648 need remove atom 43649 need remove atom 43651 need remove atom 43653 need remove atom 43654 need remove atom 43655 need remove atom 43702 need remove atom 43710 need remove atom 43711 need remove atom 43715 need remove atom 43716 need remove atom 43717 need remove atom 43719 need remove atom 43721 need remove atom 43722 need remove atom 43723 need remove atom 43770 need remove atom 43778 need remove atom 43779 need remove atom 43783 need remove atom 43784 need remove atom 43785 need remove atom 43787 need remove atom 43789 need remove atom 43790 need remove atom 43791 need remove atom 43838 need remove atom 43846 need remove atom 43847 need remove atom 43851 need remove atom 43852 need remove atom 43853 need remove atom 43855 need remove atom 43857 need remove atom 43858 need remove atom 43859 need remove atom 43906 need remove atom 43914 need remove atom 43915 need remove atom 43919 need remove atom 43920 need remove atom 43921 need remove atom 43923 need remove atom 43925 need remove atom 43926 need remove atom 43927 need remove atom 43974 need remove atom 43982 need remove atom 43983 need remove atom 43987 need remove atom 43988 need remove atom 43989 need remove atom 43991 need remove atom 43993 need remove atom 43994 need remove atom 43995 need remove atom 44042 need remove atom 44050 need remove atom 44051 need remove atom 44055 need remove atom 44056 need remove atom 44057 need remove atom 44059 need remove atom 44061 need remove atom 44062 need remove atom 44063 need remove atom 44110 need remove atom 44118 need remove atom 44119 need remove atom 44123 need remove atom 44124 need remove atom 44125 need remove atom 44127 need remove atom 44129 need remove atom 44130 need remove atom 44131 need remove atom 44178 need remove atom 44186 need remove atom 44187 need remove atom 44191 need remove atom 44192 need remove atom 44193 need remove atom 44195 need remove atom 44197 need remove atom 44198 need remove atom 44199 need remove atom 44246 need remove atom 44254 need remove atom 44255 need remove atom 44259 need remove atom 44260 need remove atom 44261 need remove atom 44263 need remove atom 44265 need remove atom 44266 need remove atom 44267 need remove atom 44314 need remove atom 44322 need remove atom 44323 need remove atom 44327 need remove atom 44328 need remove atom 44329 need remove atom 44331 need remove atom 44333 need remove atom 44334 need remove atom 44335 need remove atom 44382 need remove atom 44390 need remove atom 44391 need remove atom 44395 need remove atom 44396 need remove atom 44397 need remove atom 44399 need remove atom 44401 need remove atom 44402 need remove atom 44403 need remove atom 44450 need remove atom 44458 need remove atom 44459 need remove atom 44463 need remove atom 44464 need remove atom 44465 need remove atom 44467 need remove atom 44469 need remove atom 44470 need remove atom 44471 need remove atom 44518 need remove atom 44526 need remove atom 44527 need remove atom 44531 need remove atom 44532 need remove atom 44533 need remove atom 44535 need remove atom 44537 need remove atom 44538 need remove atom 44539 need remove atom 44586 need remove atom 44594 need remove atom 44595 need remove atom 44599 need remove atom 44600 need remove atom 44601 need remove atom 44603 need remove atom 44605 need remove atom 44606 need remove atom 44607 need remove atom 44654 need remove atom 44662 need remove atom 44663 need remove atom 44667 need remove atom 44668 need remove atom 44669 need remove atom 44671 need remove atom 44673 need remove atom 44674 need remove atom 44675 need remove atom 44722 need remove atom 44730 need remove atom 44731 need remove atom 44735 need remove atom 44736 need remove atom 44737 need remove atom 44739 need remove atom 44741 need remove atom 44742 need remove atom 44743 need remove atom 44790 need remove atom 44798 need remove atom 44799 need remove atom 44803 need remove atom 44804 need remove atom 44805 need remove atom 44807 need remove atom 44809 need remove atom 44810 need remove atom 44811 need remove atom 44858 need remove atom 44866 need remove atom 44867 need remove atom 44871 need remove atom 44872 need remove atom 44873 need remove atom 44875 need remove atom 44877 need remove atom 44878 need remove atom 44879 need remove atom 44926 need remove atom 44934 need remove atom 44935 need remove atom 44939 need remove atom 44940 need remove atom 44941 need remove atom 44943 need remove atom 44945 need remove atom 44946 need remove atom 44947 need remove atom 44994 need remove atom 45002 need remove atom 45003 need remove atom 45007 need remove atom 45008 need remove atom 45009 need remove atom 45011 need remove atom 45013 need remove atom 45014 need remove atom 45015 need remove atom 45062 need remove atom 45070 need remove atom 45071 need remove atom 45075 need remove atom 45076 need remove atom 45077 need remove atom 45079 need remove atom 45081 need remove atom 45082 need remove atom 45083 need remove atom 45130 need remove atom 45138 need remove atom 45139 need remove atom 45143 need remove atom 45144 need remove atom 45145 need remove atom 45147 need remove atom 45149 need remove atom 45150 need remove atom 45151 need remove atom 45198 need remove atom 45206 need remove atom 45207 need remove atom 45211 need remove atom 45212 need remove atom 45213 need remove atom 45215 need remove atom 45217 need remove atom 45218 need remove atom 45219 need remove atom 45266 need remove atom 45274 need remove atom 45275 need remove atom 45279 need remove atom 45280 need remove atom 45281 need remove atom 45283 need remove atom 45285 need remove atom 45286 need remove atom 45287 need remove atom 45334 need remove atom 45342 need remove atom 45343 need remove atom 45347 need remove atom 45348 need remove atom 45349 need remove atom 45351 need remove atom 45353 need remove atom 45354 need remove atom 45355 need remove atom 45402 need remove atom 45410 need remove atom 45411 need remove atom 45415 need remove atom 45416 need remove atom 45417 need remove atom 45419 need remove atom 45421 need remove atom 45422 need remove atom 45423 need remove atom 45470 need remove atom 45478 need remove atom 45479 need remove atom 45483 need remove atom 45484 need remove atom 45485 need remove atom 45487 need remove atom 45489 need remove atom 45490 need remove atom 45491 need remove atom 45538 need remove atom 45546 need remove atom 45547 need remove atom 45551 need remove atom 45552 need remove atom 45553 need remove atom 45555 need remove atom 45557 need remove atom 45558 need remove atom 45559 need remove atom 45606 need remove atom 45614 need remove atom 45615 need remove atom 45619 need remove atom 45620 need remove atom 45621 need remove atom 45623 need remove atom 45625 need remove atom 45626 need remove atom 45627 need remove atom 45674 need remove atom 45682 need remove atom 45683 need remove atom 45687 need remove atom 45688 need remove atom 45689 need remove atom 45691 need remove atom 45693 need remove atom 45694 need remove atom 45695 need remove atom 45742 need remove atom 45750 need remove atom 45751 need remove atom 45755 need remove atom 45756 need remove atom 45757 need remove atom 45759 need remove atom 45761 need remove atom 45762 need remove atom 45763 need remove atom 45810 need remove atom 45818 need remove atom 45819 need remove atom 45823 need remove atom 45824 need remove atom 45825 need remove atom 45827 need remove atom 45829 need remove atom 45830 need remove atom 45831 need remove atom 45878 need remove atom 45886 need remove atom 45887 need remove atom 45891 need remove atom 45892 need remove atom 45893 need remove atom 45895 need remove atom 45897 need remove atom 45898 need remove atom 45899 need remove atom 45946 need remove atom 45954 need remove atom 45955 need remove atom 45959 need remove atom 45960 need remove atom 45961 need remove atom 45963 need remove atom 45965 need remove atom 45966 need remove atom 45967 need remove atom 46014 need remove atom 46022 need remove atom 46023 need remove atom 46027 need remove atom 46028 need remove atom 46029 need remove atom 46031 need remove atom 46033 need remove atom 46034 need remove atom 46035 need remove atom 46082 need remove atom 46090 need remove atom 46091 need remove atom 46095 need remove atom 46096 need remove atom 46097 need remove atom 46099 need remove atom 46101 need remove atom 46102 need remove atom 46103 need remove atom 46150 need remove atom 46158 need remove atom 46159 need remove atom 46163 need remove atom 46164 need remove atom 46165 need remove atom 46167 need remove atom 46169 need remove atom 46170 need remove atom 46171 need remove atom 46218 need remove atom 46226 need remove atom 46227 need remove atom 46231 need remove atom 46232 need remove atom 46233 need remove atom 46235 need remove atom 46237 need remove atom 46238 need remove atom 46239 need remove atom 46286 need remove atom 46294 need remove atom 46295 need remove atom 46299 need remove atom 46300 need remove atom 46301 need remove atom 46303 need remove atom 46305 need remove atom 46306 need remove atom 46307 need remove atom 46354 need remove atom 46362 need remove atom 46363 need remove atom 46367 need remove atom 46368 need remove atom 46369 need remove atom 46371 need remove atom 46373 need remove atom 46374 need remove atom 46375 need remove atom 46422 need remove atom 46430 need remove atom 46431 need remove atom 46435 need remove atom 46436 need remove atom 46437 need remove atom 46439 need remove atom 46441 need remove atom 46442 need remove atom 46443 need remove atom 46490 need remove atom 46498 need remove atom 46499 need remove atom 46503 need remove atom 46504 need remove atom 46505 need remove atom 46507 need remove atom 46509 need remove atom 46510 need remove atom 46511 need remove atom 46558 need remove atom 46566 need remove atom 46567 need remove atom 46571 need remove atom 46572 need remove atom 46573 need remove atom 46575 need remove atom 46577 need remove atom 46578 need remove atom 46579 need remove atom 46626 need remove atom 46634 need remove atom 46635 need remove atom 46639 need remove atom 46640 need remove atom 46641 need remove atom 46643 need remove atom 46645 need remove atom 46646 need remove atom 46647 need remove atom 46694 need remove atom 46702 need remove atom 46703 need remove atom 46707 need remove atom 46708 need remove atom 46709 need remove atom 46711 need remove atom 46713 need remove atom 46714 need remove atom 46715 need remove atom 46762 need remove atom 46770 need remove atom 46771 need remove atom 46775 need remove atom 46776 need remove atom 46777 need remove atom 46779 need remove atom 46781 need remove atom 46782 need remove atom 46783 need remove atom 46830 need remove atom 46838 need remove atom 46839 need remove atom 46843 need remove atom 46844 need remove atom 46845 need remove atom 46847 need remove atom 46849 need remove atom 46850 need remove atom 46851 need remove atom 46898 need remove atom 46906 need remove atom 46907 need remove atom 46911 need remove atom 46912 need remove atom 46913 need remove atom 46915 need remove atom 46917 need remove atom 46918 need remove atom 46919 need remove atom 46966 need remove atom 46974 need remove atom 46975 need remove atom 46979 need remove atom 46980 need remove atom 46981 need remove atom 46983 need remove atom 46985 need remove atom 46986 need remove atom 46987 need remove atom 47034 need remove atom 47042 need remove atom 47043 need remove atom 47047 need remove atom 47048 need remove atom 47049 need remove atom 47051 need remove atom 47053 need remove atom 47054 need remove atom 47055 need remove atom 47102 need remove atom 47110 need remove atom 47111 need remove atom 47115 need remove atom 47116 need remove atom 47117 need remove atom 47119 need remove atom 47121 need remove atom 47122 need remove atom 47123 need remove atom 47170 need remove atom 47178 need remove atom 47179 need remove atom 47183 need remove atom 47184 need remove atom 47185 need remove atom 47187 need remove atom 47189 need remove atom 47190 need remove atom 47191 need remove atom 47238 need remove atom 47246 need remove atom 47247 need remove atom 47251 need remove atom 47252 need remove atom 47253 need remove atom 47255 need remove atom 47257 need remove atom 47258 need remove atom 47259 need remove atom 47306 need remove atom 47314 need remove atom 47315 need remove atom 47319 need remove atom 47320 need remove atom 47321 need remove atom 47323 need remove atom 47325 need remove atom 47326 need remove atom 47327 need remove atom 47374 need remove atom 47382 need remove atom 47383 need remove atom 47387 need remove atom 47388 need remove atom 47389 need remove atom 47391 need remove atom 47393 need remove atom 47394 need remove atom 47395 need remove atom 47442 need remove atom 47450 need remove atom 47451 need remove atom 47455 need remove atom 47456 need remove atom 47457 need remove atom 47459 need remove atom 47461 need remove atom 47462 need remove atom 47463 need remove atom 47510 need remove atom 47518 need remove atom 47519 need remove atom 47523 need remove atom 47524 need remove atom 47525 need remove atom 47527 need remove atom 47529 need remove atom 47530 need remove atom 47531 need remove atom 47578 need remove atom 47586 need remove atom 47587 need remove atom 47591 need remove atom 47592 need remove atom 47593 need remove atom 47595 need remove atom 47597 need remove atom 47598 need remove atom 47599 need remove atom 47646 need remove atom 47654 need remove atom 47655 need remove atom 47659 need remove atom 47660 need remove atom 47661 need remove atom 47663 need remove atom 47665 need remove atom 47666 need remove atom 47667 need remove atom 47714 need remove atom 47722 need remove atom 47723 need remove atom 47727 need remove atom 47728 need remove atom 47729 need remove atom 47731 need remove atom 47733 need remove atom 47734 need remove atom 47735 need remove atom 47782 need remove atom 47790 need remove atom 47791 need remove atom 47795 need remove atom 47796 need remove atom 47797 need remove atom 47799 need remove atom 47801 need remove atom 47802 need remove atom 47803 need remove atom 47850 need remove atom 47858 need remove atom 47859 need remove atom 47863 need remove atom 47864 need remove atom 47865 need remove atom 47867 need remove atom 47869 need remove atom 47870 need remove atom 47871 need remove atom 47918 need remove atom 47926 need remove atom 47927 need remove atom 47931 need remove atom 47932 need remove atom 47933 need remove atom 47935 need remove atom 47937 need remove atom 47938 need remove atom 47939 need remove atom 47986 need remove atom 47994 need remove atom 47995 need remove atom 47999 need remove atom 48000 need remove atom 48001 need remove atom 48003 need remove atom 48005 need remove atom 48006 need remove atom 48007 need remove atom 48054 need remove atom 48062 need remove atom 48063 need remove atom 48067 need remove atom 48068 need remove atom 48069 need remove atom 48071 need remove atom 48073 need remove atom 48074 need remove atom 48075 need remove atom 48122 need remove atom 48130 need remove atom 48131 need remove atom 48135 need remove atom 48136 need remove atom 48137 need remove atom 48139 need remove atom 48141 need remove atom 48142 need remove atom 48143 need remove atom 48190 need remove atom 48198 need remove atom 48199 need remove atom 48203 need remove atom 48204 need remove atom 48205 need remove atom 48207 need remove atom 48209 need remove atom 48210 need remove atom 48211 need remove atom 48258 need remove atom 48266 need remove atom 48267 need remove atom 48271 need remove atom 48272 need remove atom 48273 need remove atom 48275 need remove atom 48277 need remove atom 48278 need remove atom 48279 need remove atom 48326 need remove atom 48334 need remove atom 48335 need remove atom 48339 need remove atom 48340 need remove atom 48341 need remove atom 48343 need remove atom 48345 need remove atom 48346 need remove atom 48347 need remove atom 48394 need remove atom 48402 need remove atom 48403 need remove atom 48407 need remove atom 48408 need remove atom 48409 need remove atom 48411 need remove atom 48413 need remove atom 48414 need remove atom 48415 need remove atom 48462 need remove atom 48470 need remove atom 48471 need remove atom 48475 need remove atom 48476 need remove atom 48477 need remove atom 48479 need remove atom 48481 need remove atom 48482 need remove atom 48483 need remove atom 48530 need remove atom 48538 need remove atom 48539 need remove atom 48543 need remove atom 48544 need remove atom 48545 need remove atom 48547 need remove atom 48549 need remove atom 48550 need remove atom 48551 need remove atom 48598 need remove atom 48606 need remove atom 48607 need remove atom 48611 need remove atom 48612 need remove atom 48613 need remove atom 48615 need remove atom 48617 need remove atom 48618 need remove atom 48619 need remove atom 48666 need remove atom 48674 need remove atom 48675 need remove atom 48679 need remove atom 48680 need remove atom 48681 need remove atom 48683 need remove atom 48685 need remove atom 48686 need remove atom 48687 need remove atom 48734 need remove atom 48742 need remove atom 48743 need remove atom 48747 need remove atom 48748 need remove atom 48749 need remove atom 48751 need remove atom 48753 need remove atom 48754 need remove atom 48755 need remove atom 48802 need remove atom 48810 need remove atom 48811 need remove atom 48815 need remove atom 48816 need remove atom 48817 need remove atom 48819 need remove atom 48821 need remove atom 48822 need remove atom 48823 need remove atom 48870 need remove atom 48878 need remove atom 48879 need remove atom 48883 need remove atom 48884 need remove atom 48885 need remove atom 48887 need remove atom 48889 need remove atom 48890 need remove atom 48891 need remove atom 48938 need remove atom 48946 need remove atom 48947 need remove atom 48951 need remove atom 48952 need remove atom 48953 need remove atom 48955 need remove atom 48957 need remove atom 48958 need remove atom 48959 need remove atom 49006 need remove atom 49014 need remove atom 49015 need remove atom 49019 need remove atom 49020 need remove atom 49021 need remove atom 49023 need remove atom 49025 need remove atom 49026 need remove atom 49027 need remove atom 49074 need remove atom 49082 need remove atom 49083 need remove atom 49087 need remove atom 49088 need remove atom 49089 need remove atom 49091 need remove atom 49093 need remove atom 49094 need remove atom 49095 need remove atom 49142 need remove atom 49150 need remove atom 49151 need remove atom 49155 need remove atom 49156 need remove atom 49157 need remove atom 49159 need remove atom 49161 need remove atom 49162 need remove atom 49163 need remove atom 49210 need remove atom 49218 need remove atom 49219 need remove atom 49223 need remove atom 49224 need remove atom 49225 need remove atom 49227 need remove atom 49229 need remove atom 49230 need remove atom 49231 need remove atom 49278 need remove atom 49286 need remove atom 49287 need remove atom 49291 need remove atom 49292 need remove atom 49293 need remove atom 49295 need remove atom 49297 need remove atom 49298 need remove atom 49299 need remove atom 49346 need remove atom 49354 need remove atom 49355 need remove atom 49359 need remove atom 49360 need remove atom 49361 need remove atom 49363 need remove atom 49365 need remove atom 49366 need remove atom 49367 need remove atom 49414 need remove atom 49422 need remove atom 49423 need remove atom 49427 need remove atom 49428 need remove atom 49429 need remove atom 49431 need remove atom 49433 need remove atom 49434 need remove atom 49435 need remove atom 49482 need remove atom 49490 need remove atom 49491 need remove atom 49495 need remove atom 49496 need remove atom 49497 need remove atom 49499 need remove atom 49501 need remove atom 49502 need remove atom 49503 need remove atom 49550 need remove atom 49558 need remove atom 49559 need remove atom 49563 need remove atom 49564 need remove atom 49565 need remove atom 49567 need remove atom 49569 need remove atom 49570 need remove atom 49571 need remove atom 49618 need remove atom 49626 need remove atom 49627 need remove atom 49631 need remove atom 49632 need remove atom 49633 need remove atom 49635 need remove atom 49637 need remove atom 49638 need remove atom 49639 need remove atom 49686 need remove atom 49694 need remove atom 49695 need remove atom 49699 need remove atom 49700 need remove atom 49701 need remove atom 49703 need remove atom 49705 need remove atom 49706 need remove atom 49707 need remove atom 49754 need remove atom 49762 need remove atom 49763 need remove atom 49767 need remove atom 49768 need remove atom 49769 need remove atom 49771 need remove atom 49773 need remove atom 49774 need remove atom 49775 need remove atom 49822 need remove atom 49830 need remove atom 49831 need remove atom 49835 need remove atom 49836 need remove atom 49837 need remove atom 49839 need remove atom 49841 need remove atom 49842 need remove atom 49843 need remove atom 49890 need remove atom 49898 need remove atom 49899 need remove atom 49903 need remove atom 49904 need remove atom 49905 need remove atom 49907 need remove atom 49909 need remove atom 49910 need remove atom 49911 need remove atom 49958 need remove atom 49966 need remove atom 49967 need remove atom 49971 need remove atom 49972 need remove atom 49973 need remove atom 49975 need remove atom 49977 need remove atom 49978 need remove atom 49979 need remove atom 50026 need remove atom 50034 need remove atom 50035 need remove atom 50039 need remove atom 50040 need remove atom 50041 need remove atom 50043 need remove atom 50045 need remove atom 50046 need remove atom 50047 [I] need removenum=980 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4451456209e-01 1.7179685587e-01 5.8843533922e-02 dub= -5.7097545947e-01 1.7180046825e-01 -5.9881455535e-02 duc= 5.4451613127e-01 -1.7395886571e-01 5.8843723224e-02 [I] overall tilt ux= -1.1154900216e+00 3.6123804190e-06 -1.1872498946e-01 uy= 1.5691767128e-06 -3.4575572158e-01 1.8930161273e-07 [I] storedr[0]= -1.3992852193e-02 -1.0798794835e-03 -2.7355614843e-04 [I] originally 106624 atoms [I] insert 0 atoms [I] now 106624 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 106624 atoms [I] remove 980 atoms [I] now 105644 atoms [I] NP=105644 n=105644 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 19:36:49 2023 CPU time spent: 9.039925 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 = Sat Aug 26 20:04:46 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 56 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=137088 [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) = 0.016339869281046 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0073529411764706 [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= 1.6339869281e-02 0.0000000000e+00 7.3529411765e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=1.647827e+02 pxpb=0.000000e+00 pypb=2.486753e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 64756 need remove atom 64757 need remove atom 64772 need remove atom 64774 need remove atom 64775 need remove atom 64824 need remove atom 64825 need remove atom 64840 need remove atom 64842 need remove atom 64843 need remove atom 64892 need remove atom 64893 need remove atom 64908 need remove atom 64910 need remove atom 64911 need remove atom 64960 need remove atom 64961 need remove atom 64976 need remove atom 64978 need remove atom 64979 need remove atom 65021 need remove atom 65028 need remove atom 65029 need remove atom 65036 need remove atom 65037 need remove atom 65039 need remove atom 65044 need remove atom 65046 need remove atom 65047 need remove atom 65055 need remove atom 65089 need remove atom 65096 need remove atom 65097 need remove atom 65104 need remove atom 65105 need remove atom 65107 need remove atom 65112 need remove atom 65114 need remove atom 65115 need remove atom 65123 need remove atom 65157 need remove atom 65164 need remove atom 65165 need remove atom 65172 need remove atom 65173 need remove atom 65175 need remove atom 65180 need remove atom 65182 need remove atom 65183 need remove atom 65191 need remove atom 65225 need remove atom 65232 need remove atom 65233 need remove atom 65240 need remove atom 65241 need remove atom 65243 need remove atom 65248 need remove atom 65250 need remove atom 65251 need remove atom 65259 need remove atom 65293 need remove atom 65300 need remove atom 65301 need remove atom 65308 need remove atom 65309 need remove atom 65311 need remove atom 65316 need remove atom 65318 need remove atom 65319 need remove atom 65327 need remove atom 65361 need remove atom 65368 need remove atom 65369 need remove atom 65376 need remove atom 65377 need remove atom 65379 need remove atom 65384 need remove atom 65386 need remove atom 65387 need remove atom 65395 need remove atom 65429 need remove atom 65436 need remove atom 65437 need remove atom 65444 need remove atom 65445 need remove atom 65447 need remove atom 65452 need remove atom 65454 need remove atom 65455 need remove atom 65463 need remove atom 65497 need remove atom 65504 need remove atom 65505 need remove atom 65512 need remove atom 65513 need remove atom 65515 need remove atom 65520 need remove atom 65522 need remove atom 65523 need remove atom 65531 need remove atom 65565 need remove atom 65572 need remove atom 65573 need remove atom 65580 need remove atom 65581 need remove atom 65583 need remove atom 65588 need remove atom 65590 need remove atom 65591 need remove atom 65599 need remove atom 65633 need remove atom 65640 need remove atom 65641 need remove atom 65648 need remove atom 65649 need remove atom 65651 need remove atom 65656 need remove atom 65658 need remove atom 65659 need remove atom 65667 need remove atom 65701 need remove atom 65708 need remove atom 65709 need remove atom 65716 need remove atom 65717 need remove atom 65719 need remove atom 65724 need remove atom 65726 need remove atom 65727 need remove atom 65735 need remove atom 65769 need remove atom 65776 need remove atom 65777 need remove atom 65784 need remove atom 65785 need remove atom 65787 need remove atom 65792 need remove atom 65794 need remove atom 65795 need remove atom 65803 need remove atom 65837 need remove atom 65844 need remove atom 65845 need remove atom 65852 need remove atom 65853 need remove atom 65855 need remove atom 65860 need remove atom 65862 need remove atom 65863 need remove atom 65871 need remove atom 65905 need remove atom 65912 need remove atom 65913 need remove atom 65920 need remove atom 65921 need remove atom 65923 need remove atom 65928 need remove atom 65930 need remove atom 65931 need remove atom 65939 need remove atom 65973 need remove atom 65980 need remove atom 65981 need remove atom 65988 need remove atom 65989 need remove atom 65991 need remove atom 65996 need remove atom 65998 need remove atom 65999 need remove atom 66007 need remove atom 66041 need remove atom 66048 need remove atom 66049 need remove atom 66056 need remove atom 66057 need remove atom 66059 need remove atom 66064 need remove atom 66066 need remove atom 66067 need remove atom 66075 need remove atom 66109 need remove atom 66116 need remove atom 66117 need remove atom 66124 need remove atom 66125 need remove atom 66127 need remove atom 66132 need remove atom 66134 need remove atom 66135 need remove atom 66143 need remove atom 66177 need remove atom 66184 need remove atom 66185 need remove atom 66192 need remove atom 66193 need remove atom 66195 need remove atom 66200 need remove atom 66202 need remove atom 66203 need remove atom 66211 need remove atom 66245 need remove atom 66252 need remove atom 66253 need remove atom 66260 need remove atom 66261 need remove atom 66263 need remove atom 66268 need remove atom 66270 need remove atom 66271 need remove atom 66279 need remove atom 66313 need remove atom 66320 need remove atom 66321 need remove atom 66328 need remove atom 66329 need remove atom 66331 need remove atom 66336 need remove atom 66338 need remove atom 66339 need remove atom 66347 need remove atom 66381 need remove atom 66388 need remove atom 66389 need remove atom 66396 need remove atom 66397 need remove atom 66399 need remove atom 66404 need remove atom 66406 need remove atom 66407 need remove atom 66415 need remove atom 66449 need remove atom 66456 need remove atom 66457 need remove atom 66464 need remove atom 66465 need remove atom 66467 need remove atom 66472 need remove atom 66474 need remove atom 66475 need remove atom 66483 need remove atom 66517 need remove atom 66524 need remove atom 66525 need remove atom 66532 need remove atom 66533 need remove atom 66535 need remove atom 66540 need remove atom 66542 need remove atom 66543 need remove atom 66551 need remove atom 66585 need remove atom 66592 need remove atom 66593 need remove atom 66600 need remove atom 66601 need remove atom 66603 need remove atom 66608 need remove atom 66610 need remove atom 66611 need remove atom 66619 need remove atom 66653 need remove atom 66660 need remove atom 66661 need remove atom 66668 need remove atom 66669 need remove atom 66671 need remove atom 66676 need remove atom 66678 need remove atom 66679 need remove atom 66687 need remove atom 66721 need remove atom 66728 need remove atom 66729 need remove atom 66736 need remove atom 66737 need remove atom 66739 need remove atom 66744 need remove atom 66746 need remove atom 66747 need remove atom 66755 need remove atom 66789 need remove atom 66796 need remove atom 66797 need remove atom 66804 need remove atom 66805 need remove atom 66807 need remove atom 66812 need remove atom 66814 need remove atom 66815 need remove atom 66823 need remove atom 66857 need remove atom 66864 need remove atom 66865 need remove atom 66872 need remove atom 66873 need remove atom 66875 need remove atom 66880 need remove atom 66882 need remove atom 66883 need remove atom 66891 need remove atom 66925 need remove atom 66932 need remove atom 66933 need remove atom 66940 need remove atom 66941 need remove atom 66943 need remove atom 66948 need remove atom 66950 need remove atom 66951 need remove atom 66959 need remove atom 66993 need remove atom 67000 need remove atom 67001 need remove atom 67008 need remove atom 67009 need remove atom 67011 need remove atom 67016 need remove atom 67018 need remove atom 67019 need remove atom 67027 need remove atom 67061 need remove atom 67068 need remove atom 67069 need remove atom 67076 need remove atom 67077 need remove atom 67079 need remove atom 67084 need remove atom 67086 need remove atom 67087 need remove atom 67095 need remove atom 67129 need remove atom 67136 need remove atom 67137 need remove atom 67144 need remove atom 67145 need remove atom 67147 need remove atom 67152 need remove atom 67154 need remove atom 67155 need remove atom 67163 need remove atom 67197 need remove atom 67204 need remove atom 67205 need remove atom 67212 need remove atom 67213 need remove atom 67215 need remove atom 67220 need remove atom 67222 need remove atom 67223 need remove atom 67231 need remove atom 67265 need remove atom 67272 need remove atom 67273 need remove atom 67280 need remove atom 67281 need remove atom 67283 need remove atom 67288 need remove atom 67290 need remove atom 67291 need remove atom 67299 need remove atom 67333 need remove atom 67340 need remove atom 67341 need remove atom 67348 need remove atom 67349 need remove atom 67351 need remove atom 67356 need remove atom 67358 need remove atom 67359 need remove atom 67367 need remove atom 67401 need remove atom 67408 need remove atom 67409 need remove atom 67416 need remove atom 67417 need remove atom 67419 need remove atom 67424 need remove atom 67426 need remove atom 67427 need remove atom 67435 need remove atom 67469 need remove atom 67476 need remove atom 67477 need remove atom 67484 need remove atom 67485 need remove atom 67487 need remove atom 67492 need remove atom 67494 need remove atom 67495 need remove atom 67503 need remove atom 67537 need remove atom 67544 need remove atom 67545 need remove atom 67552 need remove atom 67553 need remove atom 67555 need remove atom 67560 need remove atom 67562 need remove atom 67563 need remove atom 67571 need remove atom 67605 need remove atom 67612 need remove atom 67613 need remove atom 67620 need remove atom 67621 need remove atom 67623 need remove atom 67628 need remove atom 67630 need remove atom 67631 need remove atom 67639 need remove atom 67673 need remove atom 67680 need remove atom 67681 need remove atom 67688 need remove atom 67689 need remove atom 67691 need remove atom 67696 need remove atom 67698 need remove atom 67699 need remove atom 67707 need remove atom 67741 need remove atom 67748 need remove atom 67749 need remove atom 67756 need remove atom 67757 need remove atom 67759 need remove atom 67764 need remove atom 67766 need remove atom 67767 need remove atom 67775 need remove atom 67809 need remove atom 67816 need remove atom 67817 need remove atom 67824 need remove atom 67825 need remove atom 67827 need remove atom 67832 need remove atom 67834 need remove atom 67835 need remove atom 67843 need remove atom 67877 need remove atom 67884 need remove atom 67885 need remove atom 67892 need remove atom 67893 need remove atom 67895 need remove atom 67900 need remove atom 67902 need remove atom 67903 need remove atom 67911 need remove atom 67945 need remove atom 67952 need remove atom 67953 need remove atom 67960 need remove atom 67961 need remove atom 67963 need remove atom 67968 need remove atom 67970 need remove atom 67971 need remove atom 67979 need remove atom 68013 need remove atom 68020 need remove atom 68021 need remove atom 68028 need remove atom 68029 need remove atom 68031 need remove atom 68036 need remove atom 68038 need remove atom 68039 need remove atom 68047 need remove atom 68081 need remove atom 68088 need remove atom 68089 need remove atom 68096 need remove atom 68097 need remove atom 68099 need remove atom 68104 need remove atom 68106 need remove atom 68107 need remove atom 68115 need remove atom 68149 need remove atom 68156 need remove atom 68157 need remove atom 68164 need remove atom 68165 need remove atom 68167 need remove atom 68172 need remove atom 68174 need remove atom 68175 need remove atom 68183 need remove atom 68217 need remove atom 68224 need remove atom 68225 need remove atom 68232 need remove atom 68233 need remove atom 68235 need remove atom 68240 need remove atom 68242 need remove atom 68243 need remove atom 68251 need remove atom 68285 need remove atom 68292 need remove atom 68293 need remove atom 68300 need remove atom 68301 need remove atom 68303 need remove atom 68308 need remove atom 68310 need remove atom 68311 need remove atom 68319 need remove atom 68353 need remove atom 68360 need remove atom 68361 need remove atom 68368 need remove atom 68369 need remove atom 68371 need remove atom 68376 need remove atom 68378 need remove atom 68379 need remove atom 68387 need remove atom 68421 need remove atom 68428 need remove atom 68429 need remove atom 68436 need remove atom 68437 need remove atom 68439 need remove atom 68444 need remove atom 68446 need remove atom 68447 need remove atom 68455 need remove atom 68489 need remove atom 68496 need remove atom 68497 need remove atom 68504 need remove atom 68505 need remove atom 68507 need remove atom 68512 need remove atom 68514 need remove atom 68515 need remove atom 68523 need remove atom 68557 need remove atom 68564 need remove atom 68565 need remove atom 68572 need remove atom 68573 need remove atom 68575 need remove atom 68580 need remove atom 68582 need remove atom 68583 need remove atom 68591 need remove atom 68625 need remove atom 68632 need remove atom 68633 need remove atom 68640 need remove atom 68641 need remove atom 68643 need remove atom 68648 need remove atom 68650 need remove atom 68651 need remove atom 68659 need remove atom 68693 need remove atom 68700 need remove atom 68701 need remove atom 68708 need remove atom 68709 need remove atom 68711 need remove atom 68716 need remove atom 68718 need remove atom 68719 need remove atom 68727 need remove atom 68761 need remove atom 68768 need remove atom 68769 need remove atom 68776 need remove atom 68777 need remove atom 68779 need remove atom 68784 need remove atom 68786 need remove atom 68787 need remove atom 68795 need remove atom 68829 need remove atom 68836 need remove atom 68837 need remove atom 68844 need remove atom 68845 need remove atom 68847 need remove atom 68852 need remove atom 68854 need remove atom 68855 need remove atom 68863 need remove atom 68897 need remove atom 68904 need remove atom 68905 need remove atom 68912 need remove atom 68913 need remove atom 68915 need remove atom 68920 need remove atom 68922 need remove atom 68923 need remove atom 68931 need remove atom 68965 need remove atom 68972 need remove atom 68973 need remove atom 68980 need remove atom 68981 need remove atom 68983 need remove atom 68988 need remove atom 68990 need remove atom 68991 need remove atom 68999 need remove atom 69033 need remove atom 69040 need remove atom 69041 need remove atom 69048 need remove atom 69049 need remove atom 69051 need remove atom 69056 need remove atom 69058 need remove atom 69059 need remove atom 69067 need remove atom 69101 need remove atom 69108 need remove atom 69109 need remove atom 69116 need remove atom 69117 need remove atom 69119 need remove atom 69124 need remove atom 69126 need remove atom 69127 need remove atom 69135 need remove atom 69169 need remove atom 69176 need remove atom 69177 need remove atom 69184 need remove atom 69185 need remove atom 69187 need remove atom 69192 need remove atom 69194 need remove atom 69195 need remove atom 69203 need remove atom 69237 need remove atom 69244 need remove atom 69245 need remove atom 69252 need remove atom 69253 need remove atom 69255 need remove atom 69260 need remove atom 69262 need remove atom 69263 need remove atom 69271 need remove atom 69305 need remove atom 69312 need remove atom 69313 need remove atom 69320 need remove atom 69321 need remove atom 69323 need remove atom 69328 need remove atom 69330 need remove atom 69331 need remove atom 69339 need remove atom 69373 need remove atom 69380 need remove atom 69381 need remove atom 69388 need remove atom 69389 need remove atom 69391 need remove atom 69396 need remove atom 69398 need remove atom 69399 need remove atom 69407 need remove atom 69441 need remove atom 69448 need remove atom 69449 need remove atom 69456 need remove atom 69457 need remove atom 69459 need remove atom 69464 need remove atom 69466 need remove atom 69467 need remove atom 69475 need remove atom 69509 need remove atom 69516 need remove atom 69517 need remove atom 69524 need remove atom 69525 need remove atom 69527 need remove atom 69532 need remove atom 69534 need remove atom 69535 need remove atom 69543 need remove atom 69577 need remove atom 69584 need remove atom 69585 need remove atom 69592 need remove atom 69593 need remove atom 69595 need remove atom 69600 need remove atom 69602 need remove atom 69603 need remove atom 69611 need remove atom 69645 need remove atom 69652 need remove atom 69653 need remove atom 69660 need remove atom 69661 need remove atom 69663 need remove atom 69668 need remove atom 69670 need remove atom 69671 need remove atom 69679 need remove atom 69713 need remove atom 69720 need remove atom 69721 need remove atom 69728 need remove atom 69729 need remove atom 69731 need remove atom 69736 need remove atom 69738 need remove atom 69739 need remove atom 69747 need remove atom 69781 need remove atom 69788 need remove atom 69789 need remove atom 69796 need remove atom 69797 need remove atom 69799 need remove atom 69804 need remove atom 69806 need remove atom 69807 need remove atom 69815 need remove atom 69849 need remove atom 69856 need remove atom 69857 need remove atom 69864 need remove atom 69865 need remove atom 69867 need remove atom 69872 need remove atom 69874 need remove atom 69875 need remove atom 69883 need remove atom 69917 need remove atom 69924 need remove atom 69925 need remove atom 69932 need remove atom 69933 need remove atom 69935 need remove atom 69940 need remove atom 69942 need remove atom 69943 need remove atom 69951 need remove atom 69985 need remove atom 69992 need remove atom 69993 need remove atom 70000 need remove atom 70001 need remove atom 70003 need remove atom 70008 need remove atom 70010 need remove atom 70011 need remove atom 70019 need remove atom 70053 need remove atom 70060 need remove atom 70061 need remove atom 70068 need remove atom 70069 need remove atom 70071 need remove atom 70076 need remove atom 70078 need remove atom 70079 need remove atom 70087 need remove atom 70121 need remove atom 70128 need remove atom 70129 need remove atom 70136 need remove atom 70137 need remove atom 70139 need remove atom 70144 need remove atom 70146 need remove atom 70147 need remove atom 70155 need remove atom 70189 need remove atom 70196 need remove atom 70197 need remove atom 70204 need remove atom 70205 need remove atom 70207 need remove atom 70212 need remove atom 70214 need remove atom 70215 need remove atom 70223 need remove atom 70257 need remove atom 70264 need remove atom 70265 need remove atom 70272 need remove atom 70273 need remove atom 70275 need remove atom 70280 need remove atom 70282 need remove atom 70283 need remove atom 70291 need remove atom 70325 need remove atom 70332 need remove atom 70333 need remove atom 70340 need remove atom 70341 need remove atom 70343 need remove atom 70348 need remove atom 70350 need remove atom 70351 need remove atom 70359 need remove atom 70393 need remove atom 70400 need remove atom 70401 need remove atom 70408 need remove atom 70409 need remove atom 70411 need remove atom 70416 need remove atom 70418 need remove atom 70419 need remove atom 70427 need remove atom 70461 need remove atom 70468 need remove atom 70469 need remove atom 70476 need remove atom 70477 need remove atom 70479 need remove atom 70484 need remove atom 70486 need remove atom 70487 need remove atom 70495 need remove atom 70529 need remove atom 70536 need remove atom 70537 need remove atom 70544 need remove atom 70545 need remove atom 70547 need remove atom 70552 need remove atom 70554 need remove atom 70555 need remove atom 70563 need remove atom 70597 need remove atom 70604 need remove atom 70605 need remove atom 70612 need remove atom 70613 need remove atom 70615 need remove atom 70620 need remove atom 70622 need remove atom 70623 need remove atom 70631 need remove atom 70665 need remove atom 70672 need remove atom 70673 need remove atom 70680 need remove atom 70681 need remove atom 70683 need remove atom 70688 need remove atom 70690 need remove atom 70691 need remove atom 70699 need remove atom 70733 need remove atom 70740 need remove atom 70741 need remove atom 70748 need remove atom 70749 need remove atom 70751 need remove atom 70756 need remove atom 70758 need remove atom 70759 need remove atom 70767 need remove atom 70801 need remove atom 70808 need remove atom 70809 need remove atom 70816 need remove atom 70817 need remove atom 70819 need remove atom 70824 need remove atom 70826 need remove atom 70827 need remove atom 70835 need remove atom 70869 need remove atom 70876 need remove atom 70877 need remove atom 70884 need remove atom 70885 need remove atom 70887 need remove atom 70892 need remove atom 70894 need remove atom 70895 need remove atom 70903 need remove atom 70937 need remove atom 70944 need remove atom 70945 need remove atom 70952 need remove atom 70953 need remove atom 70955 need remove atom 70960 need remove atom 70962 need remove atom 70963 need remove atom 70971 need remove atom 71005 need remove atom 71012 need remove atom 71013 need remove atom 71020 need remove atom 71021 need remove atom 71023 need remove atom 71028 need remove atom 71030 need remove atom 71031 need remove atom 71039 need remove atom 71073 need remove atom 71080 need remove atom 71081 need remove atom 71088 need remove atom 71089 need remove atom 71091 need remove atom 71096 need remove atom 71098 need remove atom 71099 need remove atom 71107 need remove atom 71141 need remove atom 71148 need remove atom 71149 need remove atom 71156 need remove atom 71157 need remove atom 71159 need remove atom 71164 need remove atom 71166 need remove atom 71167 need remove atom 71175 need remove atom 71209 need remove atom 71216 need remove atom 71217 need remove atom 71224 need remove atom 71225 need remove atom 71227 need remove atom 71232 need remove atom 71234 need remove atom 71235 need remove atom 71243 need remove atom 71277 need remove atom 71284 need remove atom 71285 need remove atom 71292 need remove atom 71293 need remove atom 71295 need remove atom 71300 need remove atom 71302 need remove atom 71303 need remove atom 71311 need remove atom 71345 need remove atom 71352 need remove atom 71353 need remove atom 71360 need remove atom 71361 need remove atom 71363 need remove atom 71368 need remove atom 71370 need remove atom 71371 need remove atom 71379 need remove atom 71413 need remove atom 71420 need remove atom 71421 need remove atom 71428 need remove atom 71429 need remove atom 71431 need remove atom 71436 need remove atom 71438 need remove atom 71439 need remove atom 71447 need remove atom 71481 need remove atom 71488 need remove atom 71489 need remove atom 71496 need remove atom 71497 need remove atom 71499 need remove atom 71504 need remove atom 71506 need remove atom 71507 need remove atom 71515 need remove atom 71549 need remove atom 71556 need remove atom 71557 need remove atom 71564 need remove atom 71565 need remove atom 71567 need remove atom 71572 need remove atom 71574 need remove atom 71575 need remove atom 71583 need remove atom 71617 need remove atom 71624 need remove atom 71625 need remove atom 71632 need remove atom 71633 need remove atom 71635 need remove atom 71640 need remove atom 71642 need remove atom 71643 need remove atom 71651 need remove atom 71685 need remove atom 71692 need remove atom 71693 need remove atom 71700 need remove atom 71701 need remove atom 71703 need remove atom 71708 need remove atom 71710 need remove atom 71711 need remove atom 71719 need remove atom 71753 need remove atom 71760 need remove atom 71761 need remove atom 71768 need remove atom 71769 need remove atom 71771 need remove atom 71776 need remove atom 71778 need remove atom 71779 need remove atom 71787 need remove atom 71821 need remove atom 71828 need remove atom 71829 need remove atom 71836 need remove atom 71837 need remove atom 71839 need remove atom 71844 need remove atom 71846 need remove atom 71847 need remove atom 71855 need remove atom 71889 need remove atom 71896 need remove atom 71897 need remove atom 71904 need remove atom 71905 need remove atom 71907 need remove atom 71912 need remove atom 71914 need remove atom 71915 need remove atom 71923 need remove atom 71957 need remove atom 71964 need remove atom 71965 need remove atom 71972 need remove atom 71973 need remove atom 71975 need remove atom 71980 need remove atom 71982 need remove atom 71983 need remove atom 71991 need remove atom 72025 need remove atom 72032 need remove atom 72033 need remove atom 72040 need remove atom 72041 need remove atom 72043 need remove atom 72048 need remove atom 72050 need remove atom 72051 need remove atom 72059 need remove atom 72093 need remove atom 72100 need remove atom 72101 need remove atom 72108 need remove atom 72109 need remove atom 72111 need remove atom 72116 need remove atom 72118 need remove atom 72119 need remove atom 72127 need remove atom 72161 need remove atom 72168 need remove atom 72169 need remove atom 72176 need remove atom 72177 need remove atom 72179 need remove atom 72184 need remove atom 72186 need remove atom 72187 need remove atom 72195 need remove atom 72229 need remove atom 72236 need remove atom 72237 need remove atom 72244 need remove atom 72245 need remove atom 72247 need remove atom 72252 need remove atom 72254 need remove atom 72255 need remove atom 72263 need remove atom 72297 need remove atom 72304 need remove atom 72305 need remove atom 72312 need remove atom 72313 need remove atom 72315 need remove atom 72320 need remove atom 72322 need remove atom 72323 need remove atom 72331 need remove atom 72365 need remove atom 72380 need remove atom 72381 need remove atom 72383 need remove atom 72399 need remove atom 72433 need remove atom 72448 need remove atom 72449 need remove atom 72451 need remove atom 72467 need remove atom 72501 need remove atom 72516 need remove atom 72517 need remove atom 72519 need remove atom 72535 need remove atom 72569 need remove atom 72584 need remove atom 72585 need remove atom 72587 need remove atom 72603 [I] need removenum=1120 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4669323650e-01 1.7105573562e-01 5.9254479969e-02 dub= -5.7338822766e-01 1.7105961312e-01 -6.0353446367e-02 duc= 5.4669478643e-01 -1.7327146117e-01 5.9254669972e-02 [I] overall tilt ux= -1.1200814642e+00 3.8774979647e-06 -1.1960792634e-01 uy= 1.5499289242e-06 -3.4432719679e-01 1.9000277220e-07 [I] storedr[0]= -1.4048254696e-02 -1.1065543314e-03 -3.3840082964e-04 [I] originally 137088 atoms [I] insert 0 atoms [I] now 137088 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 137088 atoms [I] remove 1120 atoms [I] now 135968 atoms [I] NP=135968 n=135968 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:04:59 2023 CPU time spent: 11.544609 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 = Sat Aug 26 20:09:07 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 62 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=210800 [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) = 0.014705882352941 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [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= 1.4705882353e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=1.830919e+02 pxpb=0.000000e+00 pypb=2.753191e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 89806 need remove atom 89814 need remove atom 89815 need remove atom 89819 need remove atom 89820 need remove atom 89821 need remove atom 89823 need remove atom 89825 need remove atom 89826 need remove atom 89827 need remove atom 89874 need remove atom 89882 need remove atom 89883 need remove atom 89887 need remove atom 89888 need remove atom 89889 need remove atom 89891 need remove atom 89893 need remove atom 89894 need remove atom 89895 need remove atom 89942 need remove atom 89950 need remove atom 89951 need remove atom 89955 need remove atom 89956 need remove atom 89957 need remove atom 89959 need remove atom 89961 need remove atom 89962 need remove atom 89963 need remove atom 90010 need remove atom 90018 need remove atom 90019 need remove atom 90023 need remove atom 90024 need remove atom 90025 need remove atom 90027 need remove atom 90029 need remove atom 90030 need remove atom 90031 need remove atom 90078 need remove atom 90086 need remove atom 90087 need remove atom 90091 need remove atom 90092 need remove atom 90093 need remove atom 90095 need remove atom 90097 need remove atom 90098 need remove atom 90099 need remove atom 90146 need remove atom 90154 need remove atom 90155 need remove atom 90159 need remove atom 90160 need remove atom 90161 need remove atom 90163 need remove atom 90165 need remove atom 90166 need remove atom 90167 need remove atom 90214 need remove atom 90222 need remove atom 90223 need remove atom 90227 need remove atom 90228 need remove atom 90229 need remove atom 90231 need remove atom 90233 need remove atom 90234 need remove atom 90235 need remove atom 90282 need remove atom 90290 need remove atom 90291 need remove atom 90295 need remove atom 90296 need remove atom 90297 need remove atom 90299 need remove atom 90301 need remove atom 90302 need remove atom 90303 need remove atom 90350 need remove atom 90358 need remove atom 90359 need remove atom 90363 need remove atom 90364 need remove atom 90365 need remove atom 90367 need remove atom 90369 need remove atom 90370 need remove atom 90371 need remove atom 90418 need remove atom 90426 need remove atom 90427 need remove atom 90431 need remove atom 90432 need remove atom 90433 need remove atom 90435 need remove atom 90437 need remove atom 90438 need remove atom 90439 need remove atom 90486 need remove atom 90494 need remove atom 90495 need remove atom 90499 need remove atom 90500 need remove atom 90501 need remove atom 90503 need remove atom 90505 need remove atom 90506 need remove atom 90507 need remove atom 90554 need remove atom 90562 need remove atom 90563 need remove atom 90567 need remove atom 90568 need remove atom 90569 need remove atom 90571 need remove atom 90573 need remove atom 90574 need remove atom 90575 need remove atom 90622 need remove atom 90630 need remove atom 90631 need remove atom 90635 need remove atom 90636 need remove atom 90637 need remove atom 90639 need remove atom 90641 need remove atom 90642 need remove atom 90643 need remove atom 90690 need remove atom 90698 need remove atom 90699 need remove atom 90703 need remove atom 90704 need remove atom 90705 need remove atom 90707 need remove atom 90709 need remove atom 90710 need remove atom 90711 need remove atom 90758 need remove atom 90766 need remove atom 90767 need remove atom 90771 need remove atom 90772 need remove atom 90773 need remove atom 90775 need remove atom 90777 need remove atom 90778 need remove atom 90779 need remove atom 90826 need remove atom 90834 need remove atom 90835 need remove atom 90839 need remove atom 90840 need remove atom 90841 need remove atom 90843 need remove atom 90845 need remove atom 90846 need remove atom 90847 need remove atom 90894 need remove atom 90902 need remove atom 90903 need remove atom 90907 need remove atom 90908 need remove atom 90909 need remove atom 90911 need remove atom 90913 need remove atom 90914 need remove atom 90915 need remove atom 90962 need remove atom 90970 need remove atom 90971 need remove atom 90975 need remove atom 90976 need remove atom 90977 need remove atom 90979 need remove atom 90981 need remove atom 90982 need remove atom 90983 need remove atom 91030 need remove atom 91038 need remove atom 91039 need remove atom 91043 need remove atom 91044 need remove atom 91045 need remove atom 91047 need remove atom 91049 need remove atom 91050 need remove atom 91051 need remove atom 91098 need remove atom 91106 need remove atom 91107 need remove atom 91111 need remove atom 91112 need remove atom 91113 need remove atom 91115 need remove atom 91117 need remove atom 91118 need remove atom 91119 need remove atom 91166 need remove atom 91174 need remove atom 91175 need remove atom 91179 need remove atom 91180 need remove atom 91181 need remove atom 91183 need remove atom 91185 need remove atom 91186 need remove atom 91187 need remove atom 91234 need remove atom 91242 need remove atom 91243 need remove atom 91247 need remove atom 91248 need remove atom 91249 need remove atom 91251 need remove atom 91253 need remove atom 91254 need remove atom 91255 need remove atom 91302 need remove atom 91310 need remove atom 91311 need remove atom 91315 need remove atom 91316 need remove atom 91317 need remove atom 91319 need remove atom 91321 need remove atom 91322 need remove atom 91323 need remove atom 91370 need remove atom 91378 need remove atom 91379 need remove atom 91383 need remove atom 91384 need remove atom 91385 need remove atom 91387 need remove atom 91389 need remove atom 91390 need remove atom 91391 need remove atom 91438 need remove atom 91446 need remove atom 91447 need remove atom 91451 need remove atom 91452 need remove atom 91453 need remove atom 91455 need remove atom 91457 need remove atom 91458 need remove atom 91459 need remove atom 91506 need remove atom 91514 need remove atom 91515 need remove atom 91519 need remove atom 91520 need remove atom 91521 need remove atom 91523 need remove atom 91525 need remove atom 91526 need remove atom 91527 need remove atom 91574 need remove atom 91582 need remove atom 91583 need remove atom 91587 need remove atom 91588 need remove atom 91589 need remove atom 91591 need remove atom 91593 need remove atom 91594 need remove atom 91595 need remove atom 91642 need remove atom 91650 need remove atom 91651 need remove atom 91655 need remove atom 91656 need remove atom 91657 need remove atom 91659 need remove atom 91661 need remove atom 91662 need remove atom 91663 need remove atom 91710 need remove atom 91718 need remove atom 91719 need remove atom 91723 need remove atom 91724 need remove atom 91725 need remove atom 91727 need remove atom 91729 need remove atom 91730 need remove atom 91731 need remove atom 91778 need remove atom 91786 need remove atom 91787 need remove atom 91791 need remove atom 91792 need remove atom 91793 need remove atom 91795 need remove atom 91797 need remove atom 91798 need remove atom 91799 need remove atom 91846 need remove atom 91854 need remove atom 91855 need remove atom 91859 need remove atom 91860 need remove atom 91861 need remove atom 91863 need remove atom 91865 need remove atom 91866 need remove atom 91867 need remove atom 91914 need remove atom 91922 need remove atom 91923 need remove atom 91927 need remove atom 91928 need remove atom 91929 need remove atom 91931 need remove atom 91933 need remove atom 91934 need remove atom 91935 need remove atom 91982 need remove atom 91990 need remove atom 91991 need remove atom 91995 need remove atom 91996 need remove atom 91997 need remove atom 91999 need remove atom 92001 need remove atom 92002 need remove atom 92003 need remove atom 92050 need remove atom 92058 need remove atom 92059 need remove atom 92063 need remove atom 92064 need remove atom 92065 need remove atom 92067 need remove atom 92069 need remove atom 92070 need remove atom 92071 need remove atom 92118 need remove atom 92126 need remove atom 92127 need remove atom 92131 need remove atom 92132 need remove atom 92133 need remove atom 92135 need remove atom 92137 need remove atom 92138 need remove atom 92139 need remove atom 92186 need remove atom 92194 need remove atom 92195 need remove atom 92199 need remove atom 92200 need remove atom 92201 need remove atom 92203 need remove atom 92205 need remove atom 92206 need remove atom 92207 need remove atom 92254 need remove atom 92262 need remove atom 92263 need remove atom 92267 need remove atom 92268 need remove atom 92269 need remove atom 92271 need remove atom 92273 need remove atom 92274 need remove atom 92275 need remove atom 92322 need remove atom 92330 need remove atom 92331 need remove atom 92335 need remove atom 92336 need remove atom 92337 need remove atom 92339 need remove atom 92341 need remove atom 92342 need remove atom 92343 need remove atom 92390 need remove atom 92398 need remove atom 92399 need remove atom 92403 need remove atom 92404 need remove atom 92405 need remove atom 92407 need remove atom 92409 need remove atom 92410 need remove atom 92411 need remove atom 92458 need remove atom 92466 need remove atom 92467 need remove atom 92471 need remove atom 92472 need remove atom 92473 need remove atom 92475 need remove atom 92477 need remove atom 92478 need remove atom 92479 need remove atom 92526 need remove atom 92534 need remove atom 92535 need remove atom 92539 need remove atom 92540 need remove atom 92541 need remove atom 92543 need remove atom 92545 need remove atom 92546 need remove atom 92547 need remove atom 92594 need remove atom 92602 need remove atom 92603 need remove atom 92607 need remove atom 92608 need remove atom 92609 need remove atom 92611 need remove atom 92613 need remove atom 92614 need remove atom 92615 need remove atom 92662 need remove atom 92670 need remove atom 92671 need remove atom 92675 need remove atom 92676 need remove atom 92677 need remove atom 92679 need remove atom 92681 need remove atom 92682 need remove atom 92683 need remove atom 92730 need remove atom 92738 need remove atom 92739 need remove atom 92743 need remove atom 92744 need remove atom 92745 need remove atom 92747 need remove atom 92749 need remove atom 92750 need remove atom 92751 need remove atom 92798 need remove atom 92806 need remove atom 92807 need remove atom 92811 need remove atom 92812 need remove atom 92813 need remove atom 92815 need remove atom 92817 need remove atom 92818 need remove atom 92819 need remove atom 92866 need remove atom 92874 need remove atom 92875 need remove atom 92879 need remove atom 92880 need remove atom 92881 need remove atom 92883 need remove atom 92885 need remove atom 92886 need remove atom 92887 need remove atom 92934 need remove atom 92942 need remove atom 92943 need remove atom 92947 need remove atom 92948 need remove atom 92949 need remove atom 92951 need remove atom 92953 need remove atom 92954 need remove atom 92955 need remove atom 93002 need remove atom 93010 need remove atom 93011 need remove atom 93015 need remove atom 93016 need remove atom 93017 need remove atom 93019 need remove atom 93021 need remove atom 93022 need remove atom 93023 need remove atom 93070 need remove atom 93078 need remove atom 93079 need remove atom 93083 need remove atom 93084 need remove atom 93085 need remove atom 93087 need remove atom 93089 need remove atom 93090 need remove atom 93091 need remove atom 93138 need remove atom 93146 need remove atom 93147 need remove atom 93151 need remove atom 93152 need remove atom 93153 need remove atom 93155 need remove atom 93157 need remove atom 93158 need remove atom 93159 need remove atom 93206 need remove atom 93214 need remove atom 93215 need remove atom 93219 need remove atom 93220 need remove atom 93221 need remove atom 93223 need remove atom 93225 need remove atom 93226 need remove atom 93227 need remove atom 93274 need remove atom 93282 need remove atom 93283 need remove atom 93287 need remove atom 93288 need remove atom 93289 need remove atom 93291 need remove atom 93293 need remove atom 93294 need remove atom 93295 need remove atom 93342 need remove atom 93350 need remove atom 93351 need remove atom 93355 need remove atom 93356 need remove atom 93357 need remove atom 93359 need remove atom 93361 need remove atom 93362 need remove atom 93363 need remove atom 93410 need remove atom 93418 need remove atom 93419 need remove atom 93423 need remove atom 93424 need remove atom 93425 need remove atom 93427 need remove atom 93429 need remove atom 93430 need remove atom 93431 need remove atom 93478 need remove atom 93486 need remove atom 93487 need remove atom 93491 need remove atom 93492 need remove atom 93493 need remove atom 93495 need remove atom 93497 need remove atom 93498 need remove atom 93499 need remove atom 93546 need remove atom 93554 need remove atom 93555 need remove atom 93559 need remove atom 93560 need remove atom 93561 need remove atom 93563 need remove atom 93565 need remove atom 93566 need remove atom 93567 need remove atom 93614 need remove atom 93622 need remove atom 93623 need remove atom 93627 need remove atom 93628 need remove atom 93629 need remove atom 93631 need remove atom 93633 need remove atom 93634 need remove atom 93635 need remove atom 93682 need remove atom 93690 need remove atom 93691 need remove atom 93695 need remove atom 93696 need remove atom 93697 need remove atom 93699 need remove atom 93701 need remove atom 93702 need remove atom 93703 need remove atom 93750 need remove atom 93758 need remove atom 93759 need remove atom 93763 need remove atom 93764 need remove atom 93765 need remove atom 93767 need remove atom 93769 need remove atom 93770 need remove atom 93771 need remove atom 93818 need remove atom 93826 need remove atom 93827 need remove atom 93831 need remove atom 93832 need remove atom 93833 need remove atom 93835 need remove atom 93837 need remove atom 93838 need remove atom 93839 need remove atom 93886 need remove atom 93894 need remove atom 93895 need remove atom 93899 need remove atom 93900 need remove atom 93901 need remove atom 93903 need remove atom 93905 need remove atom 93906 need remove atom 93907 need remove atom 93954 need remove atom 93962 need remove atom 93963 need remove atom 93967 need remove atom 93968 need remove atom 93969 need remove atom 93971 need remove atom 93973 need remove atom 93974 need remove atom 93975 need remove atom 94022 need remove atom 94030 need remove atom 94031 need remove atom 94035 need remove atom 94036 need remove atom 94037 need remove atom 94039 need remove atom 94041 need remove atom 94042 need remove atom 94043 need remove atom 94090 need remove atom 94098 need remove atom 94099 need remove atom 94103 need remove atom 94104 need remove atom 94105 need remove atom 94107 need remove atom 94109 need remove atom 94110 need remove atom 94111 need remove atom 94158 need remove atom 94166 need remove atom 94167 need remove atom 94171 need remove atom 94172 need remove atom 94173 need remove atom 94175 need remove atom 94177 need remove atom 94178 need remove atom 94179 need remove atom 94226 need remove atom 94234 need remove atom 94235 need remove atom 94239 need remove atom 94240 need remove atom 94241 need remove atom 94243 need remove atom 94245 need remove atom 94246 need remove atom 94247 need remove atom 94294 need remove atom 94302 need remove atom 94303 need remove atom 94307 need remove atom 94308 need remove atom 94309 need remove atom 94311 need remove atom 94313 need remove atom 94314 need remove atom 94315 need remove atom 94362 need remove atom 94370 need remove atom 94371 need remove atom 94375 need remove atom 94376 need remove atom 94377 need remove atom 94379 need remove atom 94381 need remove atom 94382 need remove atom 94383 need remove atom 94430 need remove atom 94438 need remove atom 94439 need remove atom 94443 need remove atom 94444 need remove atom 94445 need remove atom 94447 need remove atom 94449 need remove atom 94450 need remove atom 94451 need remove atom 94498 need remove atom 94506 need remove atom 94507 need remove atom 94511 need remove atom 94512 need remove atom 94513 need remove atom 94515 need remove atom 94517 need remove atom 94518 need remove atom 94519 need remove atom 94566 need remove atom 94574 need remove atom 94575 need remove atom 94579 need remove atom 94580 need remove atom 94581 need remove atom 94583 need remove atom 94585 need remove atom 94586 need remove atom 94587 need remove atom 94634 need remove atom 94642 need remove atom 94643 need remove atom 94647 need remove atom 94648 need remove atom 94649 need remove atom 94651 need remove atom 94653 need remove atom 94654 need remove atom 94655 need remove atom 94702 need remove atom 94710 need remove atom 94711 need remove atom 94715 need remove atom 94716 need remove atom 94717 need remove atom 94719 need remove atom 94721 need remove atom 94722 need remove atom 94723 need remove atom 94770 need remove atom 94778 need remove atom 94779 need remove atom 94783 need remove atom 94784 need remove atom 94785 need remove atom 94787 need remove atom 94789 need remove atom 94790 need remove atom 94791 need remove atom 94838 need remove atom 94846 need remove atom 94847 need remove atom 94851 need remove atom 94852 need remove atom 94853 need remove atom 94855 need remove atom 94857 need remove atom 94858 need remove atom 94859 need remove atom 94906 need remove atom 94914 need remove atom 94915 need remove atom 94919 need remove atom 94920 need remove atom 94921 need remove atom 94923 need remove atom 94925 need remove atom 94926 need remove atom 94927 need remove atom 94974 need remove atom 94982 need remove atom 94983 need remove atom 94987 need remove atom 94988 need remove atom 94989 need remove atom 94991 need remove atom 94993 need remove atom 94994 need remove atom 94995 need remove atom 95042 need remove atom 95050 need remove atom 95051 need remove atom 95055 need remove atom 95056 need remove atom 95057 need remove atom 95059 need remove atom 95061 need remove atom 95062 need remove atom 95063 need remove atom 95110 need remove atom 95118 need remove atom 95119 need remove atom 95123 need remove atom 95124 need remove atom 95125 need remove atom 95127 need remove atom 95129 need remove atom 95130 need remove atom 95131 need remove atom 95178 need remove atom 95186 need remove atom 95187 need remove atom 95191 need remove atom 95192 need remove atom 95193 need remove atom 95195 need remove atom 95197 need remove atom 95198 need remove atom 95199 need remove atom 95246 need remove atom 95254 need remove atom 95255 need remove atom 95259 need remove atom 95260 need remove atom 95261 need remove atom 95263 need remove atom 95265 need remove atom 95266 need remove atom 95267 need remove atom 95314 need remove atom 95322 need remove atom 95323 need remove atom 95327 need remove atom 95328 need remove atom 95329 need remove atom 95331 need remove atom 95333 need remove atom 95334 need remove atom 95335 need remove atom 95382 need remove atom 95390 need remove atom 95391 need remove atom 95395 need remove atom 95396 need remove atom 95397 need remove atom 95399 need remove atom 95401 need remove atom 95402 need remove atom 95403 need remove atom 95450 need remove atom 95458 need remove atom 95459 need remove atom 95463 need remove atom 95464 need remove atom 95465 need remove atom 95467 need remove atom 95469 need remove atom 95470 need remove atom 95471 need remove atom 95518 need remove atom 95526 need remove atom 95527 need remove atom 95531 need remove atom 95532 need remove atom 95533 need remove atom 95535 need remove atom 95537 need remove atom 95538 need remove atom 95539 need remove atom 95586 need remove atom 95594 need remove atom 95595 need remove atom 95599 need remove atom 95600 need remove atom 95601 need remove atom 95603 need remove atom 95605 need remove atom 95606 need remove atom 95607 need remove atom 95654 need remove atom 95662 need remove atom 95663 need remove atom 95667 need remove atom 95668 need remove atom 95669 need remove atom 95671 need remove atom 95673 need remove atom 95674 need remove atom 95675 need remove atom 95722 need remove atom 95730 need remove atom 95731 need remove atom 95735 need remove atom 95736 need remove atom 95737 need remove atom 95739 need remove atom 95741 need remove atom 95742 need remove atom 95743 need remove atom 95790 need remove atom 95798 need remove atom 95799 need remove atom 95803 need remove atom 95804 need remove atom 95805 need remove atom 95807 need remove atom 95809 need remove atom 95810 need remove atom 95811 need remove atom 95858 need remove atom 95866 need remove atom 95867 need remove atom 95871 need remove atom 95872 need remove atom 95873 need remove atom 95875 need remove atom 95877 need remove atom 95878 need remove atom 95879 need remove atom 95926 need remove atom 95934 need remove atom 95935 need remove atom 95939 need remove atom 95940 need remove atom 95941 need remove atom 95943 need remove atom 95945 need remove atom 95946 need remove atom 95947 need remove atom 95994 need remove atom 96002 need remove atom 96003 need remove atom 96007 need remove atom 96008 need remove atom 96009 need remove atom 96011 need remove atom 96013 need remove atom 96014 need remove atom 96015 need remove atom 96062 need remove atom 96070 need remove atom 96071 need remove atom 96075 need remove atom 96076 need remove atom 96077 need remove atom 96079 need remove atom 96081 need remove atom 96082 need remove atom 96083 need remove atom 96130 need remove atom 96138 need remove atom 96139 need remove atom 96143 need remove atom 96144 need remove atom 96145 need remove atom 96147 need remove atom 96149 need remove atom 96150 need remove atom 96151 need remove atom 96198 need remove atom 96206 need remove atom 96207 need remove atom 96211 need remove atom 96212 need remove atom 96213 need remove atom 96215 need remove atom 96217 need remove atom 96218 need remove atom 96219 need remove atom 96266 need remove atom 96274 need remove atom 96275 need remove atom 96279 need remove atom 96280 need remove atom 96281 need remove atom 96283 need remove atom 96285 need remove atom 96286 need remove atom 96287 need remove atom 96334 need remove atom 96342 need remove atom 96343 need remove atom 96347 need remove atom 96348 need remove atom 96349 need remove atom 96351 need remove atom 96353 need remove atom 96354 need remove atom 96355 need remove atom 96402 need remove atom 96410 need remove atom 96411 need remove atom 96415 need remove atom 96416 need remove atom 96417 need remove atom 96419 need remove atom 96421 need remove atom 96422 need remove atom 96423 need remove atom 96470 need remove atom 96478 need remove atom 96479 need remove atom 96483 need remove atom 96484 need remove atom 96485 need remove atom 96487 need remove atom 96489 need remove atom 96490 need remove atom 96491 need remove atom 96538 need remove atom 96546 need remove atom 96547 need remove atom 96551 need remove atom 96552 need remove atom 96553 need remove atom 96555 need remove atom 96557 need remove atom 96558 need remove atom 96559 need remove atom 96606 need remove atom 96614 need remove atom 96615 need remove atom 96619 need remove atom 96620 need remove atom 96621 need remove atom 96623 need remove atom 96625 need remove atom 96626 need remove atom 96627 need remove atom 96674 need remove atom 96682 need remove atom 96683 need remove atom 96687 need remove atom 96688 need remove atom 96689 need remove atom 96691 need remove atom 96693 need remove atom 96694 need remove atom 96695 need remove atom 96742 need remove atom 96750 need remove atom 96751 need remove atom 96755 need remove atom 96756 need remove atom 96757 need remove atom 96759 need remove atom 96761 need remove atom 96762 need remove atom 96763 need remove atom 96810 need remove atom 96818 need remove atom 96819 need remove atom 96823 need remove atom 96824 need remove atom 96825 need remove atom 96827 need remove atom 96829 need remove atom 96830 need remove atom 96831 need remove atom 96878 need remove atom 96886 need remove atom 96887 need remove atom 96891 need remove atom 96892 need remove atom 96893 need remove atom 96895 need remove atom 96897 need remove atom 96898 need remove atom 96899 need remove atom 96946 need remove atom 96954 need remove atom 96955 need remove atom 96959 need remove atom 96960 need remove atom 96961 need remove atom 96963 need remove atom 96965 need remove atom 96966 need remove atom 96967 need remove atom 97014 need remove atom 97022 need remove atom 97023 need remove atom 97027 need remove atom 97028 need remove atom 97029 need remove atom 97031 need remove atom 97033 need remove atom 97034 need remove atom 97035 need remove atom 97082 need remove atom 97090 need remove atom 97091 need remove atom 97095 need remove atom 97096 need remove atom 97097 need remove atom 97099 need remove atom 97101 need remove atom 97102 need remove atom 97103 need remove atom 97150 need remove atom 97158 need remove atom 97159 need remove atom 97163 need remove atom 97164 need remove atom 97165 need remove atom 97167 need remove atom 97169 need remove atom 97170 need remove atom 97171 need remove atom 97218 need remove atom 97226 need remove atom 97227 need remove atom 97231 need remove atom 97232 need remove atom 97233 need remove atom 97235 need remove atom 97237 need remove atom 97238 need remove atom 97239 need remove atom 97286 need remove atom 97294 need remove atom 97295 need remove atom 97299 need remove atom 97300 need remove atom 97301 need remove atom 97303 need remove atom 97305 need remove atom 97306 need remove atom 97307 need remove atom 97354 need remove atom 97362 need remove atom 97363 need remove atom 97367 need remove atom 97368 need remove atom 97369 need remove atom 97371 need remove atom 97373 need remove atom 97374 need remove atom 97375 need remove atom 97422 need remove atom 97430 need remove atom 97431 need remove atom 97435 need remove atom 97436 need remove atom 97437 need remove atom 97439 need remove atom 97441 need remove atom 97442 need remove atom 97443 need remove atom 97490 need remove atom 97498 need remove atom 97499 need remove atom 97503 need remove atom 97504 need remove atom 97505 need remove atom 97507 need remove atom 97509 need remove atom 97510 need remove atom 97511 need remove atom 97558 need remove atom 97566 need remove atom 97567 need remove atom 97571 need remove atom 97572 need remove atom 97573 need remove atom 97575 need remove atom 97577 need remove atom 97578 need remove atom 97579 need remove atom 97626 need remove atom 97634 need remove atom 97635 need remove atom 97639 need remove atom 97640 need remove atom 97641 need remove atom 97643 need remove atom 97645 need remove atom 97646 need remove atom 97647 need remove atom 97694 need remove atom 97702 need remove atom 97703 need remove atom 97707 need remove atom 97708 need remove atom 97709 need remove atom 97711 need remove atom 97713 need remove atom 97714 need remove atom 97715 need remove atom 97762 need remove atom 97770 need remove atom 97771 need remove atom 97775 need remove atom 97776 need remove atom 97777 need remove atom 97779 need remove atom 97781 need remove atom 97782 need remove atom 97783 need remove atom 97830 need remove atom 97838 need remove atom 97839 need remove atom 97843 need remove atom 97844 need remove atom 97845 need remove atom 97847 need remove atom 97849 need remove atom 97850 need remove atom 97851 need remove atom 97898 need remove atom 97906 need remove atom 97907 need remove atom 97911 need remove atom 97912 need remove atom 97913 need remove atom 97915 need remove atom 97917 need remove atom 97918 need remove atom 97919 need remove atom 97966 need remove atom 97974 need remove atom 97975 need remove atom 97979 need remove atom 97980 need remove atom 97981 need remove atom 97983 need remove atom 97985 need remove atom 97986 need remove atom 97987 need remove atom 98034 need remove atom 98042 need remove atom 98043 need remove atom 98047 need remove atom 98048 need remove atom 98049 need remove atom 98051 need remove atom 98053 need remove atom 98054 need remove atom 98055 need remove atom 98102 need remove atom 98110 need remove atom 98111 need remove atom 98115 need remove atom 98116 need remove atom 98117 need remove atom 98119 need remove atom 98121 need remove atom 98122 need remove atom 98123 need remove atom 98170 need remove atom 98178 need remove atom 98179 need remove atom 98183 need remove atom 98184 need remove atom 98185 need remove atom 98187 need remove atom 98189 need remove atom 98190 need remove atom 98191 need remove atom 98238 need remove atom 98246 need remove atom 98247 need remove atom 98251 need remove atom 98252 need remove atom 98253 need remove atom 98255 need remove atom 98257 need remove atom 98258 need remove atom 98259 need remove atom 98306 need remove atom 98314 need remove atom 98315 need remove atom 98319 need remove atom 98320 need remove atom 98321 need remove atom 98323 need remove atom 98325 need remove atom 98326 need remove atom 98327 need remove atom 98374 need remove atom 98382 need remove atom 98383 need remove atom 98387 need remove atom 98388 need remove atom 98389 need remove atom 98391 need remove atom 98393 need remove atom 98394 need remove atom 98395 need remove atom 98442 need remove atom 98450 need remove atom 98451 need remove atom 98455 need remove atom 98456 need remove atom 98457 need remove atom 98459 need remove atom 98461 need remove atom 98462 need remove atom 98463 need remove atom 98510 need remove atom 98518 need remove atom 98519 need remove atom 98523 need remove atom 98524 need remove atom 98525 need remove atom 98527 need remove atom 98529 need remove atom 98530 need remove atom 98531 need remove atom 98578 need remove atom 98586 need remove atom 98587 need remove atom 98591 need remove atom 98592 need remove atom 98593 need remove atom 98595 need remove atom 98597 need remove atom 98598 need remove atom 98599 need remove atom 98646 need remove atom 98654 need remove atom 98655 need remove atom 98659 need remove atom 98660 need remove atom 98661 need remove atom 98663 need remove atom 98665 need remove atom 98666 need remove atom 98667 need remove atom 98714 need remove atom 98722 need remove atom 98723 need remove atom 98727 need remove atom 98728 need remove atom 98729 need remove atom 98731 need remove atom 98733 need remove atom 98734 need remove atom 98735 need remove atom 98782 need remove atom 98790 need remove atom 98791 need remove atom 98795 need remove atom 98796 need remove atom 98797 need remove atom 98799 need remove atom 98801 need remove atom 98802 need remove atom 98803 need remove atom 98850 need remove atom 98858 need remove atom 98859 need remove atom 98863 need remove atom 98864 need remove atom 98865 need remove atom 98867 need remove atom 98869 need remove atom 98870 need remove atom 98871 need remove atom 98918 need remove atom 98926 need remove atom 98927 need remove atom 98931 need remove atom 98932 need remove atom 98933 need remove atom 98935 need remove atom 98937 need remove atom 98938 need remove atom 98939 need remove atom 98986 need remove atom 98994 need remove atom 98995 need remove atom 98999 need remove atom 99000 need remove atom 99001 need remove atom 99003 need remove atom 99005 need remove atom 99006 need remove atom 99007 need remove atom 99054 need remove atom 99062 need remove atom 99063 need remove atom 99067 need remove atom 99068 need remove atom 99069 need remove atom 99071 need remove atom 99073 need remove atom 99074 need remove atom 99075 need remove atom 99122 need remove atom 99130 need remove atom 99131 need remove atom 99135 need remove atom 99136 need remove atom 99137 need remove atom 99139 need remove atom 99141 need remove atom 99142 need remove atom 99143 need remove atom 99190 need remove atom 99198 need remove atom 99199 need remove atom 99203 need remove atom 99204 need remove atom 99205 need remove atom 99207 need remove atom 99209 need remove atom 99210 need remove atom 99211 need remove atom 99258 need remove atom 99266 need remove atom 99267 need remove atom 99271 need remove atom 99272 need remove atom 99273 need remove atom 99275 need remove atom 99277 need remove atom 99278 need remove atom 99279 need remove atom 99326 need remove atom 99334 need remove atom 99335 need remove atom 99339 need remove atom 99340 need remove atom 99341 need remove atom 99343 need remove atom 99345 need remove atom 99346 need remove atom 99347 need remove atom 99394 need remove atom 99402 need remove atom 99403 need remove atom 99407 need remove atom 99408 need remove atom 99409 need remove atom 99411 need remove atom 99413 need remove atom 99414 need remove atom 99415 need remove atom 99462 need remove atom 99470 need remove atom 99471 need remove atom 99475 need remove atom 99476 need remove atom 99477 need remove atom 99479 need remove atom 99481 need remove atom 99482 need remove atom 99483 need remove atom 99530 need remove atom 99538 need remove atom 99539 need remove atom 99543 need remove atom 99544 need remove atom 99545 need remove atom 99547 need remove atom 99549 need remove atom 99550 need remove atom 99551 need remove atom 99598 need remove atom 99606 need remove atom 99607 need remove atom 99611 need remove atom 99612 need remove atom 99613 need remove atom 99615 need remove atom 99617 need remove atom 99618 need remove atom 99619 need remove atom 99666 need remove atom 99674 need remove atom 99675 need remove atom 99679 need remove atom 99680 need remove atom 99681 need remove atom 99683 need remove atom 99685 need remove atom 99686 need remove atom 99687 need remove atom 99734 need remove atom 99742 need remove atom 99743 need remove atom 99747 need remove atom 99748 need remove atom 99749 need remove atom 99751 need remove atom 99753 need remove atom 99754 need remove atom 99755 need remove atom 99802 need remove atom 99810 need remove atom 99811 need remove atom 99815 need remove atom 99816 need remove atom 99817 need remove atom 99819 need remove atom 99821 need remove atom 99822 need remove atom 99823 need remove atom 99870 need remove atom 99878 need remove atom 99879 need remove atom 99883 need remove atom 99884 need remove atom 99885 need remove atom 99887 need remove atom 99889 need remove atom 99890 need remove atom 99891 need remove atom 99938 need remove atom 99946 need remove atom 99947 need remove atom 99951 need remove atom 99952 need remove atom 99953 need remove atom 99955 need remove atom 99957 need remove atom 99958 need remove atom 99959 need remove atom 100006 need remove atom 100014 need remove atom 100015 need remove atom 100019 need remove atom 100020 need remove atom 100021 need remove atom 100023 need remove atom 100025 need remove atom 100026 need remove atom 100027 need remove atom 100074 need remove atom 100082 need remove atom 100083 need remove atom 100087 need remove atom 100088 need remove atom 100089 need remove atom 100091 need remove atom 100093 need remove atom 100094 need remove atom 100095 need remove atom 100142 need remove atom 100150 need remove atom 100151 need remove atom 100155 need remove atom 100156 need remove atom 100157 need remove atom 100159 need remove atom 100161 need remove atom 100162 need remove atom 100163 need remove atom 100210 need remove atom 100218 need remove atom 100219 need remove atom 100223 need remove atom 100224 need remove atom 100225 need remove atom 100227 need remove atom 100229 need remove atom 100230 need remove atom 100231 need remove atom 100278 need remove atom 100286 need remove atom 100287 need remove atom 100291 need remove atom 100292 need remove atom 100293 need remove atom 100295 need remove atom 100297 need remove atom 100298 need remove atom 100299 [I] need removenum=1550 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4620136039e-01 1.7122419856e-01 5.9161323703e-02 dub= -5.7284450815e-01 1.7122801691e-01 -6.0246477451e-02 duc= 5.4620291474e-01 -1.7342773024e-01 5.9161513554e-02 [I] overall tilt ux= -1.1190458685e+00 3.8183436184e-06 -1.1940780115e-01 uy= 1.5543473065e-06 -3.4465192881e-01 1.8985029625e-07 [I] storedr[0]= -1.3947618051e-02 -1.1004190973e-03 -3.5114094655e-04 [I] originally 210800 atoms [I] insert 0 atoms [I] now 210800 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 210800 atoms [I] remove 1550 atoms [I] now 209250 atoms [I] NP=209250 n=209250 [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 [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:09:27 2023 CPU time spent: 17.907336 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 = Sat Aug 26 20:17:29 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 68 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=254320 [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) = 0.013368983957219 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [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= 1.3368983957e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=2.014011e+02 pxpb=0.000000e+00 pypb=3.019629e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 121400 need remove atom 121401 need remove atom 121416 need remove atom 121417 need remove atom 121419 need remove atom 121468 need remove atom 121469 need remove atom 121484 need remove atom 121485 need remove atom 121487 need remove atom 121536 need remove atom 121537 need remove atom 121552 need remove atom 121553 need remove atom 121555 need remove atom 121604 need remove atom 121605 need remove atom 121620 need remove atom 121621 need remove atom 121623 need remove atom 121672 need remove atom 121673 need remove atom 121688 need remove atom 121689 need remove atom 121691 need remove atom 121731 need remove atom 121733 need remove atom 121740 need remove atom 121741 need remove atom 121748 need remove atom 121749 need remove atom 121756 need remove atom 121757 need remove atom 121759 need remove atom 121767 need remove atom 121799 need remove atom 121801 need remove atom 121808 need remove atom 121809 need remove atom 121816 need remove atom 121817 need remove atom 121824 need remove atom 121825 need remove atom 121827 need remove atom 121835 need remove atom 121867 need remove atom 121869 need remove atom 121876 need remove atom 121877 need remove atom 121884 need remove atom 121885 need remove atom 121892 need remove atom 121893 need remove atom 121895 need remove atom 121903 need remove atom 121935 need remove atom 121937 need remove atom 121944 need remove atom 121945 need remove atom 121952 need remove atom 121953 need remove atom 121960 need remove atom 121961 need remove atom 121963 need remove atom 121971 need remove atom 122003 need remove atom 122005 need remove atom 122012 need remove atom 122013 need remove atom 122020 need remove atom 122021 need remove atom 122028 need remove atom 122029 need remove atom 122031 need remove atom 122039 need remove atom 122071 need remove atom 122073 need remove atom 122080 need remove atom 122081 need remove atom 122088 need remove atom 122089 need remove atom 122096 need remove atom 122097 need remove atom 122099 need remove atom 122107 need remove atom 122139 need remove atom 122141 need remove atom 122148 need remove atom 122149 need remove atom 122156 need remove atom 122157 need remove atom 122164 need remove atom 122165 need remove atom 122167 need remove atom 122175 need remove atom 122207 need remove atom 122209 need remove atom 122216 need remove atom 122217 need remove atom 122224 need remove atom 122225 need remove atom 122232 need remove atom 122233 need remove atom 122235 need remove atom 122243 need remove atom 122275 need remove atom 122277 need remove atom 122284 need remove atom 122285 need remove atom 122292 need remove atom 122293 need remove atom 122300 need remove atom 122301 need remove atom 122303 need remove atom 122311 need remove atom 122343 need remove atom 122345 need remove atom 122352 need remove atom 122353 need remove atom 122360 need remove atom 122361 need remove atom 122368 need remove atom 122369 need remove atom 122371 need remove atom 122379 need remove atom 122411 need remove atom 122413 need remove atom 122420 need remove atom 122421 need remove atom 122428 need remove atom 122429 need remove atom 122436 need remove atom 122437 need remove atom 122439 need remove atom 122447 need remove atom 122479 need remove atom 122481 need remove atom 122488 need remove atom 122489 need remove atom 122496 need remove atom 122497 need remove atom 122504 need remove atom 122505 need remove atom 122507 need remove atom 122515 need remove atom 122547 need remove atom 122549 need remove atom 122556 need remove atom 122557 need remove atom 122564 need remove atom 122565 need remove atom 122572 need remove atom 122573 need remove atom 122575 need remove atom 122583 need remove atom 122615 need remove atom 122617 need remove atom 122624 need remove atom 122625 need remove atom 122632 need remove atom 122633 need remove atom 122640 need remove atom 122641 need remove atom 122643 need remove atom 122651 need remove atom 122683 need remove atom 122685 need remove atom 122692 need remove atom 122693 need remove atom 122700 need remove atom 122701 need remove atom 122708 need remove atom 122709 need remove atom 122711 need remove atom 122719 need remove atom 122751 need remove atom 122753 need remove atom 122760 need remove atom 122761 need remove atom 122768 need remove atom 122769 need remove atom 122776 need remove atom 122777 need remove atom 122779 need remove atom 122787 need remove atom 122819 need remove atom 122821 need remove atom 122828 need remove atom 122829 need remove atom 122836 need remove atom 122837 need remove atom 122844 need remove atom 122845 need remove atom 122847 need remove atom 122855 need remove atom 122887 need remove atom 122889 need remove atom 122896 need remove atom 122897 need remove atom 122904 need remove atom 122905 need remove atom 122912 need remove atom 122913 need remove atom 122915 need remove atom 122923 need remove atom 122955 need remove atom 122957 need remove atom 122964 need remove atom 122965 need remove atom 122972 need remove atom 122973 need remove atom 122980 need remove atom 122981 need remove atom 122983 need remove atom 122991 need remove atom 123023 need remove atom 123025 need remove atom 123032 need remove atom 123033 need remove atom 123040 need remove atom 123041 need remove atom 123048 need remove atom 123049 need remove atom 123051 need remove atom 123059 need remove atom 123091 need remove atom 123093 need remove atom 123100 need remove atom 123101 need remove atom 123108 need remove atom 123109 need remove atom 123116 need remove atom 123117 need remove atom 123119 need remove atom 123127 need remove atom 123159 need remove atom 123161 need remove atom 123168 need remove atom 123169 need remove atom 123176 need remove atom 123177 need remove atom 123184 need remove atom 123185 need remove atom 123187 need remove atom 123195 need remove atom 123227 need remove atom 123229 need remove atom 123236 need remove atom 123237 need remove atom 123244 need remove atom 123245 need remove atom 123252 need remove atom 123253 need remove atom 123255 need remove atom 123263 need remove atom 123295 need remove atom 123297 need remove atom 123304 need remove atom 123305 need remove atom 123312 need remove atom 123313 need remove atom 123320 need remove atom 123321 need remove atom 123323 need remove atom 123331 need remove atom 123363 need remove atom 123365 need remove atom 123372 need remove atom 123373 need remove atom 123380 need remove atom 123381 need remove atom 123388 need remove atom 123389 need remove atom 123391 need remove atom 123399 need remove atom 123431 need remove atom 123433 need remove atom 123440 need remove atom 123441 need remove atom 123448 need remove atom 123449 need remove atom 123456 need remove atom 123457 need remove atom 123459 need remove atom 123467 need remove atom 123499 need remove atom 123501 need remove atom 123508 need remove atom 123509 need remove atom 123516 need remove atom 123517 need remove atom 123524 need remove atom 123525 need remove atom 123527 need remove atom 123535 need remove atom 123567 need remove atom 123569 need remove atom 123576 need remove atom 123577 need remove atom 123584 need remove atom 123585 need remove atom 123592 need remove atom 123593 need remove atom 123595 need remove atom 123603 need remove atom 123635 need remove atom 123637 need remove atom 123644 need remove atom 123645 need remove atom 123652 need remove atom 123653 need remove atom 123660 need remove atom 123661 need remove atom 123663 need remove atom 123671 need remove atom 123703 need remove atom 123705 need remove atom 123712 need remove atom 123713 need remove atom 123720 need remove atom 123721 need remove atom 123728 need remove atom 123729 need remove atom 123731 need remove atom 123739 need remove atom 123771 need remove atom 123773 need remove atom 123780 need remove atom 123781 need remove atom 123788 need remove atom 123789 need remove atom 123796 need remove atom 123797 need remove atom 123799 need remove atom 123807 need remove atom 123839 need remove atom 123841 need remove atom 123848 need remove atom 123849 need remove atom 123856 need remove atom 123857 need remove atom 123864 need remove atom 123865 need remove atom 123867 need remove atom 123875 need remove atom 123907 need remove atom 123909 need remove atom 123916 need remove atom 123917 need remove atom 123924 need remove atom 123925 need remove atom 123932 need remove atom 123933 need remove atom 123935 need remove atom 123943 need remove atom 123975 need remove atom 123977 need remove atom 123984 need remove atom 123985 need remove atom 123992 need remove atom 123993 need remove atom 124000 need remove atom 124001 need remove atom 124003 need remove atom 124011 need remove atom 124043 need remove atom 124045 need remove atom 124052 need remove atom 124053 need remove atom 124060 need remove atom 124061 need remove atom 124068 need remove atom 124069 need remove atom 124071 need remove atom 124079 need remove atom 124111 need remove atom 124113 need remove atom 124120 need remove atom 124121 need remove atom 124128 need remove atom 124129 need remove atom 124136 need remove atom 124137 need remove atom 124139 need remove atom 124147 need remove atom 124179 need remove atom 124181 need remove atom 124188 need remove atom 124189 need remove atom 124196 need remove atom 124197 need remove atom 124204 need remove atom 124205 need remove atom 124207 need remove atom 124215 need remove atom 124247 need remove atom 124249 need remove atom 124256 need remove atom 124257 need remove atom 124264 need remove atom 124265 need remove atom 124272 need remove atom 124273 need remove atom 124275 need remove atom 124283 need remove atom 124315 need remove atom 124317 need remove atom 124324 need remove atom 124325 need remove atom 124332 need remove atom 124333 need remove atom 124340 need remove atom 124341 need remove atom 124343 need remove atom 124351 need remove atom 124383 need remove atom 124385 need remove atom 124392 need remove atom 124393 need remove atom 124400 need remove atom 124401 need remove atom 124408 need remove atom 124409 need remove atom 124411 need remove atom 124419 need remove atom 124451 need remove atom 124453 need remove atom 124460 need remove atom 124461 need remove atom 124468 need remove atom 124469 need remove atom 124476 need remove atom 124477 need remove atom 124479 need remove atom 124487 need remove atom 124519 need remove atom 124521 need remove atom 124528 need remove atom 124529 need remove atom 124536 need remove atom 124537 need remove atom 124544 need remove atom 124545 need remove atom 124547 need remove atom 124555 need remove atom 124587 need remove atom 124589 need remove atom 124596 need remove atom 124597 need remove atom 124604 need remove atom 124605 need remove atom 124612 need remove atom 124613 need remove atom 124615 need remove atom 124623 need remove atom 124655 need remove atom 124657 need remove atom 124664 need remove atom 124665 need remove atom 124672 need remove atom 124673 need remove atom 124680 need remove atom 124681 need remove atom 124683 need remove atom 124691 need remove atom 124723 need remove atom 124725 need remove atom 124732 need remove atom 124733 need remove atom 124740 need remove atom 124741 need remove atom 124748 need remove atom 124749 need remove atom 124751 need remove atom 124759 need remove atom 124791 need remove atom 124793 need remove atom 124800 need remove atom 124801 need remove atom 124808 need remove atom 124809 need remove atom 124816 need remove atom 124817 need remove atom 124819 need remove atom 124827 need remove atom 124859 need remove atom 124861 need remove atom 124868 need remove atom 124869 need remove atom 124876 need remove atom 124877 need remove atom 124884 need remove atom 124885 need remove atom 124887 need remove atom 124895 need remove atom 124927 need remove atom 124929 need remove atom 124936 need remove atom 124937 need remove atom 124944 need remove atom 124945 need remove atom 124952 need remove atom 124953 need remove atom 124955 need remove atom 124963 need remove atom 124995 need remove atom 124997 need remove atom 125004 need remove atom 125005 need remove atom 125012 need remove atom 125013 need remove atom 125020 need remove atom 125021 need remove atom 125023 need remove atom 125031 need remove atom 125063 need remove atom 125065 need remove atom 125072 need remove atom 125073 need remove atom 125080 need remove atom 125081 need remove atom 125088 need remove atom 125089 need remove atom 125091 need remove atom 125099 need remove atom 125131 need remove atom 125133 need remove atom 125140 need remove atom 125141 need remove atom 125148 need remove atom 125149 need remove atom 125156 need remove atom 125157 need remove atom 125159 need remove atom 125167 need remove atom 125199 need remove atom 125201 need remove atom 125208 need remove atom 125209 need remove atom 125216 need remove atom 125217 need remove atom 125224 need remove atom 125225 need remove atom 125227 need remove atom 125235 need remove atom 125267 need remove atom 125269 need remove atom 125276 need remove atom 125277 need remove atom 125284 need remove atom 125285 need remove atom 125292 need remove atom 125293 need remove atom 125295 need remove atom 125303 need remove atom 125335 need remove atom 125337 need remove atom 125344 need remove atom 125345 need remove atom 125352 need remove atom 125353 need remove atom 125360 need remove atom 125361 need remove atom 125363 need remove atom 125371 need remove atom 125403 need remove atom 125405 need remove atom 125412 need remove atom 125413 need remove atom 125420 need remove atom 125421 need remove atom 125428 need remove atom 125429 need remove atom 125431 need remove atom 125439 need remove atom 125471 need remove atom 125473 need remove atom 125480 need remove atom 125481 need remove atom 125488 need remove atom 125489 need remove atom 125496 need remove atom 125497 need remove atom 125499 need remove atom 125507 need remove atom 125539 need remove atom 125541 need remove atom 125548 need remove atom 125549 need remove atom 125556 need remove atom 125557 need remove atom 125564 need remove atom 125565 need remove atom 125567 need remove atom 125575 need remove atom 125607 need remove atom 125609 need remove atom 125616 need remove atom 125617 need remove atom 125624 need remove atom 125625 need remove atom 125632 need remove atom 125633 need remove atom 125635 need remove atom 125643 need remove atom 125675 need remove atom 125677 need remove atom 125684 need remove atom 125685 need remove atom 125692 need remove atom 125693 need remove atom 125700 need remove atom 125701 need remove atom 125703 need remove atom 125711 need remove atom 125743 need remove atom 125745 need remove atom 125752 need remove atom 125753 need remove atom 125760 need remove atom 125761 need remove atom 125768 need remove atom 125769 need remove atom 125771 need remove atom 125779 need remove atom 125811 need remove atom 125813 need remove atom 125820 need remove atom 125821 need remove atom 125828 need remove atom 125829 need remove atom 125836 need remove atom 125837 need remove atom 125839 need remove atom 125847 need remove atom 125879 need remove atom 125881 need remove atom 125888 need remove atom 125889 need remove atom 125896 need remove atom 125897 need remove atom 125904 need remove atom 125905 need remove atom 125907 need remove atom 125915 need remove atom 125947 need remove atom 125949 need remove atom 125956 need remove atom 125957 need remove atom 125964 need remove atom 125965 need remove atom 125972 need remove atom 125973 need remove atom 125975 need remove atom 125983 need remove atom 126015 need remove atom 126017 need remove atom 126024 need remove atom 126025 need remove atom 126032 need remove atom 126033 need remove atom 126040 need remove atom 126041 need remove atom 126043 need remove atom 126051 need remove atom 126083 need remove atom 126085 need remove atom 126092 need remove atom 126093 need remove atom 126100 need remove atom 126101 need remove atom 126108 need remove atom 126109 need remove atom 126111 need remove atom 126119 need remove atom 126151 need remove atom 126153 need remove atom 126160 need remove atom 126161 need remove atom 126168 need remove atom 126169 need remove atom 126176 need remove atom 126177 need remove atom 126179 need remove atom 126187 need remove atom 126219 need remove atom 126221 need remove atom 126228 need remove atom 126229 need remove atom 126236 need remove atom 126237 need remove atom 126244 need remove atom 126245 need remove atom 126247 need remove atom 126255 need remove atom 126287 need remove atom 126289 need remove atom 126296 need remove atom 126297 need remove atom 126304 need remove atom 126305 need remove atom 126312 need remove atom 126313 need remove atom 126315 need remove atom 126323 need remove atom 126355 need remove atom 126357 need remove atom 126364 need remove atom 126365 need remove atom 126372 need remove atom 126373 need remove atom 126380 need remove atom 126381 need remove atom 126383 need remove atom 126391 need remove atom 126423 need remove atom 126425 need remove atom 126432 need remove atom 126433 need remove atom 126440 need remove atom 126441 need remove atom 126448 need remove atom 126449 need remove atom 126451 need remove atom 126459 need remove atom 126491 need remove atom 126493 need remove atom 126500 need remove atom 126501 need remove atom 126508 need remove atom 126509 need remove atom 126516 need remove atom 126517 need remove atom 126519 need remove atom 126527 need remove atom 126559 need remove atom 126561 need remove atom 126568 need remove atom 126569 need remove atom 126576 need remove atom 126577 need remove atom 126584 need remove atom 126585 need remove atom 126587 need remove atom 126595 need remove atom 126627 need remove atom 126629 need remove atom 126636 need remove atom 126637 need remove atom 126644 need remove atom 126645 need remove atom 126652 need remove atom 126653 need remove atom 126655 need remove atom 126663 need remove atom 126695 need remove atom 126697 need remove atom 126704 need remove atom 126705 need remove atom 126712 need remove atom 126713 need remove atom 126720 need remove atom 126721 need remove atom 126723 need remove atom 126731 need remove atom 126763 need remove atom 126765 need remove atom 126772 need remove atom 126773 need remove atom 126780 need remove atom 126781 need remove atom 126788 need remove atom 126789 need remove atom 126791 need remove atom 126799 need remove atom 126831 need remove atom 126833 need remove atom 126840 need remove atom 126841 need remove atom 126848 need remove atom 126849 need remove atom 126856 need remove atom 126857 need remove atom 126859 need remove atom 126867 need remove atom 126899 need remove atom 126901 need remove atom 126908 need remove atom 126909 need remove atom 126916 need remove atom 126917 need remove atom 126924 need remove atom 126925 need remove atom 126927 need remove atom 126935 need remove atom 126967 need remove atom 126969 need remove atom 126976 need remove atom 126977 need remove atom 126984 need remove atom 126985 need remove atom 126992 need remove atom 126993 need remove atom 126995 need remove atom 127003 need remove atom 127035 need remove atom 127037 need remove atom 127044 need remove atom 127045 need remove atom 127052 need remove atom 127053 need remove atom 127060 need remove atom 127061 need remove atom 127063 need remove atom 127071 need remove atom 127103 need remove atom 127105 need remove atom 127112 need remove atom 127113 need remove atom 127120 need remove atom 127121 need remove atom 127128 need remove atom 127129 need remove atom 127131 need remove atom 127139 need remove atom 127171 need remove atom 127173 need remove atom 127180 need remove atom 127181 need remove atom 127188 need remove atom 127189 need remove atom 127196 need remove atom 127197 need remove atom 127199 need remove atom 127207 need remove atom 127239 need remove atom 127241 need remove atom 127248 need remove atom 127249 need remove atom 127256 need remove atom 127257 need remove atom 127264 need remove atom 127265 need remove atom 127267 need remove atom 127275 need remove atom 127307 need remove atom 127309 need remove atom 127316 need remove atom 127317 need remove atom 127324 need remove atom 127325 need remove atom 127332 need remove atom 127333 need remove atom 127335 need remove atom 127343 need remove atom 127375 need remove atom 127377 need remove atom 127384 need remove atom 127385 need remove atom 127392 need remove atom 127393 need remove atom 127400 need remove atom 127401 need remove atom 127403 need remove atom 127411 need remove atom 127443 need remove atom 127445 need remove atom 127452 need remove atom 127453 need remove atom 127460 need remove atom 127461 need remove atom 127468 need remove atom 127469 need remove atom 127471 need remove atom 127479 need remove atom 127511 need remove atom 127513 need remove atom 127520 need remove atom 127521 need remove atom 127528 need remove atom 127529 need remove atom 127536 need remove atom 127537 need remove atom 127539 need remove atom 127547 need remove atom 127579 need remove atom 127581 need remove atom 127588 need remove atom 127589 need remove atom 127596 need remove atom 127597 need remove atom 127604 need remove atom 127605 need remove atom 127607 need remove atom 127615 need remove atom 127647 need remove atom 127649 need remove atom 127656 need remove atom 127657 need remove atom 127664 need remove atom 127665 need remove atom 127672 need remove atom 127673 need remove atom 127675 need remove atom 127683 need remove atom 127715 need remove atom 127717 need remove atom 127724 need remove atom 127725 need remove atom 127732 need remove atom 127733 need remove atom 127740 need remove atom 127741 need remove atom 127743 need remove atom 127751 need remove atom 127783 need remove atom 127785 need remove atom 127792 need remove atom 127793 need remove atom 127800 need remove atom 127801 need remove atom 127808 need remove atom 127809 need remove atom 127811 need remove atom 127819 need remove atom 127851 need remove atom 127853 need remove atom 127860 need remove atom 127861 need remove atom 127868 need remove atom 127869 need remove atom 127876 need remove atom 127877 need remove atom 127879 need remove atom 127887 need remove atom 127919 need remove atom 127921 need remove atom 127928 need remove atom 127929 need remove atom 127936 need remove atom 127937 need remove atom 127944 need remove atom 127945 need remove atom 127947 need remove atom 127955 need remove atom 127987 need remove atom 127989 need remove atom 127996 need remove atom 127997 need remove atom 128004 need remove atom 128005 need remove atom 128012 need remove atom 128013 need remove atom 128015 need remove atom 128023 need remove atom 128055 need remove atom 128057 need remove atom 128064 need remove atom 128065 need remove atom 128072 need remove atom 128073 need remove atom 128080 need remove atom 128081 need remove atom 128083 need remove atom 128091 need remove atom 128123 need remove atom 128125 need remove atom 128132 need remove atom 128133 need remove atom 128140 need remove atom 128141 need remove atom 128148 need remove atom 128149 need remove atom 128151 need remove atom 128159 need remove atom 128191 need remove atom 128193 need remove atom 128200 need remove atom 128201 need remove atom 128208 need remove atom 128209 need remove atom 128216 need remove atom 128217 need remove atom 128219 need remove atom 128227 need remove atom 128259 need remove atom 128261 need remove atom 128268 need remove atom 128269 need remove atom 128276 need remove atom 128277 need remove atom 128284 need remove atom 128285 need remove atom 128287 need remove atom 128295 need remove atom 128327 need remove atom 128329 need remove atom 128336 need remove atom 128337 need remove atom 128344 need remove atom 128345 need remove atom 128352 need remove atom 128353 need remove atom 128355 need remove atom 128363 need remove atom 128395 need remove atom 128397 need remove atom 128404 need remove atom 128405 need remove atom 128412 need remove atom 128413 need remove atom 128420 need remove atom 128421 need remove atom 128423 need remove atom 128431 need remove atom 128463 need remove atom 128465 need remove atom 128472 need remove atom 128473 need remove atom 128480 need remove atom 128481 need remove atom 128488 need remove atom 128489 need remove atom 128491 need remove atom 128499 need remove atom 128531 need remove atom 128533 need remove atom 128540 need remove atom 128541 need remove atom 128548 need remove atom 128549 need remove atom 128556 need remove atom 128557 need remove atom 128559 need remove atom 128567 need remove atom 128599 need remove atom 128601 need remove atom 128608 need remove atom 128609 need remove atom 128616 need remove atom 128617 need remove atom 128624 need remove atom 128625 need remove atom 128627 need remove atom 128635 need remove atom 128667 need remove atom 128669 need remove atom 128676 need remove atom 128677 need remove atom 128684 need remove atom 128685 need remove atom 128692 need remove atom 128693 need remove atom 128695 need remove atom 128703 need remove atom 128735 need remove atom 128737 need remove atom 128744 need remove atom 128745 need remove atom 128752 need remove atom 128753 need remove atom 128760 need remove atom 128761 need remove atom 128763 need remove atom 128771 need remove atom 128803 need remove atom 128805 need remove atom 128812 need remove atom 128813 need remove atom 128820 need remove atom 128821 need remove atom 128828 need remove atom 128829 need remove atom 128831 need remove atom 128839 need remove atom 128871 need remove atom 128873 need remove atom 128880 need remove atom 128881 need remove atom 128888 need remove atom 128889 need remove atom 128896 need remove atom 128897 need remove atom 128899 need remove atom 128907 need remove atom 128939 need remove atom 128941 need remove atom 128948 need remove atom 128949 need remove atom 128956 need remove atom 128957 need remove atom 128964 need remove atom 128965 need remove atom 128967 need remove atom 128975 need remove atom 129007 need remove atom 129009 need remove atom 129016 need remove atom 129017 need remove atom 129024 need remove atom 129025 need remove atom 129032 need remove atom 129033 need remove atom 129035 need remove atom 129043 need remove atom 129075 need remove atom 129077 need remove atom 129084 need remove atom 129085 need remove atom 129092 need remove atom 129093 need remove atom 129100 need remove atom 129101 need remove atom 129103 need remove atom 129111 need remove atom 129143 need remove atom 129145 need remove atom 129152 need remove atom 129153 need remove atom 129160 need remove atom 129161 need remove atom 129168 need remove atom 129169 need remove atom 129171 need remove atom 129179 need remove atom 129211 need remove atom 129213 need remove atom 129220 need remove atom 129221 need remove atom 129228 need remove atom 129229 need remove atom 129236 need remove atom 129237 need remove atom 129239 need remove atom 129247 need remove atom 129279 need remove atom 129281 need remove atom 129288 need remove atom 129289 need remove atom 129296 need remove atom 129297 need remove atom 129304 need remove atom 129305 need remove atom 129307 need remove atom 129315 need remove atom 129347 need remove atom 129349 need remove atom 129356 need remove atom 129357 need remove atom 129364 need remove atom 129365 need remove atom 129372 need remove atom 129373 need remove atom 129375 need remove atom 129383 need remove atom 129415 need remove atom 129417 need remove atom 129424 need remove atom 129425 need remove atom 129432 need remove atom 129433 need remove atom 129440 need remove atom 129441 need remove atom 129443 need remove atom 129451 need remove atom 129483 need remove atom 129485 need remove atom 129492 need remove atom 129493 need remove atom 129500 need remove atom 129501 need remove atom 129508 need remove atom 129509 need remove atom 129511 need remove atom 129519 need remove atom 129551 need remove atom 129553 need remove atom 129560 need remove atom 129561 need remove atom 129568 need remove atom 129569 need remove atom 129576 need remove atom 129577 need remove atom 129579 need remove atom 129587 need remove atom 129619 need remove atom 129621 need remove atom 129628 need remove atom 129629 need remove atom 129636 need remove atom 129637 need remove atom 129644 need remove atom 129645 need remove atom 129647 need remove atom 129655 need remove atom 129687 need remove atom 129689 need remove atom 129696 need remove atom 129697 need remove atom 129704 need remove atom 129705 need remove atom 129712 need remove atom 129713 need remove atom 129715 need remove atom 129723 need remove atom 129755 need remove atom 129757 need remove atom 129764 need remove atom 129765 need remove atom 129772 need remove atom 129773 need remove atom 129780 need remove atom 129781 need remove atom 129783 need remove atom 129791 need remove atom 129823 need remove atom 129825 need remove atom 129832 need remove atom 129833 need remove atom 129840 need remove atom 129841 need remove atom 129848 need remove atom 129849 need remove atom 129851 need remove atom 129859 need remove atom 129891 need remove atom 129893 need remove atom 129900 need remove atom 129901 need remove atom 129908 need remove atom 129909 need remove atom 129916 need remove atom 129917 need remove atom 129919 need remove atom 129927 need remove atom 129959 need remove atom 129961 need remove atom 129968 need remove atom 129969 need remove atom 129976 need remove atom 129977 need remove atom 129984 need remove atom 129985 need remove atom 129987 need remove atom 129995 need remove atom 130027 need remove atom 130029 need remove atom 130036 need remove atom 130037 need remove atom 130044 need remove atom 130045 need remove atom 130052 need remove atom 130053 need remove atom 130055 need remove atom 130063 need remove atom 130095 need remove atom 130097 need remove atom 130104 need remove atom 130105 need remove atom 130112 need remove atom 130113 need remove atom 130120 need remove atom 130121 need remove atom 130123 need remove atom 130131 need remove atom 130163 need remove atom 130165 need remove atom 130172 need remove atom 130173 need remove atom 130180 need remove atom 130181 need remove atom 130188 need remove atom 130189 need remove atom 130191 need remove atom 130199 need remove atom 130231 need remove atom 130233 need remove atom 130240 need remove atom 130241 need remove atom 130248 need remove atom 130249 need remove atom 130256 need remove atom 130257 need remove atom 130259 need remove atom 130267 need remove atom 130299 need remove atom 130301 need remove atom 130308 need remove atom 130309 need remove atom 130316 need remove atom 130317 need remove atom 130324 need remove atom 130325 need remove atom 130327 need remove atom 130335 need remove atom 130367 need remove atom 130369 need remove atom 130376 need remove atom 130377 need remove atom 130384 need remove atom 130385 need remove atom 130392 need remove atom 130393 need remove atom 130395 need remove atom 130403 need remove atom 130435 need remove atom 130437 need remove atom 130444 need remove atom 130445 need remove atom 130452 need remove atom 130453 need remove atom 130460 need remove atom 130461 need remove atom 130463 need remove atom 130471 need remove atom 130503 need remove atom 130505 need remove atom 130512 need remove atom 130513 need remove atom 130520 need remove atom 130521 need remove atom 130528 need remove atom 130529 need remove atom 130531 need remove atom 130539 need remove atom 130571 need remove atom 130573 need remove atom 130580 need remove atom 130581 need remove atom 130588 need remove atom 130589 need remove atom 130596 need remove atom 130597 need remove atom 130599 need remove atom 130607 need remove atom 130639 need remove atom 130641 need remove atom 130648 need remove atom 130649 need remove atom 130656 need remove atom 130657 need remove atom 130664 need remove atom 130665 need remove atom 130667 need remove atom 130675 need remove atom 130707 need remove atom 130709 need remove atom 130716 need remove atom 130717 need remove atom 130724 need remove atom 130725 need remove atom 130732 need remove atom 130733 need remove atom 130735 need remove atom 130743 need remove atom 130775 need remove atom 130777 need remove atom 130784 need remove atom 130785 need remove atom 130792 need remove atom 130793 need remove atom 130800 need remove atom 130801 need remove atom 130803 need remove atom 130811 need remove atom 130843 need remove atom 130845 need remove atom 130852 need remove atom 130853 need remove atom 130860 need remove atom 130861 need remove atom 130868 need remove atom 130869 need remove atom 130871 need remove atom 130879 need remove atom 130911 need remove atom 130913 need remove atom 130920 need remove atom 130921 need remove atom 130928 need remove atom 130929 need remove atom 130936 need remove atom 130937 need remove atom 130939 need remove atom 130947 need remove atom 130979 need remove atom 130981 need remove atom 130988 need remove atom 130989 need remove atom 130996 need remove atom 130997 need remove atom 131004 need remove atom 131005 need remove atom 131007 need remove atom 131015 need remove atom 131047 need remove atom 131049 need remove atom 131056 need remove atom 131057 need remove atom 131064 need remove atom 131065 need remove atom 131072 need remove atom 131073 need remove atom 131075 need remove atom 131083 need remove atom 131115 need remove atom 131117 need remove atom 131124 need remove atom 131125 need remove atom 131132 need remove atom 131133 need remove atom 131140 need remove atom 131141 need remove atom 131143 need remove atom 131151 need remove atom 131183 need remove atom 131185 need remove atom 131192 need remove atom 131193 need remove atom 131200 need remove atom 131201 need remove atom 131208 need remove atom 131209 need remove atom 131211 need remove atom 131219 need remove atom 131251 need remove atom 131253 need remove atom 131260 need remove atom 131261 need remove atom 131268 need remove atom 131269 need remove atom 131276 need remove atom 131277 need remove atom 131279 need remove atom 131287 need remove atom 131319 need remove atom 131321 need remove atom 131328 need remove atom 131329 need remove atom 131336 need remove atom 131337 need remove atom 131344 need remove atom 131345 need remove atom 131347 need remove atom 131355 need remove atom 131387 need remove atom 131389 need remove atom 131396 need remove atom 131397 need remove atom 131404 need remove atom 131405 need remove atom 131412 need remove atom 131413 need remove atom 131415 need remove atom 131423 need remove atom 131455 need remove atom 131457 need remove atom 131464 need remove atom 131465 need remove atom 131472 need remove atom 131473 need remove atom 131480 need remove atom 131481 need remove atom 131483 need remove atom 131491 need remove atom 131523 need remove atom 131525 need remove atom 131532 need remove atom 131533 need remove atom 131540 need remove atom 131541 need remove atom 131548 need remove atom 131549 need remove atom 131551 need remove atom 131559 need remove atom 131591 need remove atom 131593 need remove atom 131600 need remove atom 131601 need remove atom 131608 need remove atom 131609 need remove atom 131616 need remove atom 131617 need remove atom 131619 need remove atom 131627 need remove atom 131659 need remove atom 131661 need remove atom 131668 need remove atom 131669 need remove atom 131676 need remove atom 131677 need remove atom 131684 need remove atom 131685 need remove atom 131687 need remove atom 131695 need remove atom 131727 need remove atom 131729 need remove atom 131736 need remove atom 131737 need remove atom 131744 need remove atom 131745 need remove atom 131752 need remove atom 131753 need remove atom 131755 need remove atom 131763 need remove atom 131795 need remove atom 131797 need remove atom 131804 need remove atom 131805 need remove atom 131812 need remove atom 131813 need remove atom 131820 need remove atom 131821 need remove atom 131823 need remove atom 131831 need remove atom 131863 need remove atom 131865 need remove atom 131872 need remove atom 131873 need remove atom 131880 need remove atom 131881 need remove atom 131888 need remove atom 131889 need remove atom 131891 need remove atom 131899 need remove atom 131931 need remove atom 131933 need remove atom 131940 need remove atom 131941 need remove atom 131948 need remove atom 131949 need remove atom 131956 need remove atom 131957 need remove atom 131959 need remove atom 131967 need remove atom 131999 need remove atom 132001 need remove atom 132008 need remove atom 132009 need remove atom 132016 need remove atom 132017 need remove atom 132024 need remove atom 132025 need remove atom 132027 need remove atom 132035 need remove atom 132067 need remove atom 132069 need remove atom 132076 need remove atom 132077 need remove atom 132084 need remove atom 132085 need remove atom 132092 need remove atom 132093 need remove atom 132095 need remove atom 132103 need remove atom 132135 need remove atom 132137 need remove atom 132144 need remove atom 132145 need remove atom 132152 need remove atom 132153 need remove atom 132160 need remove atom 132161 need remove atom 132163 need remove atom 132171 need remove atom 132203 need remove atom 132205 need remove atom 132212 need remove atom 132213 need remove atom 132220 need remove atom 132221 need remove atom 132228 need remove atom 132229 need remove atom 132231 need remove atom 132239 need remove atom 132271 need remove atom 132273 need remove atom 132280 need remove atom 132281 need remove atom 132288 need remove atom 132289 need remove atom 132296 need remove atom 132297 need remove atom 132299 need remove atom 132307 need remove atom 132339 need remove atom 132341 need remove atom 132348 need remove atom 132349 need remove atom 132356 need remove atom 132357 need remove atom 132364 need remove atom 132365 need remove atom 132367 need remove atom 132375 need remove atom 132407 need remove atom 132409 need remove atom 132416 need remove atom 132417 need remove atom 132424 need remove atom 132425 need remove atom 132432 need remove atom 132433 need remove atom 132435 need remove atom 132443 need remove atom 132475 need remove atom 132477 need remove atom 132484 need remove atom 132485 need remove atom 132492 need remove atom 132493 need remove atom 132500 need remove atom 132501 need remove atom 132503 need remove atom 132511 need remove atom 132543 need remove atom 132545 need remove atom 132552 need remove atom 132553 need remove atom 132560 need remove atom 132561 need remove atom 132568 need remove atom 132569 need remove atom 132571 need remove atom 132579 need remove atom 132611 need remove atom 132613 need remove atom 132620 need remove atom 132621 need remove atom 132628 need remove atom 132629 need remove atom 132636 need remove atom 132637 need remove atom 132639 need remove atom 132647 need remove atom 132679 need remove atom 132681 need remove atom 132688 need remove atom 132689 need remove atom 132696 need remove atom 132697 need remove atom 132704 need remove atom 132705 need remove atom 132707 need remove atom 132715 need remove atom 132747 need remove atom 132749 need remove atom 132756 need remove atom 132757 need remove atom 132764 need remove atom 132765 need remove atom 132772 need remove atom 132773 need remove atom 132775 need remove atom 132783 need remove atom 132815 need remove atom 132817 need remove atom 132824 need remove atom 132825 need remove atom 132832 need remove atom 132833 need remove atom 132840 need remove atom 132841 need remove atom 132843 need remove atom 132851 need remove atom 132883 need remove atom 132885 need remove atom 132892 need remove atom 132893 need remove atom 132900 need remove atom 132901 need remove atom 132908 need remove atom 132909 need remove atom 132911 need remove atom 132919 need remove atom 132951 need remove atom 132953 need remove atom 132968 need remove atom 132969 need remove atom 132987 need remove atom 133019 need remove atom 133021 need remove atom 133036 need remove atom 133037 need remove atom 133055 need remove atom 133087 need remove atom 133089 need remove atom 133104 need remove atom 133105 need remove atom 133123 need remove atom 133155 need remove atom 133157 need remove atom 133172 need remove atom 133173 need remove atom 133191 need remove atom 133223 need remove atom 133225 need remove atom 133240 need remove atom 133241 need remove atom 133259 [I] need removenum=1700 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4579624693e-01 1.7136244742e-01 5.9084765586e-02 dub= -5.7239625165e-01 1.7136621673e-01 -6.0158556367e-02 duc= 5.4579780489e-01 -1.7355596534e-01 5.9084955309e-02 [I] overall tilt ux= -1.1181924986e+00 3.7693124846e-06 -1.1924332195e-01 uy= 1.5579544456e-06 -3.4491841276e-01 1.8972214091e-07 [I] storedr[0]= -1.3865588072e-02 -1.0953818535e-03 -3.6176767658e-04 [I] originally 254320 atoms [I] insert 0 atoms [I] now 254320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 254320 atoms [I] remove 1700 atoms [I] now 252620 atoms [I] NP=252620 n=252620 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:17:53 2023 CPU time spent: 21.611520 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 = Sat Aug 26 20:27:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 74 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=301920 [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) = 0.012254901960784 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [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= 1.2254901961e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=2.197103e+02 pxpb=0.000000e+00 pypb=3.286067e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 132304 need remove atom 132306 need remove atom 132314 need remove atom 132315 need remove atom 132319 need remove atom 132320 need remove atom 132323 need remove atom 132324 need remove atom 132326 need remove atom 132327 need remove atom 132372 need remove atom 132374 need remove atom 132382 need remove atom 132383 need remove atom 132387 need remove atom 132388 need remove atom 132391 need remove atom 132392 need remove atom 132394 need remove atom 132395 need remove atom 132440 need remove atom 132442 need remove atom 132450 need remove atom 132451 need remove atom 132455 need remove atom 132456 need remove atom 132459 need remove atom 132460 need remove atom 132462 need remove atom 132463 need remove atom 132508 need remove atom 132510 need remove atom 132518 need remove atom 132519 need remove atom 132523 need remove atom 132524 need remove atom 132527 need remove atom 132528 need remove atom 132530 need remove atom 132531 need remove atom 132576 need remove atom 132578 need remove atom 132586 need remove atom 132587 need remove atom 132591 need remove atom 132592 need remove atom 132595 need remove atom 132596 need remove atom 132598 need remove atom 132599 need remove atom 132644 need remove atom 132646 need remove atom 132654 need remove atom 132655 need remove atom 132659 need remove atom 132660 need remove atom 132663 need remove atom 132664 need remove atom 132666 need remove atom 132667 need remove atom 132712 need remove atom 132714 need remove atom 132722 need remove atom 132723 need remove atom 132727 need remove atom 132728 need remove atom 132731 need remove atom 132732 need remove atom 132734 need remove atom 132735 need remove atom 132780 need remove atom 132782 need remove atom 132790 need remove atom 132791 need remove atom 132795 need remove atom 132796 need remove atom 132799 need remove atom 132800 need remove atom 132802 need remove atom 132803 need remove atom 132848 need remove atom 132850 need remove atom 132858 need remove atom 132859 need remove atom 132863 need remove atom 132864 need remove atom 132867 need remove atom 132868 need remove atom 132870 need remove atom 132871 need remove atom 132916 need remove atom 132918 need remove atom 132926 need remove atom 132927 need remove atom 132931 need remove atom 132932 need remove atom 132935 need remove atom 132936 need remove atom 132938 need remove atom 132939 need remove atom 132984 need remove atom 132986 need remove atom 132994 need remove atom 132995 need remove atom 132999 need remove atom 133000 need remove atom 133003 need remove atom 133004 need remove atom 133006 need remove atom 133007 need remove atom 133052 need remove atom 133054 need remove atom 133062 need remove atom 133063 need remove atom 133067 need remove atom 133068 need remove atom 133071 need remove atom 133072 need remove atom 133074 need remove atom 133075 need remove atom 133120 need remove atom 133122 need remove atom 133130 need remove atom 133131 need remove atom 133135 need remove atom 133136 need remove atom 133139 need remove atom 133140 need remove atom 133142 need remove atom 133143 need remove atom 133188 need remove atom 133190 need remove atom 133198 need remove atom 133199 need remove atom 133203 need remove atom 133204 need remove atom 133207 need remove atom 133208 need remove atom 133210 need remove atom 133211 need remove atom 133256 need remove atom 133258 need remove atom 133266 need remove atom 133267 need remove atom 133271 need remove atom 133272 need remove atom 133275 need remove atom 133276 need remove atom 133278 need remove atom 133279 need remove atom 133324 need remove atom 133326 need remove atom 133334 need remove atom 133335 need remove atom 133339 need remove atom 133340 need remove atom 133343 need remove atom 133344 need remove atom 133346 need remove atom 133347 need remove atom 133392 need remove atom 133394 need remove atom 133402 need remove atom 133403 need remove atom 133407 need remove atom 133408 need remove atom 133411 need remove atom 133412 need remove atom 133414 need remove atom 133415 need remove atom 133460 need remove atom 133462 need remove atom 133470 need remove atom 133471 need remove atom 133475 need remove atom 133476 need remove atom 133479 need remove atom 133480 need remove atom 133482 need remove atom 133483 need remove atom 133528 need remove atom 133530 need remove atom 133538 need remove atom 133539 need remove atom 133543 need remove atom 133544 need remove atom 133547 need remove atom 133548 need remove atom 133550 need remove atom 133551 need remove atom 133596 need remove atom 133598 need remove atom 133606 need remove atom 133607 need remove atom 133611 need remove atom 133612 need remove atom 133615 need remove atom 133616 need remove atom 133618 need remove atom 133619 need remove atom 133664 need remove atom 133666 need remove atom 133674 need remove atom 133675 need remove atom 133679 need remove atom 133680 need remove atom 133683 need remove atom 133684 need remove atom 133686 need remove atom 133687 need remove atom 133732 need remove atom 133734 need remove atom 133742 need remove atom 133743 need remove atom 133747 need remove atom 133748 need remove atom 133751 need remove atom 133752 need remove atom 133754 need remove atom 133755 need remove atom 133800 need remove atom 133802 need remove atom 133810 need remove atom 133811 need remove atom 133815 need remove atom 133816 need remove atom 133819 need remove atom 133820 need remove atom 133822 need remove atom 133823 need remove atom 133868 need remove atom 133870 need remove atom 133878 need remove atom 133879 need remove atom 133883 need remove atom 133884 need remove atom 133887 need remove atom 133888 need remove atom 133890 need remove atom 133891 need remove atom 133936 need remove atom 133938 need remove atom 133946 need remove atom 133947 need remove atom 133951 need remove atom 133952 need remove atom 133955 need remove atom 133956 need remove atom 133958 need remove atom 133959 need remove atom 134004 need remove atom 134006 need remove atom 134014 need remove atom 134015 need remove atom 134019 need remove atom 134020 need remove atom 134023 need remove atom 134024 need remove atom 134026 need remove atom 134027 need remove atom 134072 need remove atom 134074 need remove atom 134082 need remove atom 134083 need remove atom 134087 need remove atom 134088 need remove atom 134091 need remove atom 134092 need remove atom 134094 need remove atom 134095 need remove atom 134140 need remove atom 134142 need remove atom 134150 need remove atom 134151 need remove atom 134155 need remove atom 134156 need remove atom 134159 need remove atom 134160 need remove atom 134162 need remove atom 134163 need remove atom 134208 need remove atom 134210 need remove atom 134218 need remove atom 134219 need remove atom 134223 need remove atom 134224 need remove atom 134227 need remove atom 134228 need remove atom 134230 need remove atom 134231 need remove atom 134276 need remove atom 134278 need remove atom 134286 need remove atom 134287 need remove atom 134291 need remove atom 134292 need remove atom 134295 need remove atom 134296 need remove atom 134298 need remove atom 134299 need remove atom 134344 need remove atom 134346 need remove atom 134354 need remove atom 134355 need remove atom 134359 need remove atom 134360 need remove atom 134363 need remove atom 134364 need remove atom 134366 need remove atom 134367 need remove atom 134412 need remove atom 134414 need remove atom 134422 need remove atom 134423 need remove atom 134427 need remove atom 134428 need remove atom 134431 need remove atom 134432 need remove atom 134434 need remove atom 134435 need remove atom 134480 need remove atom 134482 need remove atom 134490 need remove atom 134491 need remove atom 134495 need remove atom 134496 need remove atom 134499 need remove atom 134500 need remove atom 134502 need remove atom 134503 need remove atom 134548 need remove atom 134550 need remove atom 134558 need remove atom 134559 need remove atom 134563 need remove atom 134564 need remove atom 134567 need remove atom 134568 need remove atom 134570 need remove atom 134571 need remove atom 134616 need remove atom 134618 need remove atom 134626 need remove atom 134627 need remove atom 134631 need remove atom 134632 need remove atom 134635 need remove atom 134636 need remove atom 134638 need remove atom 134639 need remove atom 134684 need remove atom 134686 need remove atom 134694 need remove atom 134695 need remove atom 134699 need remove atom 134700 need remove atom 134703 need remove atom 134704 need remove atom 134706 need remove atom 134707 need remove atom 134752 need remove atom 134754 need remove atom 134762 need remove atom 134763 need remove atom 134767 need remove atom 134768 need remove atom 134771 need remove atom 134772 need remove atom 134774 need remove atom 134775 need remove atom 134820 need remove atom 134822 need remove atom 134830 need remove atom 134831 need remove atom 134835 need remove atom 134836 need remove atom 134839 need remove atom 134840 need remove atom 134842 need remove atom 134843 need remove atom 134888 need remove atom 134890 need remove atom 134898 need remove atom 134899 need remove atom 134903 need remove atom 134904 need remove atom 134907 need remove atom 134908 need remove atom 134910 need remove atom 134911 need remove atom 134956 need remove atom 134958 need remove atom 134966 need remove atom 134967 need remove atom 134971 need remove atom 134972 need remove atom 134975 need remove atom 134976 need remove atom 134978 need remove atom 134979 need remove atom 135024 need remove atom 135026 need remove atom 135034 need remove atom 135035 need remove atom 135039 need remove atom 135040 need remove atom 135043 need remove atom 135044 need remove atom 135046 need remove atom 135047 need remove atom 135092 need remove atom 135094 need remove atom 135102 need remove atom 135103 need remove atom 135107 need remove atom 135108 need remove atom 135111 need remove atom 135112 need remove atom 135114 need remove atom 135115 need remove atom 135160 need remove atom 135162 need remove atom 135170 need remove atom 135171 need remove atom 135175 need remove atom 135176 need remove atom 135179 need remove atom 135180 need remove atom 135182 need remove atom 135183 need remove atom 135228 need remove atom 135230 need remove atom 135238 need remove atom 135239 need remove atom 135243 need remove atom 135244 need remove atom 135247 need remove atom 135248 need remove atom 135250 need remove atom 135251 need remove atom 135296 need remove atom 135298 need remove atom 135306 need remove atom 135307 need remove atom 135311 need remove atom 135312 need remove atom 135315 need remove atom 135316 need remove atom 135318 need remove atom 135319 need remove atom 135364 need remove atom 135366 need remove atom 135374 need remove atom 135375 need remove atom 135379 need remove atom 135380 need remove atom 135383 need remove atom 135384 need remove atom 135386 need remove atom 135387 need remove atom 135432 need remove atom 135434 need remove atom 135442 need remove atom 135443 need remove atom 135447 need remove atom 135448 need remove atom 135451 need remove atom 135452 need remove atom 135454 need remove atom 135455 need remove atom 135500 need remove atom 135502 need remove atom 135510 need remove atom 135511 need remove atom 135515 need remove atom 135516 need remove atom 135519 need remove atom 135520 need remove atom 135522 need remove atom 135523 need remove atom 135568 need remove atom 135570 need remove atom 135578 need remove atom 135579 need remove atom 135583 need remove atom 135584 need remove atom 135587 need remove atom 135588 need remove atom 135590 need remove atom 135591 need remove atom 135636 need remove atom 135638 need remove atom 135646 need remove atom 135647 need remove atom 135651 need remove atom 135652 need remove atom 135655 need remove atom 135656 need remove atom 135658 need remove atom 135659 need remove atom 135704 need remove atom 135706 need remove atom 135714 need remove atom 135715 need remove atom 135719 need remove atom 135720 need remove atom 135723 need remove atom 135724 need remove atom 135726 need remove atom 135727 need remove atom 135772 need remove atom 135774 need remove atom 135782 need remove atom 135783 need remove atom 135787 need remove atom 135788 need remove atom 135791 need remove atom 135792 need remove atom 135794 need remove atom 135795 need remove atom 135840 need remove atom 135842 need remove atom 135850 need remove atom 135851 need remove atom 135855 need remove atom 135856 need remove atom 135859 need remove atom 135860 need remove atom 135862 need remove atom 135863 need remove atom 135908 need remove atom 135910 need remove atom 135918 need remove atom 135919 need remove atom 135923 need remove atom 135924 need remove atom 135927 need remove atom 135928 need remove atom 135930 need remove atom 135931 need remove atom 135976 need remove atom 135978 need remove atom 135986 need remove atom 135987 need remove atom 135991 need remove atom 135992 need remove atom 135995 need remove atom 135996 need remove atom 135998 need remove atom 135999 need remove atom 136044 need remove atom 136046 need remove atom 136054 need remove atom 136055 need remove atom 136059 need remove atom 136060 need remove atom 136063 need remove atom 136064 need remove atom 136066 need remove atom 136067 need remove atom 136112 need remove atom 136114 need remove atom 136122 need remove atom 136123 need remove atom 136127 need remove atom 136128 need remove atom 136131 need remove atom 136132 need remove atom 136134 need remove atom 136135 need remove atom 136180 need remove atom 136182 need remove atom 136190 need remove atom 136191 need remove atom 136195 need remove atom 136196 need remove atom 136199 need remove atom 136200 need remove atom 136202 need remove atom 136203 need remove atom 136248 need remove atom 136250 need remove atom 136258 need remove atom 136259 need remove atom 136263 need remove atom 136264 need remove atom 136267 need remove atom 136268 need remove atom 136270 need remove atom 136271 need remove atom 136316 need remove atom 136318 need remove atom 136326 need remove atom 136327 need remove atom 136331 need remove atom 136332 need remove atom 136335 need remove atom 136336 need remove atom 136338 need remove atom 136339 need remove atom 136384 need remove atom 136386 need remove atom 136394 need remove atom 136395 need remove atom 136399 need remove atom 136400 need remove atom 136403 need remove atom 136404 need remove atom 136406 need remove atom 136407 need remove atom 136452 need remove atom 136454 need remove atom 136462 need remove atom 136463 need remove atom 136467 need remove atom 136468 need remove atom 136471 need remove atom 136472 need remove atom 136474 need remove atom 136475 need remove atom 136520 need remove atom 136522 need remove atom 136530 need remove atom 136531 need remove atom 136535 need remove atom 136536 need remove atom 136539 need remove atom 136540 need remove atom 136542 need remove atom 136543 need remove atom 136588 need remove atom 136590 need remove atom 136598 need remove atom 136599 need remove atom 136603 need remove atom 136604 need remove atom 136607 need remove atom 136608 need remove atom 136610 need remove atom 136611 need remove atom 136656 need remove atom 136658 need remove atom 136666 need remove atom 136667 need remove atom 136671 need remove atom 136672 need remove atom 136675 need remove atom 136676 need remove atom 136678 need remove atom 136679 need remove atom 136724 need remove atom 136726 need remove atom 136734 need remove atom 136735 need remove atom 136739 need remove atom 136740 need remove atom 136743 need remove atom 136744 need remove atom 136746 need remove atom 136747 need remove atom 136792 need remove atom 136794 need remove atom 136802 need remove atom 136803 need remove atom 136807 need remove atom 136808 need remove atom 136811 need remove atom 136812 need remove atom 136814 need remove atom 136815 need remove atom 136860 need remove atom 136862 need remove atom 136870 need remove atom 136871 need remove atom 136875 need remove atom 136876 need remove atom 136879 need remove atom 136880 need remove atom 136882 need remove atom 136883 need remove atom 136928 need remove atom 136930 need remove atom 136938 need remove atom 136939 need remove atom 136943 need remove atom 136944 need remove atom 136947 need remove atom 136948 need remove atom 136950 need remove atom 136951 need remove atom 136996 need remove atom 136998 need remove atom 137006 need remove atom 137007 need remove atom 137011 need remove atom 137012 need remove atom 137015 need remove atom 137016 need remove atom 137018 need remove atom 137019 need remove atom 137064 need remove atom 137066 need remove atom 137074 need remove atom 137075 need remove atom 137079 need remove atom 137080 need remove atom 137083 need remove atom 137084 need remove atom 137086 need remove atom 137087 need remove atom 137132 need remove atom 137134 need remove atom 137142 need remove atom 137143 need remove atom 137147 need remove atom 137148 need remove atom 137151 need remove atom 137152 need remove atom 137154 need remove atom 137155 need remove atom 137200 need remove atom 137202 need remove atom 137210 need remove atom 137211 need remove atom 137215 need remove atom 137216 need remove atom 137219 need remove atom 137220 need remove atom 137222 need remove atom 137223 need remove atom 137268 need remove atom 137270 need remove atom 137278 need remove atom 137279 need remove atom 137283 need remove atom 137284 need remove atom 137287 need remove atom 137288 need remove atom 137290 need remove atom 137291 need remove atom 137336 need remove atom 137338 need remove atom 137346 need remove atom 137347 need remove atom 137351 need remove atom 137352 need remove atom 137355 need remove atom 137356 need remove atom 137358 need remove atom 137359 need remove atom 137404 need remove atom 137406 need remove atom 137414 need remove atom 137415 need remove atom 137419 need remove atom 137420 need remove atom 137423 need remove atom 137424 need remove atom 137426 need remove atom 137427 need remove atom 137472 need remove atom 137474 need remove atom 137482 need remove atom 137483 need remove atom 137487 need remove atom 137488 need remove atom 137491 need remove atom 137492 need remove atom 137494 need remove atom 137495 need remove atom 137540 need remove atom 137542 need remove atom 137550 need remove atom 137551 need remove atom 137555 need remove atom 137556 need remove atom 137559 need remove atom 137560 need remove atom 137562 need remove atom 137563 need remove atom 137608 need remove atom 137610 need remove atom 137618 need remove atom 137619 need remove atom 137623 need remove atom 137624 need remove atom 137627 need remove atom 137628 need remove atom 137630 need remove atom 137631 need remove atom 137676 need remove atom 137678 need remove atom 137686 need remove atom 137687 need remove atom 137691 need remove atom 137692 need remove atom 137695 need remove atom 137696 need remove atom 137698 need remove atom 137699 need remove atom 137744 need remove atom 137746 need remove atom 137754 need remove atom 137755 need remove atom 137759 need remove atom 137760 need remove atom 137763 need remove atom 137764 need remove atom 137766 need remove atom 137767 need remove atom 137812 need remove atom 137814 need remove atom 137822 need remove atom 137823 need remove atom 137827 need remove atom 137828 need remove atom 137831 need remove atom 137832 need remove atom 137834 need remove atom 137835 need remove atom 137880 need remove atom 137882 need remove atom 137890 need remove atom 137891 need remove atom 137895 need remove atom 137896 need remove atom 137899 need remove atom 137900 need remove atom 137902 need remove atom 137903 need remove atom 137948 need remove atom 137950 need remove atom 137958 need remove atom 137959 need remove atom 137963 need remove atom 137964 need remove atom 137967 need remove atom 137968 need remove atom 137970 need remove atom 137971 need remove atom 138016 need remove atom 138018 need remove atom 138026 need remove atom 138027 need remove atom 138031 need remove atom 138032 need remove atom 138035 need remove atom 138036 need remove atom 138038 need remove atom 138039 need remove atom 138084 need remove atom 138086 need remove atom 138094 need remove atom 138095 need remove atom 138099 need remove atom 138100 need remove atom 138103 need remove atom 138104 need remove atom 138106 need remove atom 138107 need remove atom 138152 need remove atom 138154 need remove atom 138162 need remove atom 138163 need remove atom 138167 need remove atom 138168 need remove atom 138171 need remove atom 138172 need remove atom 138174 need remove atom 138175 need remove atom 138220 need remove atom 138222 need remove atom 138230 need remove atom 138231 need remove atom 138235 need remove atom 138236 need remove atom 138239 need remove atom 138240 need remove atom 138242 need remove atom 138243 need remove atom 138288 need remove atom 138290 need remove atom 138298 need remove atom 138299 need remove atom 138303 need remove atom 138304 need remove atom 138307 need remove atom 138308 need remove atom 138310 need remove atom 138311 need remove atom 138356 need remove atom 138358 need remove atom 138366 need remove atom 138367 need remove atom 138371 need remove atom 138372 need remove atom 138375 need remove atom 138376 need remove atom 138378 need remove atom 138379 need remove atom 138424 need remove atom 138426 need remove atom 138434 need remove atom 138435 need remove atom 138439 need remove atom 138440 need remove atom 138443 need remove atom 138444 need remove atom 138446 need remove atom 138447 need remove atom 138492 need remove atom 138494 need remove atom 138502 need remove atom 138503 need remove atom 138507 need remove atom 138508 need remove atom 138511 need remove atom 138512 need remove atom 138514 need remove atom 138515 need remove atom 138560 need remove atom 138562 need remove atom 138570 need remove atom 138571 need remove atom 138575 need remove atom 138576 need remove atom 138579 need remove atom 138580 need remove atom 138582 need remove atom 138583 need remove atom 138628 need remove atom 138630 need remove atom 138638 need remove atom 138639 need remove atom 138643 need remove atom 138644 need remove atom 138647 need remove atom 138648 need remove atom 138650 need remove atom 138651 need remove atom 138696 need remove atom 138698 need remove atom 138706 need remove atom 138707 need remove atom 138711 need remove atom 138712 need remove atom 138715 need remove atom 138716 need remove atom 138718 need remove atom 138719 need remove atom 138764 need remove atom 138766 need remove atom 138774 need remove atom 138775 need remove atom 138779 need remove atom 138780 need remove atom 138783 need remove atom 138784 need remove atom 138786 need remove atom 138787 need remove atom 138832 need remove atom 138834 need remove atom 138842 need remove atom 138843 need remove atom 138847 need remove atom 138848 need remove atom 138851 need remove atom 138852 need remove atom 138854 need remove atom 138855 need remove atom 138900 need remove atom 138902 need remove atom 138910 need remove atom 138911 need remove atom 138915 need remove atom 138916 need remove atom 138919 need remove atom 138920 need remove atom 138922 need remove atom 138923 need remove atom 138968 need remove atom 138970 need remove atom 138978 need remove atom 138979 need remove atom 138983 need remove atom 138984 need remove atom 138987 need remove atom 138988 need remove atom 138990 need remove atom 138991 need remove atom 139036 need remove atom 139038 need remove atom 139046 need remove atom 139047 need remove atom 139051 need remove atom 139052 need remove atom 139055 need remove atom 139056 need remove atom 139058 need remove atom 139059 need remove atom 139104 need remove atom 139106 need remove atom 139114 need remove atom 139115 need remove atom 139119 need remove atom 139120 need remove atom 139123 need remove atom 139124 need remove atom 139126 need remove atom 139127 need remove atom 139172 need remove atom 139174 need remove atom 139182 need remove atom 139183 need remove atom 139187 need remove atom 139188 need remove atom 139191 need remove atom 139192 need remove atom 139194 need remove atom 139195 need remove atom 139240 need remove atom 139242 need remove atom 139250 need remove atom 139251 need remove atom 139255 need remove atom 139256 need remove atom 139259 need remove atom 139260 need remove atom 139262 need remove atom 139263 need remove atom 139308 need remove atom 139310 need remove atom 139318 need remove atom 139319 need remove atom 139323 need remove atom 139324 need remove atom 139327 need remove atom 139328 need remove atom 139330 need remove atom 139331 need remove atom 139376 need remove atom 139378 need remove atom 139386 need remove atom 139387 need remove atom 139391 need remove atom 139392 need remove atom 139395 need remove atom 139396 need remove atom 139398 need remove atom 139399 need remove atom 139444 need remove atom 139446 need remove atom 139454 need remove atom 139455 need remove atom 139459 need remove atom 139460 need remove atom 139463 need remove atom 139464 need remove atom 139466 need remove atom 139467 need remove atom 139512 need remove atom 139514 need remove atom 139522 need remove atom 139523 need remove atom 139527 need remove atom 139528 need remove atom 139531 need remove atom 139532 need remove atom 139534 need remove atom 139535 need remove atom 139580 need remove atom 139582 need remove atom 139590 need remove atom 139591 need remove atom 139595 need remove atom 139596 need remove atom 139599 need remove atom 139600 need remove atom 139602 need remove atom 139603 need remove atom 139648 need remove atom 139650 need remove atom 139658 need remove atom 139659 need remove atom 139663 need remove atom 139664 need remove atom 139667 need remove atom 139668 need remove atom 139670 need remove atom 139671 need remove atom 139716 need remove atom 139718 need remove atom 139726 need remove atom 139727 need remove atom 139731 need remove atom 139732 need remove atom 139735 need remove atom 139736 need remove atom 139738 need remove atom 139739 need remove atom 139784 need remove atom 139786 need remove atom 139794 need remove atom 139795 need remove atom 139799 need remove atom 139800 need remove atom 139803 need remove atom 139804 need remove atom 139806 need remove atom 139807 need remove atom 139852 need remove atom 139854 need remove atom 139862 need remove atom 139863 need remove atom 139867 need remove atom 139868 need remove atom 139871 need remove atom 139872 need remove atom 139874 need remove atom 139875 need remove atom 139920 need remove atom 139922 need remove atom 139930 need remove atom 139931 need remove atom 139935 need remove atom 139936 need remove atom 139939 need remove atom 139940 need remove atom 139942 need remove atom 139943 need remove atom 139988 need remove atom 139990 need remove atom 139998 need remove atom 139999 need remove atom 140003 need remove atom 140004 need remove atom 140007 need remove atom 140008 need remove atom 140010 need remove atom 140011 need remove atom 140056 need remove atom 140058 need remove atom 140066 need remove atom 140067 need remove atom 140071 need remove atom 140072 need remove atom 140075 need remove atom 140076 need remove atom 140078 need remove atom 140079 need remove atom 140124 need remove atom 140126 need remove atom 140134 need remove atom 140135 need remove atom 140139 need remove atom 140140 need remove atom 140143 need remove atom 140144 need remove atom 140146 need remove atom 140147 need remove atom 140192 need remove atom 140194 need remove atom 140202 need remove atom 140203 need remove atom 140207 need remove atom 140208 need remove atom 140211 need remove atom 140212 need remove atom 140214 need remove atom 140215 need remove atom 140260 need remove atom 140262 need remove atom 140270 need remove atom 140271 need remove atom 140275 need remove atom 140276 need remove atom 140279 need remove atom 140280 need remove atom 140282 need remove atom 140283 need remove atom 140328 need remove atom 140330 need remove atom 140338 need remove atom 140339 need remove atom 140343 need remove atom 140344 need remove atom 140347 need remove atom 140348 need remove atom 140350 need remove atom 140351 need remove atom 140396 need remove atom 140398 need remove atom 140406 need remove atom 140407 need remove atom 140411 need remove atom 140412 need remove atom 140415 need remove atom 140416 need remove atom 140418 need remove atom 140419 need remove atom 140464 need remove atom 140466 need remove atom 140474 need remove atom 140475 need remove atom 140479 need remove atom 140480 need remove atom 140483 need remove atom 140484 need remove atom 140486 need remove atom 140487 need remove atom 140532 need remove atom 140534 need remove atom 140542 need remove atom 140543 need remove atom 140547 need remove atom 140548 need remove atom 140551 need remove atom 140552 need remove atom 140554 need remove atom 140555 need remove atom 140600 need remove atom 140602 need remove atom 140610 need remove atom 140611 need remove atom 140615 need remove atom 140616 need remove atom 140619 need remove atom 140620 need remove atom 140622 need remove atom 140623 need remove atom 140668 need remove atom 140670 need remove atom 140678 need remove atom 140679 need remove atom 140683 need remove atom 140684 need remove atom 140687 need remove atom 140688 need remove atom 140690 need remove atom 140691 need remove atom 140736 need remove atom 140738 need remove atom 140746 need remove atom 140747 need remove atom 140751 need remove atom 140752 need remove atom 140755 need remove atom 140756 need remove atom 140758 need remove atom 140759 need remove atom 140804 need remove atom 140806 need remove atom 140814 need remove atom 140815 need remove atom 140819 need remove atom 140820 need remove atom 140823 need remove atom 140824 need remove atom 140826 need remove atom 140827 need remove atom 140872 need remove atom 140874 need remove atom 140882 need remove atom 140883 need remove atom 140887 need remove atom 140888 need remove atom 140891 need remove atom 140892 need remove atom 140894 need remove atom 140895 need remove atom 140940 need remove atom 140942 need remove atom 140950 need remove atom 140951 need remove atom 140955 need remove atom 140956 need remove atom 140959 need remove atom 140960 need remove atom 140962 need remove atom 140963 need remove atom 141008 need remove atom 141010 need remove atom 141018 need remove atom 141019 need remove atom 141023 need remove atom 141024 need remove atom 141027 need remove atom 141028 need remove atom 141030 need remove atom 141031 need remove atom 141076 need remove atom 141078 need remove atom 141086 need remove atom 141087 need remove atom 141091 need remove atom 141092 need remove atom 141095 need remove atom 141096 need remove atom 141098 need remove atom 141099 need remove atom 141144 need remove atom 141146 need remove atom 141154 need remove atom 141155 need remove atom 141159 need remove atom 141160 need remove atom 141163 need remove atom 141164 need remove atom 141166 need remove atom 141167 need remove atom 141212 need remove atom 141214 need remove atom 141222 need remove atom 141223 need remove atom 141227 need remove atom 141228 need remove atom 141231 need remove atom 141232 need remove atom 141234 need remove atom 141235 need remove atom 141280 need remove atom 141282 need remove atom 141290 need remove atom 141291 need remove atom 141295 need remove atom 141296 need remove atom 141299 need remove atom 141300 need remove atom 141302 need remove atom 141303 need remove atom 141348 need remove atom 141350 need remove atom 141358 need remove atom 141359 need remove atom 141363 need remove atom 141364 need remove atom 141367 need remove atom 141368 need remove atom 141370 need remove atom 141371 need remove atom 141416 need remove atom 141418 need remove atom 141426 need remove atom 141427 need remove atom 141431 need remove atom 141432 need remove atom 141435 need remove atom 141436 need remove atom 141438 need remove atom 141439 need remove atom 141484 need remove atom 141486 need remove atom 141494 need remove atom 141495 need remove atom 141499 need remove atom 141500 need remove atom 141503 need remove atom 141504 need remove atom 141506 need remove atom 141507 need remove atom 141552 need remove atom 141554 need remove atom 141562 need remove atom 141563 need remove atom 141567 need remove atom 141568 need remove atom 141571 need remove atom 141572 need remove atom 141574 need remove atom 141575 need remove atom 141620 need remove atom 141622 need remove atom 141630 need remove atom 141631 need remove atom 141635 need remove atom 141636 need remove atom 141639 need remove atom 141640 need remove atom 141642 need remove atom 141643 need remove atom 141688 need remove atom 141690 need remove atom 141698 need remove atom 141699 need remove atom 141703 need remove atom 141704 need remove atom 141707 need remove atom 141708 need remove atom 141710 need remove atom 141711 need remove atom 141756 need remove atom 141758 need remove atom 141766 need remove atom 141767 need remove atom 141771 need remove atom 141772 need remove atom 141775 need remove atom 141776 need remove atom 141778 need remove atom 141779 need remove atom 141824 need remove atom 141826 need remove atom 141834 need remove atom 141835 need remove atom 141839 need remove atom 141840 need remove atom 141843 need remove atom 141844 need remove atom 141846 need remove atom 141847 need remove atom 141892 need remove atom 141894 need remove atom 141902 need remove atom 141903 need remove atom 141907 need remove atom 141908 need remove atom 141911 need remove atom 141912 need remove atom 141914 need remove atom 141915 need remove atom 141960 need remove atom 141962 need remove atom 141970 need remove atom 141971 need remove atom 141975 need remove atom 141976 need remove atom 141979 need remove atom 141980 need remove atom 141982 need remove atom 141983 need remove atom 142028 need remove atom 142030 need remove atom 142038 need remove atom 142039 need remove atom 142043 need remove atom 142044 need remove atom 142047 need remove atom 142048 need remove atom 142050 need remove atom 142051 need remove atom 142096 need remove atom 142098 need remove atom 142106 need remove atom 142107 need remove atom 142111 need remove atom 142112 need remove atom 142115 need remove atom 142116 need remove atom 142118 need remove atom 142119 need remove atom 142164 need remove atom 142166 need remove atom 142174 need remove atom 142175 need remove atom 142179 need remove atom 142180 need remove atom 142183 need remove atom 142184 need remove atom 142186 need remove atom 142187 need remove atom 142232 need remove atom 142234 need remove atom 142242 need remove atom 142243 need remove atom 142247 need remove atom 142248 need remove atom 142251 need remove atom 142252 need remove atom 142254 need remove atom 142255 need remove atom 142300 need remove atom 142302 need remove atom 142310 need remove atom 142311 need remove atom 142315 need remove atom 142316 need remove atom 142319 need remove atom 142320 need remove atom 142322 need remove atom 142323 need remove atom 142368 need remove atom 142370 need remove atom 142378 need remove atom 142379 need remove atom 142383 need remove atom 142384 need remove atom 142387 need remove atom 142388 need remove atom 142390 need remove atom 142391 need remove atom 142436 need remove atom 142438 need remove atom 142446 need remove atom 142447 need remove atom 142451 need remove atom 142452 need remove atom 142455 need remove atom 142456 need remove atom 142458 need remove atom 142459 need remove atom 142504 need remove atom 142506 need remove atom 142514 need remove atom 142515 need remove atom 142519 need remove atom 142520 need remove atom 142523 need remove atom 142524 need remove atom 142526 need remove atom 142527 need remove atom 142572 need remove atom 142574 need remove atom 142582 need remove atom 142583 need remove atom 142587 need remove atom 142588 need remove atom 142591 need remove atom 142592 need remove atom 142594 need remove atom 142595 need remove atom 142640 need remove atom 142642 need remove atom 142650 need remove atom 142651 need remove atom 142655 need remove atom 142656 need remove atom 142659 need remove atom 142660 need remove atom 142662 need remove atom 142663 need remove atom 142708 need remove atom 142710 need remove atom 142718 need remove atom 142719 need remove atom 142723 need remove atom 142724 need remove atom 142727 need remove atom 142728 need remove atom 142730 need remove atom 142731 need remove atom 142776 need remove atom 142778 need remove atom 142786 need remove atom 142787 need remove atom 142791 need remove atom 142792 need remove atom 142795 need remove atom 142796 need remove atom 142798 need remove atom 142799 need remove atom 142844 need remove atom 142846 need remove atom 142854 need remove atom 142855 need remove atom 142859 need remove atom 142860 need remove atom 142863 need remove atom 142864 need remove atom 142866 need remove atom 142867 need remove atom 142912 need remove atom 142914 need remove atom 142922 need remove atom 142923 need remove atom 142927 need remove atom 142928 need remove atom 142931 need remove atom 142932 need remove atom 142934 need remove atom 142935 need remove atom 142980 need remove atom 142982 need remove atom 142990 need remove atom 142991 need remove atom 142995 need remove atom 142996 need remove atom 142999 need remove atom 143000 need remove atom 143002 need remove atom 143003 need remove atom 143048 need remove atom 143050 need remove atom 143058 need remove atom 143059 need remove atom 143063 need remove atom 143064 need remove atom 143067 need remove atom 143068 need remove atom 143070 need remove atom 143071 need remove atom 143116 need remove atom 143118 need remove atom 143126 need remove atom 143127 need remove atom 143131 need remove atom 143132 need remove atom 143135 need remove atom 143136 need remove atom 143138 need remove atom 143139 need remove atom 143184 need remove atom 143186 need remove atom 143194 need remove atom 143195 need remove atom 143199 need remove atom 143200 need remove atom 143203 need remove atom 143204 need remove atom 143206 need remove atom 143207 need remove atom 143252 need remove atom 143254 need remove atom 143262 need remove atom 143263 need remove atom 143267 need remove atom 143268 need remove atom 143271 need remove atom 143272 need remove atom 143274 need remove atom 143275 need remove atom 143320 need remove atom 143322 need remove atom 143330 need remove atom 143331 need remove atom 143335 need remove atom 143336 need remove atom 143339 need remove atom 143340 need remove atom 143342 need remove atom 143343 need remove atom 143388 need remove atom 143390 need remove atom 143398 need remove atom 143399 need remove atom 143403 need remove atom 143404 need remove atom 143407 need remove atom 143408 need remove atom 143410 need remove atom 143411 need remove atom 143456 need remove atom 143458 need remove atom 143466 need remove atom 143467 need remove atom 143471 need remove atom 143472 need remove atom 143475 need remove atom 143476 need remove atom 143478 need remove atom 143479 need remove atom 143524 need remove atom 143526 need remove atom 143534 need remove atom 143535 need remove atom 143539 need remove atom 143540 need remove atom 143543 need remove atom 143544 need remove atom 143546 need remove atom 143547 need remove atom 143592 need remove atom 143594 need remove atom 143602 need remove atom 143603 need remove atom 143607 need remove atom 143608 need remove atom 143611 need remove atom 143612 need remove atom 143614 need remove atom 143615 need remove atom 143660 need remove atom 143662 need remove atom 143670 need remove atom 143671 need remove atom 143675 need remove atom 143676 need remove atom 143679 need remove atom 143680 need remove atom 143682 need remove atom 143683 need remove atom 143728 need remove atom 143730 need remove atom 143738 need remove atom 143739 need remove atom 143743 need remove atom 143744 need remove atom 143747 need remove atom 143748 need remove atom 143750 need remove atom 143751 need remove atom 143796 need remove atom 143798 need remove atom 143806 need remove atom 143807 need remove atom 143811 need remove atom 143812 need remove atom 143815 need remove atom 143816 need remove atom 143818 need remove atom 143819 need remove atom 143864 need remove atom 143866 need remove atom 143874 need remove atom 143875 need remove atom 143879 need remove atom 143880 need remove atom 143883 need remove atom 143884 need remove atom 143886 need remove atom 143887 need remove atom 143932 need remove atom 143934 need remove atom 143942 need remove atom 143943 need remove atom 143947 need remove atom 143948 need remove atom 143951 need remove atom 143952 need remove atom 143954 need remove atom 143955 need remove atom 144000 need remove atom 144002 need remove atom 144010 need remove atom 144011 need remove atom 144015 need remove atom 144016 need remove atom 144019 need remove atom 144020 need remove atom 144022 need remove atom 144023 need remove atom 144068 need remove atom 144070 need remove atom 144078 need remove atom 144079 need remove atom 144083 need remove atom 144084 need remove atom 144087 need remove atom 144088 need remove atom 144090 need remove atom 144091 need remove atom 144136 need remove atom 144138 need remove atom 144146 need remove atom 144147 need remove atom 144151 need remove atom 144152 need remove atom 144155 need remove atom 144156 need remove atom 144158 need remove atom 144159 need remove atom 144204 need remove atom 144206 need remove atom 144214 need remove atom 144215 need remove atom 144219 need remove atom 144220 need remove atom 144223 need remove atom 144224 need remove atom 144226 need remove atom 144227 need remove atom 144272 need remove atom 144274 need remove atom 144282 need remove atom 144283 need remove atom 144287 need remove atom 144288 need remove atom 144291 need remove atom 144292 need remove atom 144294 need remove atom 144295 need remove atom 144340 need remove atom 144342 need remove atom 144350 need remove atom 144351 need remove atom 144355 need remove atom 144356 need remove atom 144359 need remove atom 144360 need remove atom 144362 need remove atom 144363 need remove atom 144408 need remove atom 144410 need remove atom 144418 need remove atom 144419 need remove atom 144423 need remove atom 144424 need remove atom 144427 need remove atom 144428 need remove atom 144430 need remove atom 144431 need remove atom 144476 need remove atom 144478 need remove atom 144486 need remove atom 144487 need remove atom 144491 need remove atom 144492 need remove atom 144495 need remove atom 144496 need remove atom 144498 need remove atom 144499 need remove atom 144544 need remove atom 144546 need remove atom 144554 need remove atom 144555 need remove atom 144559 need remove atom 144560 need remove atom 144563 need remove atom 144564 need remove atom 144566 need remove atom 144567 need remove atom 144612 need remove atom 144614 need remove atom 144622 need remove atom 144623 need remove atom 144627 need remove atom 144628 need remove atom 144631 need remove atom 144632 need remove atom 144634 need remove atom 144635 need remove atom 144680 need remove atom 144682 need remove atom 144690 need remove atom 144691 need remove atom 144695 need remove atom 144696 need remove atom 144699 need remove atom 144700 need remove atom 144702 need remove atom 144703 need remove atom 144748 need remove atom 144750 need remove atom 144758 need remove atom 144759 need remove atom 144763 need remove atom 144764 need remove atom 144767 need remove atom 144768 need remove atom 144770 need remove atom 144771 need remove atom 144816 need remove atom 144818 need remove atom 144826 need remove atom 144827 need remove atom 144831 need remove atom 144832 need remove atom 144835 need remove atom 144836 need remove atom 144838 need remove atom 144839 [I] need removenum=1850 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4545680232e-01 1.7147793851e-01 5.9020732565e-02 dub= -5.7202035046e-01 1.7148166653e-01 -6.0085011649e-02 duc= 5.4545836328e-01 -1.7366308618e-01 5.9020922178e-02 [I] overall tilt ux= -1.1174771528e+00 3.7280157028e-06 -1.1910574421e-01 uy= 1.5609546838e-06 -3.4514102469e-01 1.8961298464e-07 [I] storedr[0]= -1.3797456330e-02 -1.0911721207e-03 -3.7076407648e-04 [I] originally 301920 atoms [I] insert 0 atoms [I] now 301920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 301920 atoms [I] remove 1850 atoms [I] now 300070 atoms [I] NP=300070 n=300070 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:28:04 2023 CPU time spent: 25.652059 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 = Sat Aug 26 20:40:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 80 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=424320 [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) = 0.01131221719457 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0049019607843137 [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= 1.1312217195e-02 0.0000000000e+00 4.9019607843e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=2.380194e+02 pxpb=0.000000e+00 pypb=3.552504e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 204020 need remove atom 204021 need remove atom 204036 need remove atom 204037 need remove atom 204039 need remove atom 204088 need remove atom 204089 need remove atom 204104 need remove atom 204105 need remove atom 204107 need remove atom 204156 need remove atom 204157 need remove atom 204172 need remove atom 204173 need remove atom 204175 need remove atom 204224 need remove atom 204225 need remove atom 204240 need remove atom 204241 need remove atom 204243 need remove atom 204292 need remove atom 204293 need remove atom 204308 need remove atom 204309 need remove atom 204311 need remove atom 204360 need remove atom 204361 need remove atom 204376 need remove atom 204377 need remove atom 204379 need remove atom 204419 need remove atom 204421 need remove atom 204428 need remove atom 204429 need remove atom 204436 need remove atom 204437 need remove atom 204444 need remove atom 204445 need remove atom 204447 need remove atom 204455 need remove atom 204487 need remove atom 204489 need remove atom 204496 need remove atom 204497 need remove atom 204504 need remove atom 204505 need remove atom 204512 need remove atom 204513 need remove atom 204515 need remove atom 204523 need remove atom 204555 need remove atom 204557 need remove atom 204564 need remove atom 204565 need remove atom 204572 need remove atom 204573 need remove atom 204580 need remove atom 204581 need remove atom 204583 need remove atom 204591 need remove atom 204623 need remove atom 204625 need remove atom 204632 need remove atom 204633 need remove atom 204640 need remove atom 204641 need remove atom 204648 need remove atom 204649 need remove atom 204651 need remove atom 204659 need remove atom 204691 need remove atom 204693 need remove atom 204700 need remove atom 204701 need remove atom 204708 need remove atom 204709 need remove atom 204716 need remove atom 204717 need remove atom 204719 need remove atom 204727 need remove atom 204759 need remove atom 204761 need remove atom 204768 need remove atom 204769 need remove atom 204776 need remove atom 204777 need remove atom 204784 need remove atom 204785 need remove atom 204787 need remove atom 204795 need remove atom 204827 need remove atom 204829 need remove atom 204836 need remove atom 204837 need remove atom 204844 need remove atom 204845 need remove atom 204852 need remove atom 204853 need remove atom 204855 need remove atom 204863 need remove atom 204895 need remove atom 204897 need remove atom 204904 need remove atom 204905 need remove atom 204912 need remove atom 204913 need remove atom 204920 need remove atom 204921 need remove atom 204923 need remove atom 204931 need remove atom 204963 need remove atom 204965 need remove atom 204972 need remove atom 204973 need remove atom 204980 need remove atom 204981 need remove atom 204988 need remove atom 204989 need remove atom 204991 need remove atom 204999 need remove atom 205031 need remove atom 205033 need remove atom 205040 need remove atom 205041 need remove atom 205048 need remove atom 205049 need remove atom 205056 need remove atom 205057 need remove atom 205059 need remove atom 205067 need remove atom 205099 need remove atom 205101 need remove atom 205108 need remove atom 205109 need remove atom 205116 need remove atom 205117 need remove atom 205124 need remove atom 205125 need remove atom 205127 need remove atom 205135 need remove atom 205167 need remove atom 205169 need remove atom 205176 need remove atom 205177 need remove atom 205184 need remove atom 205185 need remove atom 205192 need remove atom 205193 need remove atom 205195 need remove atom 205203 need remove atom 205235 need remove atom 205237 need remove atom 205244 need remove atom 205245 need remove atom 205252 need remove atom 205253 need remove atom 205260 need remove atom 205261 need remove atom 205263 need remove atom 205271 need remove atom 205303 need remove atom 205305 need remove atom 205312 need remove atom 205313 need remove atom 205320 need remove atom 205321 need remove atom 205328 need remove atom 205329 need remove atom 205331 need remove atom 205339 need remove atom 205371 need remove atom 205373 need remove atom 205380 need remove atom 205381 need remove atom 205388 need remove atom 205389 need remove atom 205396 need remove atom 205397 need remove atom 205399 need remove atom 205407 need remove atom 205439 need remove atom 205441 need remove atom 205448 need remove atom 205449 need remove atom 205456 need remove atom 205457 need remove atom 205464 need remove atom 205465 need remove atom 205467 need remove atom 205475 need remove atom 205507 need remove atom 205509 need remove atom 205516 need remove atom 205517 need remove atom 205524 need remove atom 205525 need remove atom 205532 need remove atom 205533 need remove atom 205535 need remove atom 205543 need remove atom 205575 need remove atom 205577 need remove atom 205584 need remove atom 205585 need remove atom 205592 need remove atom 205593 need remove atom 205600 need remove atom 205601 need remove atom 205603 need remove atom 205611 need remove atom 205643 need remove atom 205645 need remove atom 205652 need remove atom 205653 need remove atom 205660 need remove atom 205661 need remove atom 205668 need remove atom 205669 need remove atom 205671 need remove atom 205679 need remove atom 205711 need remove atom 205713 need remove atom 205720 need remove atom 205721 need remove atom 205728 need remove atom 205729 need remove atom 205736 need remove atom 205737 need remove atom 205739 need remove atom 205747 need remove atom 205779 need remove atom 205781 need remove atom 205788 need remove atom 205789 need remove atom 205796 need remove atom 205797 need remove atom 205804 need remove atom 205805 need remove atom 205807 need remove atom 205815 need remove atom 205847 need remove atom 205849 need remove atom 205856 need remove atom 205857 need remove atom 205864 need remove atom 205865 need remove atom 205872 need remove atom 205873 need remove atom 205875 need remove atom 205883 need remove atom 205915 need remove atom 205917 need remove atom 205924 need remove atom 205925 need remove atom 205932 need remove atom 205933 need remove atom 205940 need remove atom 205941 need remove atom 205943 need remove atom 205951 need remove atom 205983 need remove atom 205985 need remove atom 205992 need remove atom 205993 need remove atom 206000 need remove atom 206001 need remove atom 206008 need remove atom 206009 need remove atom 206011 need remove atom 206019 need remove atom 206051 need remove atom 206053 need remove atom 206060 need remove atom 206061 need remove atom 206068 need remove atom 206069 need remove atom 206076 need remove atom 206077 need remove atom 206079 need remove atom 206087 need remove atom 206119 need remove atom 206121 need remove atom 206128 need remove atom 206129 need remove atom 206136 need remove atom 206137 need remove atom 206144 need remove atom 206145 need remove atom 206147 need remove atom 206155 need remove atom 206187 need remove atom 206189 need remove atom 206196 need remove atom 206197 need remove atom 206204 need remove atom 206205 need remove atom 206212 need remove atom 206213 need remove atom 206215 need remove atom 206223 need remove atom 206255 need remove atom 206257 need remove atom 206264 need remove atom 206265 need remove atom 206272 need remove atom 206273 need remove atom 206280 need remove atom 206281 need remove atom 206283 need remove atom 206291 need remove atom 206323 need remove atom 206325 need remove atom 206332 need remove atom 206333 need remove atom 206340 need remove atom 206341 need remove atom 206348 need remove atom 206349 need remove atom 206351 need remove atom 206359 need remove atom 206391 need remove atom 206393 need remove atom 206400 need remove atom 206401 need remove atom 206408 need remove atom 206409 need remove atom 206416 need remove atom 206417 need remove atom 206419 need remove atom 206427 need remove atom 206459 need remove atom 206461 need remove atom 206468 need remove atom 206469 need remove atom 206476 need remove atom 206477 need remove atom 206484 need remove atom 206485 need remove atom 206487 need remove atom 206495 need remove atom 206527 need remove atom 206529 need remove atom 206536 need remove atom 206537 need remove atom 206544 need remove atom 206545 need remove atom 206552 need remove atom 206553 need remove atom 206555 need remove atom 206563 need remove atom 206595 need remove atom 206597 need remove atom 206604 need remove atom 206605 need remove atom 206612 need remove atom 206613 need remove atom 206620 need remove atom 206621 need remove atom 206623 need remove atom 206631 need remove atom 206663 need remove atom 206665 need remove atom 206672 need remove atom 206673 need remove atom 206680 need remove atom 206681 need remove atom 206688 need remove atom 206689 need remove atom 206691 need remove atom 206699 need remove atom 206731 need remove atom 206733 need remove atom 206740 need remove atom 206741 need remove atom 206748 need remove atom 206749 need remove atom 206756 need remove atom 206757 need remove atom 206759 need remove atom 206767 need remove atom 206799 need remove atom 206801 need remove atom 206808 need remove atom 206809 need remove atom 206816 need remove atom 206817 need remove atom 206824 need remove atom 206825 need remove atom 206827 need remove atom 206835 need remove atom 206867 need remove atom 206869 need remove atom 206876 need remove atom 206877 need remove atom 206884 need remove atom 206885 need remove atom 206892 need remove atom 206893 need remove atom 206895 need remove atom 206903 need remove atom 206935 need remove atom 206937 need remove atom 206944 need remove atom 206945 need remove atom 206952 need remove atom 206953 need remove atom 206960 need remove atom 206961 need remove atom 206963 need remove atom 206971 need remove atom 207003 need remove atom 207005 need remove atom 207012 need remove atom 207013 need remove atom 207020 need remove atom 207021 need remove atom 207028 need remove atom 207029 need remove atom 207031 need remove atom 207039 need remove atom 207071 need remove atom 207073 need remove atom 207080 need remove atom 207081 need remove atom 207088 need remove atom 207089 need remove atom 207096 need remove atom 207097 need remove atom 207099 need remove atom 207107 need remove atom 207139 need remove atom 207141 need remove atom 207148 need remove atom 207149 need remove atom 207156 need remove atom 207157 need remove atom 207164 need remove atom 207165 need remove atom 207167 need remove atom 207175 need remove atom 207207 need remove atom 207209 need remove atom 207216 need remove atom 207217 need remove atom 207224 need remove atom 207225 need remove atom 207232 need remove atom 207233 need remove atom 207235 need remove atom 207243 need remove atom 207275 need remove atom 207277 need remove atom 207284 need remove atom 207285 need remove atom 207292 need remove atom 207293 need remove atom 207300 need remove atom 207301 need remove atom 207303 need remove atom 207311 need remove atom 207343 need remove atom 207345 need remove atom 207352 need remove atom 207353 need remove atom 207360 need remove atom 207361 need remove atom 207368 need remove atom 207369 need remove atom 207371 need remove atom 207379 need remove atom 207411 need remove atom 207413 need remove atom 207420 need remove atom 207421 need remove atom 207428 need remove atom 207429 need remove atom 207436 need remove atom 207437 need remove atom 207439 need remove atom 207447 need remove atom 207479 need remove atom 207481 need remove atom 207488 need remove atom 207489 need remove atom 207496 need remove atom 207497 need remove atom 207504 need remove atom 207505 need remove atom 207507 need remove atom 207515 need remove atom 207547 need remove atom 207549 need remove atom 207556 need remove atom 207557 need remove atom 207564 need remove atom 207565 need remove atom 207572 need remove atom 207573 need remove atom 207575 need remove atom 207583 need remove atom 207615 need remove atom 207617 need remove atom 207624 need remove atom 207625 need remove atom 207632 need remove atom 207633 need remove atom 207640 need remove atom 207641 need remove atom 207643 need remove atom 207651 need remove atom 207683 need remove atom 207685 need remove atom 207692 need remove atom 207693 need remove atom 207700 need remove atom 207701 need remove atom 207708 need remove atom 207709 need remove atom 207711 need remove atom 207719 need remove atom 207751 need remove atom 207753 need remove atom 207760 need remove atom 207761 need remove atom 207768 need remove atom 207769 need remove atom 207776 need remove atom 207777 need remove atom 207779 need remove atom 207787 need remove atom 207819 need remove atom 207821 need remove atom 207828 need remove atom 207829 need remove atom 207836 need remove atom 207837 need remove atom 207844 need remove atom 207845 need remove atom 207847 need remove atom 207855 need remove atom 207887 need remove atom 207889 need remove atom 207896 need remove atom 207897 need remove atom 207904 need remove atom 207905 need remove atom 207912 need remove atom 207913 need remove atom 207915 need remove atom 207923 need remove atom 207955 need remove atom 207957 need remove atom 207964 need remove atom 207965 need remove atom 207972 need remove atom 207973 need remove atom 207980 need remove atom 207981 need remove atom 207983 need remove atom 207991 need remove atom 208023 need remove atom 208025 need remove atom 208032 need remove atom 208033 need remove atom 208040 need remove atom 208041 need remove atom 208048 need remove atom 208049 need remove atom 208051 need remove atom 208059 need remove atom 208091 need remove atom 208093 need remove atom 208100 need remove atom 208101 need remove atom 208108 need remove atom 208109 need remove atom 208116 need remove atom 208117 need remove atom 208119 need remove atom 208127 need remove atom 208159 need remove atom 208161 need remove atom 208168 need remove atom 208169 need remove atom 208176 need remove atom 208177 need remove atom 208184 need remove atom 208185 need remove atom 208187 need remove atom 208195 need remove atom 208227 need remove atom 208229 need remove atom 208236 need remove atom 208237 need remove atom 208244 need remove atom 208245 need remove atom 208252 need remove atom 208253 need remove atom 208255 need remove atom 208263 need remove atom 208295 need remove atom 208297 need remove atom 208304 need remove atom 208305 need remove atom 208312 need remove atom 208313 need remove atom 208320 need remove atom 208321 need remove atom 208323 need remove atom 208331 need remove atom 208363 need remove atom 208365 need remove atom 208372 need remove atom 208373 need remove atom 208380 need remove atom 208381 need remove atom 208388 need remove atom 208389 need remove atom 208391 need remove atom 208399 need remove atom 208431 need remove atom 208433 need remove atom 208440 need remove atom 208441 need remove atom 208448 need remove atom 208449 need remove atom 208456 need remove atom 208457 need remove atom 208459 need remove atom 208467 need remove atom 208499 need remove atom 208501 need remove atom 208508 need remove atom 208509 need remove atom 208516 need remove atom 208517 need remove atom 208524 need remove atom 208525 need remove atom 208527 need remove atom 208535 need remove atom 208567 need remove atom 208569 need remove atom 208576 need remove atom 208577 need remove atom 208584 need remove atom 208585 need remove atom 208592 need remove atom 208593 need remove atom 208595 need remove atom 208603 need remove atom 208635 need remove atom 208637 need remove atom 208644 need remove atom 208645 need remove atom 208652 need remove atom 208653 need remove atom 208660 need remove atom 208661 need remove atom 208663 need remove atom 208671 need remove atom 208703 need remove atom 208705 need remove atom 208712 need remove atom 208713 need remove atom 208720 need remove atom 208721 need remove atom 208728 need remove atom 208729 need remove atom 208731 need remove atom 208739 need remove atom 208771 need remove atom 208773 need remove atom 208780 need remove atom 208781 need remove atom 208788 need remove atom 208789 need remove atom 208796 need remove atom 208797 need remove atom 208799 need remove atom 208807 need remove atom 208839 need remove atom 208841 need remove atom 208848 need remove atom 208849 need remove atom 208856 need remove atom 208857 need remove atom 208864 need remove atom 208865 need remove atom 208867 need remove atom 208875 need remove atom 208907 need remove atom 208909 need remove atom 208916 need remove atom 208917 need remove atom 208924 need remove atom 208925 need remove atom 208932 need remove atom 208933 need remove atom 208935 need remove atom 208943 need remove atom 208975 need remove atom 208977 need remove atom 208984 need remove atom 208985 need remove atom 208992 need remove atom 208993 need remove atom 209000 need remove atom 209001 need remove atom 209003 need remove atom 209011 need remove atom 209043 need remove atom 209045 need remove atom 209052 need remove atom 209053 need remove atom 209060 need remove atom 209061 need remove atom 209068 need remove atom 209069 need remove atom 209071 need remove atom 209079 need remove atom 209111 need remove atom 209113 need remove atom 209120 need remove atom 209121 need remove atom 209128 need remove atom 209129 need remove atom 209136 need remove atom 209137 need remove atom 209139 need remove atom 209147 need remove atom 209179 need remove atom 209181 need remove atom 209188 need remove atom 209189 need remove atom 209196 need remove atom 209197 need remove atom 209204 need remove atom 209205 need remove atom 209207 need remove atom 209215 need remove atom 209247 need remove atom 209249 need remove atom 209256 need remove atom 209257 need remove atom 209264 need remove atom 209265 need remove atom 209272 need remove atom 209273 need remove atom 209275 need remove atom 209283 need remove atom 209315 need remove atom 209317 need remove atom 209324 need remove atom 209325 need remove atom 209332 need remove atom 209333 need remove atom 209340 need remove atom 209341 need remove atom 209343 need remove atom 209351 need remove atom 209383 need remove atom 209385 need remove atom 209392 need remove atom 209393 need remove atom 209400 need remove atom 209401 need remove atom 209408 need remove atom 209409 need remove atom 209411 need remove atom 209419 need remove atom 209451 need remove atom 209453 need remove atom 209460 need remove atom 209461 need remove atom 209468 need remove atom 209469 need remove atom 209476 need remove atom 209477 need remove atom 209479 need remove atom 209487 need remove atom 209519 need remove atom 209521 need remove atom 209528 need remove atom 209529 need remove atom 209536 need remove atom 209537 need remove atom 209544 need remove atom 209545 need remove atom 209547 need remove atom 209555 need remove atom 209587 need remove atom 209589 need remove atom 209596 need remove atom 209597 need remove atom 209604 need remove atom 209605 need remove atom 209612 need remove atom 209613 need remove atom 209615 need remove atom 209623 need remove atom 209655 need remove atom 209657 need remove atom 209664 need remove atom 209665 need remove atom 209672 need remove atom 209673 need remove atom 209680 need remove atom 209681 need remove atom 209683 need remove atom 209691 need remove atom 209723 need remove atom 209725 need remove atom 209732 need remove atom 209733 need remove atom 209740 need remove atom 209741 need remove atom 209748 need remove atom 209749 need remove atom 209751 need remove atom 209759 need remove atom 209791 need remove atom 209793 need remove atom 209800 need remove atom 209801 need remove atom 209808 need remove atom 209809 need remove atom 209816 need remove atom 209817 need remove atom 209819 need remove atom 209827 need remove atom 209859 need remove atom 209861 need remove atom 209868 need remove atom 209869 need remove atom 209876 need remove atom 209877 need remove atom 209884 need remove atom 209885 need remove atom 209887 need remove atom 209895 need remove atom 209927 need remove atom 209929 need remove atom 209936 need remove atom 209937 need remove atom 209944 need remove atom 209945 need remove atom 209952 need remove atom 209953 need remove atom 209955 need remove atom 209963 need remove atom 209995 need remove atom 209997 need remove atom 210004 need remove atom 210005 need remove atom 210012 need remove atom 210013 need remove atom 210020 need remove atom 210021 need remove atom 210023 need remove atom 210031 need remove atom 210063 need remove atom 210065 need remove atom 210072 need remove atom 210073 need remove atom 210080 need remove atom 210081 need remove atom 210088 need remove atom 210089 need remove atom 210091 need remove atom 210099 need remove atom 210131 need remove atom 210133 need remove atom 210140 need remove atom 210141 need remove atom 210148 need remove atom 210149 need remove atom 210156 need remove atom 210157 need remove atom 210159 need remove atom 210167 need remove atom 210199 need remove atom 210201 need remove atom 210208 need remove atom 210209 need remove atom 210216 need remove atom 210217 need remove atom 210224 need remove atom 210225 need remove atom 210227 need remove atom 210235 need remove atom 210267 need remove atom 210269 need remove atom 210276 need remove atom 210277 need remove atom 210284 need remove atom 210285 need remove atom 210292 need remove atom 210293 need remove atom 210295 need remove atom 210303 need remove atom 210335 need remove atom 210337 need remove atom 210344 need remove atom 210345 need remove atom 210352 need remove atom 210353 need remove atom 210360 need remove atom 210361 need remove atom 210363 need remove atom 210371 need remove atom 210403 need remove atom 210405 need remove atom 210412 need remove atom 210413 need remove atom 210420 need remove atom 210421 need remove atom 210428 need remove atom 210429 need remove atom 210431 need remove atom 210439 need remove atom 210471 need remove atom 210473 need remove atom 210480 need remove atom 210481 need remove atom 210488 need remove atom 210489 need remove atom 210496 need remove atom 210497 need remove atom 210499 need remove atom 210507 need remove atom 210539 need remove atom 210541 need remove atom 210548 need remove atom 210549 need remove atom 210556 need remove atom 210557 need remove atom 210564 need remove atom 210565 need remove atom 210567 need remove atom 210575 need remove atom 210607 need remove atom 210609 need remove atom 210616 need remove atom 210617 need remove atom 210624 need remove atom 210625 need remove atom 210632 need remove atom 210633 need remove atom 210635 need remove atom 210643 need remove atom 210675 need remove atom 210677 need remove atom 210684 need remove atom 210685 need remove atom 210692 need remove atom 210693 need remove atom 210700 need remove atom 210701 need remove atom 210703 need remove atom 210711 need remove atom 210743 need remove atom 210745 need remove atom 210752 need remove atom 210753 need remove atom 210760 need remove atom 210761 need remove atom 210768 need remove atom 210769 need remove atom 210771 need remove atom 210779 need remove atom 210811 need remove atom 210813 need remove atom 210820 need remove atom 210821 need remove atom 210828 need remove atom 210829 need remove atom 210836 need remove atom 210837 need remove atom 210839 need remove atom 210847 need remove atom 210879 need remove atom 210881 need remove atom 210888 need remove atom 210889 need remove atom 210896 need remove atom 210897 need remove atom 210904 need remove atom 210905 need remove atom 210907 need remove atom 210915 need remove atom 210947 need remove atom 210949 need remove atom 210956 need remove atom 210957 need remove atom 210964 need remove atom 210965 need remove atom 210972 need remove atom 210973 need remove atom 210975 need remove atom 210983 need remove atom 211015 need remove atom 211017 need remove atom 211024 need remove atom 211025 need remove atom 211032 need remove atom 211033 need remove atom 211040 need remove atom 211041 need remove atom 211043 need remove atom 211051 need remove atom 211083 need remove atom 211085 need remove atom 211092 need remove atom 211093 need remove atom 211100 need remove atom 211101 need remove atom 211108 need remove atom 211109 need remove atom 211111 need remove atom 211119 need remove atom 211151 need remove atom 211153 need remove atom 211160 need remove atom 211161 need remove atom 211168 need remove atom 211169 need remove atom 211176 need remove atom 211177 need remove atom 211179 need remove atom 211187 need remove atom 211219 need remove atom 211221 need remove atom 211228 need remove atom 211229 need remove atom 211236 need remove atom 211237 need remove atom 211244 need remove atom 211245 need remove atom 211247 need remove atom 211255 need remove atom 211287 need remove atom 211289 need remove atom 211296 need remove atom 211297 need remove atom 211304 need remove atom 211305 need remove atom 211312 need remove atom 211313 need remove atom 211315 need remove atom 211323 need remove atom 211355 need remove atom 211357 need remove atom 211364 need remove atom 211365 need remove atom 211372 need remove atom 211373 need remove atom 211380 need remove atom 211381 need remove atom 211383 need remove atom 211391 need remove atom 211423 need remove atom 211425 need remove atom 211432 need remove atom 211433 need remove atom 211440 need remove atom 211441 need remove atom 211448 need remove atom 211449 need remove atom 211451 need remove atom 211459 need remove atom 211491 need remove atom 211493 need remove atom 211500 need remove atom 211501 need remove atom 211508 need remove atom 211509 need remove atom 211516 need remove atom 211517 need remove atom 211519 need remove atom 211527 need remove atom 211559 need remove atom 211561 need remove atom 211568 need remove atom 211569 need remove atom 211576 need remove atom 211577 need remove atom 211584 need remove atom 211585 need remove atom 211587 need remove atom 211595 need remove atom 211627 need remove atom 211629 need remove atom 211636 need remove atom 211637 need remove atom 211644 need remove atom 211645 need remove atom 211652 need remove atom 211653 need remove atom 211655 need remove atom 211663 need remove atom 211695 need remove atom 211697 need remove atom 211704 need remove atom 211705 need remove atom 211712 need remove atom 211713 need remove atom 211720 need remove atom 211721 need remove atom 211723 need remove atom 211731 need remove atom 211763 need remove atom 211765 need remove atom 211772 need remove atom 211773 need remove atom 211780 need remove atom 211781 need remove atom 211788 need remove atom 211789 need remove atom 211791 need remove atom 211799 need remove atom 211831 need remove atom 211833 need remove atom 211840 need remove atom 211841 need remove atom 211848 need remove atom 211849 need remove atom 211856 need remove atom 211857 need remove atom 211859 need remove atom 211867 need remove atom 211899 need remove atom 211901 need remove atom 211908 need remove atom 211909 need remove atom 211916 need remove atom 211917 need remove atom 211924 need remove atom 211925 need remove atom 211927 need remove atom 211935 need remove atom 211967 need remove atom 211969 need remove atom 211976 need remove atom 211977 need remove atom 211984 need remove atom 211985 need remove atom 211992 need remove atom 211993 need remove atom 211995 need remove atom 212003 need remove atom 212035 need remove atom 212037 need remove atom 212044 need remove atom 212045 need remove atom 212052 need remove atom 212053 need remove atom 212060 need remove atom 212061 need remove atom 212063 need remove atom 212071 need remove atom 212103 need remove atom 212105 need remove atom 212112 need remove atom 212113 need remove atom 212120 need remove atom 212121 need remove atom 212128 need remove atom 212129 need remove atom 212131 need remove atom 212139 need remove atom 212171 need remove atom 212173 need remove atom 212180 need remove atom 212181 need remove atom 212188 need remove atom 212189 need remove atom 212196 need remove atom 212197 need remove atom 212199 need remove atom 212207 need remove atom 212239 need remove atom 212241 need remove atom 212248 need remove atom 212249 need remove atom 212256 need remove atom 212257 need remove atom 212264 need remove atom 212265 need remove atom 212267 need remove atom 212275 need remove atom 212307 need remove atom 212309 need remove atom 212316 need remove atom 212317 need remove atom 212324 need remove atom 212325 need remove atom 212332 need remove atom 212333 need remove atom 212335 need remove atom 212343 need remove atom 212375 need remove atom 212377 need remove atom 212384 need remove atom 212385 need remove atom 212392 need remove atom 212393 need remove atom 212400 need remove atom 212401 need remove atom 212403 need remove atom 212411 need remove atom 212443 need remove atom 212445 need remove atom 212452 need remove atom 212453 need remove atom 212460 need remove atom 212461 need remove atom 212468 need remove atom 212469 need remove atom 212471 need remove atom 212479 need remove atom 212511 need remove atom 212513 need remove atom 212520 need remove atom 212521 need remove atom 212528 need remove atom 212529 need remove atom 212536 need remove atom 212537 need remove atom 212539 need remove atom 212547 need remove atom 212579 need remove atom 212581 need remove atom 212588 need remove atom 212589 need remove atom 212596 need remove atom 212597 need remove atom 212604 need remove atom 212605 need remove atom 212607 need remove atom 212615 need remove atom 212647 need remove atom 212649 need remove atom 212656 need remove atom 212657 need remove atom 212664 need remove atom 212665 need remove atom 212672 need remove atom 212673 need remove atom 212675 need remove atom 212683 need remove atom 212715 need remove atom 212717 need remove atom 212724 need remove atom 212725 need remove atom 212732 need remove atom 212733 need remove atom 212740 need remove atom 212741 need remove atom 212743 need remove atom 212751 need remove atom 212783 need remove atom 212785 need remove atom 212792 need remove atom 212793 need remove atom 212800 need remove atom 212801 need remove atom 212808 need remove atom 212809 need remove atom 212811 need remove atom 212819 need remove atom 212851 need remove atom 212853 need remove atom 212860 need remove atom 212861 need remove atom 212868 need remove atom 212869 need remove atom 212876 need remove atom 212877 need remove atom 212879 need remove atom 212887 need remove atom 212919 need remove atom 212921 need remove atom 212928 need remove atom 212929 need remove atom 212936 need remove atom 212937 need remove atom 212944 need remove atom 212945 need remove atom 212947 need remove atom 212955 need remove atom 212987 need remove atom 212989 need remove atom 212996 need remove atom 212997 need remove atom 213004 need remove atom 213005 need remove atom 213012 need remove atom 213013 need remove atom 213015 need remove atom 213023 need remove atom 213055 need remove atom 213057 need remove atom 213064 need remove atom 213065 need remove atom 213072 need remove atom 213073 need remove atom 213080 need remove atom 213081 need remove atom 213083 need remove atom 213091 need remove atom 213123 need remove atom 213125 need remove atom 213132 need remove atom 213133 need remove atom 213140 need remove atom 213141 need remove atom 213148 need remove atom 213149 need remove atom 213151 need remove atom 213159 need remove atom 213191 need remove atom 213193 need remove atom 213200 need remove atom 213201 need remove atom 213208 need remove atom 213209 need remove atom 213216 need remove atom 213217 need remove atom 213219 need remove atom 213227 need remove atom 213259 need remove atom 213261 need remove atom 213268 need remove atom 213269 need remove atom 213276 need remove atom 213277 need remove atom 213284 need remove atom 213285 need remove atom 213287 need remove atom 213295 need remove atom 213327 need remove atom 213329 need remove atom 213336 need remove atom 213337 need remove atom 213344 need remove atom 213345 need remove atom 213352 need remove atom 213353 need remove atom 213355 need remove atom 213363 need remove atom 213395 need remove atom 213397 need remove atom 213404 need remove atom 213405 need remove atom 213412 need remove atom 213413 need remove atom 213420 need remove atom 213421 need remove atom 213423 need remove atom 213431 need remove atom 213463 need remove atom 213465 need remove atom 213472 need remove atom 213473 need remove atom 213480 need remove atom 213481 need remove atom 213488 need remove atom 213489 need remove atom 213491 need remove atom 213499 need remove atom 213531 need remove atom 213533 need remove atom 213540 need remove atom 213541 need remove atom 213548 need remove atom 213549 need remove atom 213556 need remove atom 213557 need remove atom 213559 need remove atom 213567 need remove atom 213599 need remove atom 213601 need remove atom 213608 need remove atom 213609 need remove atom 213616 need remove atom 213617 need remove atom 213624 need remove atom 213625 need remove atom 213627 need remove atom 213635 need remove atom 213667 need remove atom 213669 need remove atom 213676 need remove atom 213677 need remove atom 213684 need remove atom 213685 need remove atom 213692 need remove atom 213693 need remove atom 213695 need remove atom 213703 need remove atom 213735 need remove atom 213737 need remove atom 213744 need remove atom 213745 need remove atom 213752 need remove atom 213753 need remove atom 213760 need remove atom 213761 need remove atom 213763 need remove atom 213771 need remove atom 213803 need remove atom 213805 need remove atom 213812 need remove atom 213813 need remove atom 213820 need remove atom 213821 need remove atom 213828 need remove atom 213829 need remove atom 213831 need remove atom 213839 need remove atom 213871 need remove atom 213873 need remove atom 213880 need remove atom 213881 need remove atom 213888 need remove atom 213889 need remove atom 213896 need remove atom 213897 need remove atom 213899 need remove atom 213907 need remove atom 213939 need remove atom 213941 need remove atom 213948 need remove atom 213949 need remove atom 213956 need remove atom 213957 need remove atom 213964 need remove atom 213965 need remove atom 213967 need remove atom 213975 need remove atom 214007 need remove atom 214009 need remove atom 214016 need remove atom 214017 need remove atom 214024 need remove atom 214025 need remove atom 214032 need remove atom 214033 need remove atom 214035 need remove atom 214043 need remove atom 214075 need remove atom 214077 need remove atom 214084 need remove atom 214085 need remove atom 214092 need remove atom 214093 need remove atom 214100 need remove atom 214101 need remove atom 214103 need remove atom 214111 need remove atom 214143 need remove atom 214145 need remove atom 214152 need remove atom 214153 need remove atom 214160 need remove atom 214161 need remove atom 214168 need remove atom 214169 need remove atom 214171 need remove atom 214179 need remove atom 214211 need remove atom 214213 need remove atom 214220 need remove atom 214221 need remove atom 214228 need remove atom 214229 need remove atom 214236 need remove atom 214237 need remove atom 214239 need remove atom 214247 need remove atom 214279 need remove atom 214281 need remove atom 214288 need remove atom 214289 need remove atom 214296 need remove atom 214297 need remove atom 214304 need remove atom 214305 need remove atom 214307 need remove atom 214315 need remove atom 214347 need remove atom 214349 need remove atom 214356 need remove atom 214357 need remove atom 214364 need remove atom 214365 need remove atom 214372 need remove atom 214373 need remove atom 214375 need remove atom 214383 need remove atom 214415 need remove atom 214417 need remove atom 214424 need remove atom 214425 need remove atom 214432 need remove atom 214433 need remove atom 214440 need remove atom 214441 need remove atom 214443 need remove atom 214451 need remove atom 214483 need remove atom 214485 need remove atom 214492 need remove atom 214493 need remove atom 214500 need remove atom 214501 need remove atom 214508 need remove atom 214509 need remove atom 214511 need remove atom 214519 need remove atom 214551 need remove atom 214553 need remove atom 214560 need remove atom 214561 need remove atom 214568 need remove atom 214569 need remove atom 214576 need remove atom 214577 need remove atom 214579 need remove atom 214587 need remove atom 214619 need remove atom 214621 need remove atom 214628 need remove atom 214629 need remove atom 214636 need remove atom 214637 need remove atom 214644 need remove atom 214645 need remove atom 214647 need remove atom 214655 need remove atom 214687 need remove atom 214689 need remove atom 214696 need remove atom 214697 need remove atom 214704 need remove atom 214705 need remove atom 214712 need remove atom 214713 need remove atom 214715 need remove atom 214723 need remove atom 214755 need remove atom 214757 need remove atom 214764 need remove atom 214765 need remove atom 214772 need remove atom 214773 need remove atom 214780 need remove atom 214781 need remove atom 214783 need remove atom 214791 need remove atom 214823 need remove atom 214825 need remove atom 214832 need remove atom 214833 need remove atom 214840 need remove atom 214841 need remove atom 214848 need remove atom 214849 need remove atom 214851 need remove atom 214859 need remove atom 214891 need remove atom 214893 need remove atom 214900 need remove atom 214901 need remove atom 214908 need remove atom 214909 need remove atom 214916 need remove atom 214917 need remove atom 214919 need remove atom 214927 need remove atom 214959 need remove atom 214961 need remove atom 214968 need remove atom 214969 need remove atom 214976 need remove atom 214977 need remove atom 214984 need remove atom 214985 need remove atom 214987 need remove atom 214995 need remove atom 215027 need remove atom 215029 need remove atom 215036 need remove atom 215037 need remove atom 215044 need remove atom 215045 need remove atom 215052 need remove atom 215053 need remove atom 215055 need remove atom 215063 need remove atom 215095 need remove atom 215097 need remove atom 215104 need remove atom 215105 need remove atom 215112 need remove atom 215113 need remove atom 215120 need remove atom 215121 need remove atom 215123 need remove atom 215131 need remove atom 215163 need remove atom 215165 need remove atom 215172 need remove atom 215173 need remove atom 215180 need remove atom 215181 need remove atom 215188 need remove atom 215189 need remove atom 215191 need remove atom 215199 need remove atom 215231 need remove atom 215233 need remove atom 215240 need remove atom 215241 need remove atom 215248 need remove atom 215249 need remove atom 215256 need remove atom 215257 need remove atom 215259 need remove atom 215267 need remove atom 215299 need remove atom 215301 need remove atom 215308 need remove atom 215309 need remove atom 215316 need remove atom 215317 need remove atom 215324 need remove atom 215325 need remove atom 215327 need remove atom 215335 need remove atom 215367 need remove atom 215369 need remove atom 215376 need remove atom 215377 need remove atom 215384 need remove atom 215385 need remove atom 215392 need remove atom 215393 need remove atom 215395 need remove atom 215403 need remove atom 215435 need remove atom 215437 need remove atom 215444 need remove atom 215445 need remove atom 215452 need remove atom 215453 need remove atom 215460 need remove atom 215461 need remove atom 215463 need remove atom 215471 need remove atom 215503 need remove atom 215505 need remove atom 215512 need remove atom 215513 need remove atom 215520 need remove atom 215521 need remove atom 215528 need remove atom 215529 need remove atom 215531 need remove atom 215539 need remove atom 215571 need remove atom 215573 need remove atom 215580 need remove atom 215581 need remove atom 215588 need remove atom 215589 need remove atom 215596 need remove atom 215597 need remove atom 215599 need remove atom 215607 need remove atom 215639 need remove atom 215641 need remove atom 215648 need remove atom 215649 need remove atom 215656 need remove atom 215657 need remove atom 215664 need remove atom 215665 need remove atom 215667 need remove atom 215675 need remove atom 215707 need remove atom 215709 need remove atom 215716 need remove atom 215717 need remove atom 215724 need remove atom 215725 need remove atom 215732 need remove atom 215733 need remove atom 215735 need remove atom 215743 need remove atom 215775 need remove atom 215777 need remove atom 215784 need remove atom 215785 need remove atom 215792 need remove atom 215793 need remove atom 215800 need remove atom 215801 need remove atom 215803 need remove atom 215811 need remove atom 215843 need remove atom 215845 need remove atom 215852 need remove atom 215853 need remove atom 215860 need remove atom 215861 need remove atom 215868 need remove atom 215869 need remove atom 215871 need remove atom 215879 need remove atom 215911 need remove atom 215913 need remove atom 215920 need remove atom 215921 need remove atom 215928 need remove atom 215929 need remove atom 215936 need remove atom 215937 need remove atom 215939 need remove atom 215947 need remove atom 215979 need remove atom 215981 need remove atom 215988 need remove atom 215989 need remove atom 215996 need remove atom 215997 need remove atom 216004 need remove atom 216005 need remove atom 216007 need remove atom 216015 need remove atom 216047 need remove atom 216049 need remove atom 216056 need remove atom 216057 need remove atom 216064 need remove atom 216065 need remove atom 216072 need remove atom 216073 need remove atom 216075 need remove atom 216083 need remove atom 216115 need remove atom 216117 need remove atom 216124 need remove atom 216125 need remove atom 216132 need remove atom 216133 need remove atom 216140 need remove atom 216141 need remove atom 216143 need remove atom 216151 need remove atom 216183 need remove atom 216185 need remove atom 216192 need remove atom 216193 need remove atom 216200 need remove atom 216201 need remove atom 216208 need remove atom 216209 need remove atom 216211 need remove atom 216219 need remove atom 216251 need remove atom 216253 need remove atom 216260 need remove atom 216261 need remove atom 216268 need remove atom 216269 need remove atom 216276 need remove atom 216277 need remove atom 216279 need remove atom 216287 need remove atom 216319 need remove atom 216321 need remove atom 216328 need remove atom 216329 need remove atom 216336 need remove atom 216337 need remove atom 216344 need remove atom 216345 need remove atom 216347 need remove atom 216355 need remove atom 216387 need remove atom 216389 need remove atom 216396 need remove atom 216397 need remove atom 216404 need remove atom 216405 need remove atom 216412 need remove atom 216413 need remove atom 216415 need remove atom 216423 need remove atom 216455 need remove atom 216457 need remove atom 216464 need remove atom 216465 need remove atom 216472 need remove atom 216473 need remove atom 216480 need remove atom 216481 need remove atom 216483 need remove atom 216491 need remove atom 216523 need remove atom 216525 need remove atom 216532 need remove atom 216533 need remove atom 216540 need remove atom 216541 need remove atom 216548 need remove atom 216549 need remove atom 216551 need remove atom 216559 need remove atom 216591 need remove atom 216593 need remove atom 216600 need remove atom 216601 need remove atom 216608 need remove atom 216609 need remove atom 216616 need remove atom 216617 need remove atom 216619 need remove atom 216627 need remove atom 216659 need remove atom 216661 need remove atom 216668 need remove atom 216669 need remove atom 216676 need remove atom 216677 need remove atom 216684 need remove atom 216685 need remove atom 216687 need remove atom 216695 need remove atom 216727 need remove atom 216729 need remove atom 216736 need remove atom 216737 need remove atom 216744 need remove atom 216745 need remove atom 216752 need remove atom 216753 need remove atom 216755 need remove atom 216763 need remove atom 216795 need remove atom 216797 need remove atom 216804 need remove atom 216805 need remove atom 216812 need remove atom 216813 need remove atom 216820 need remove atom 216821 need remove atom 216823 need remove atom 216831 need remove atom 216863 need remove atom 216865 need remove atom 216872 need remove atom 216873 need remove atom 216880 need remove atom 216881 need remove atom 216888 need remove atom 216889 need remove atom 216891 need remove atom 216899 need remove atom 216931 need remove atom 216933 need remove atom 216940 need remove atom 216941 need remove atom 216948 need remove atom 216949 need remove atom 216956 need remove atom 216957 need remove atom 216959 need remove atom 216967 need remove atom 216999 need remove atom 217001 need remove atom 217008 need remove atom 217009 need remove atom 217016 need remove atom 217017 need remove atom 217024 need remove atom 217025 need remove atom 217027 need remove atom 217035 need remove atom 217067 need remove atom 217069 need remove atom 217076 need remove atom 217077 need remove atom 217084 need remove atom 217085 need remove atom 217092 need remove atom 217093 need remove atom 217095 need remove atom 217103 need remove atom 217135 need remove atom 217137 need remove atom 217144 need remove atom 217145 need remove atom 217152 need remove atom 217153 need remove atom 217160 need remove atom 217161 need remove atom 217163 need remove atom 217171 need remove atom 217203 need remove atom 217205 need remove atom 217212 need remove atom 217213 need remove atom 217220 need remove atom 217221 need remove atom 217228 need remove atom 217229 need remove atom 217231 need remove atom 217239 need remove atom 217271 need remove atom 217273 need remove atom 217280 need remove atom 217281 need remove atom 217288 need remove atom 217289 need remove atom 217296 need remove atom 217297 need remove atom 217299 need remove atom 217307 need remove atom 217339 need remove atom 217341 need remove atom 217348 need remove atom 217349 need remove atom 217356 need remove atom 217357 need remove atom 217364 need remove atom 217365 need remove atom 217367 need remove atom 217375 need remove atom 217407 need remove atom 217409 need remove atom 217416 need remove atom 217417 need remove atom 217424 need remove atom 217425 need remove atom 217432 need remove atom 217433 need remove atom 217435 need remove atom 217443 need remove atom 217475 need remove atom 217477 need remove atom 217484 need remove atom 217485 need remove atom 217492 need remove atom 217493 need remove atom 217500 need remove atom 217501 need remove atom 217503 need remove atom 217511 need remove atom 217543 need remove atom 217545 need remove atom 217552 need remove atom 217553 need remove atom 217560 need remove atom 217561 need remove atom 217568 need remove atom 217569 need remove atom 217571 need remove atom 217579 need remove atom 217611 need remove atom 217613 need remove atom 217620 need remove atom 217621 need remove atom 217628 need remove atom 217629 need remove atom 217636 need remove atom 217637 need remove atom 217639 need remove atom 217647 need remove atom 217679 need remove atom 217681 need remove atom 217688 need remove atom 217689 need remove atom 217696 need remove atom 217697 need remove atom 217704 need remove atom 217705 need remove atom 217707 need remove atom 217715 need remove atom 217747 need remove atom 217749 need remove atom 217756 need remove atom 217757 need remove atom 217764 need remove atom 217765 need remove atom 217772 need remove atom 217773 need remove atom 217775 need remove atom 217783 need remove atom 217815 need remove atom 217817 need remove atom 217824 need remove atom 217825 need remove atom 217832 need remove atom 217833 need remove atom 217840 need remove atom 217841 need remove atom 217843 need remove atom 217851 need remove atom 217883 need remove atom 217885 need remove atom 217892 need remove atom 217893 need remove atom 217900 need remove atom 217901 need remove atom 217908 need remove atom 217909 need remove atom 217911 need remove atom 217919 need remove atom 217951 need remove atom 217953 need remove atom 217960 need remove atom 217961 need remove atom 217968 need remove atom 217969 need remove atom 217976 need remove atom 217977 need remove atom 217979 need remove atom 217987 need remove atom 218019 need remove atom 218021 need remove atom 218028 need remove atom 218029 need remove atom 218036 need remove atom 218037 need remove atom 218044 need remove atom 218045 need remove atom 218047 need remove atom 218055 need remove atom 218087 need remove atom 218089 need remove atom 218096 need remove atom 218097 need remove atom 218104 need remove atom 218105 need remove atom 218112 need remove atom 218113 need remove atom 218115 need remove atom 218123 need remove atom 218155 need remove atom 218157 need remove atom 218164 need remove atom 218165 need remove atom 218172 need remove atom 218173 need remove atom 218180 need remove atom 218181 need remove atom 218183 need remove atom 218191 need remove atom 218223 need remove atom 218225 need remove atom 218232 need remove atom 218233 need remove atom 218240 need remove atom 218241 need remove atom 218248 need remove atom 218249 need remove atom 218251 need remove atom 218259 need remove atom 218291 need remove atom 218293 need remove atom 218300 need remove atom 218301 need remove atom 218308 need remove atom 218309 need remove atom 218316 need remove atom 218317 need remove atom 218319 need remove atom 218327 need remove atom 218359 need remove atom 218361 need remove atom 218368 need remove atom 218369 need remove atom 218376 need remove atom 218377 need remove atom 218384 need remove atom 218385 need remove atom 218387 need remove atom 218395 need remove atom 218427 need remove atom 218429 need remove atom 218436 need remove atom 218437 need remove atom 218444 need remove atom 218445 need remove atom 218452 need remove atom 218453 need remove atom 218455 need remove atom 218463 need remove atom 218495 need remove atom 218497 need remove atom 218504 need remove atom 218505 need remove atom 218512 need remove atom 218513 need remove atom 218520 need remove atom 218521 need remove atom 218523 need remove atom 218531 need remove atom 218563 need remove atom 218565 need remove atom 218572 need remove atom 218573 need remove atom 218580 need remove atom 218581 need remove atom 218588 need remove atom 218589 need remove atom 218591 need remove atom 218599 need remove atom 218631 need remove atom 218633 need remove atom 218640 need remove atom 218641 need remove atom 218648 need remove atom 218649 need remove atom 218656 need remove atom 218657 need remove atom 218659 need remove atom 218667 need remove atom 218699 need remove atom 218701 need remove atom 218708 need remove atom 218709 need remove atom 218716 need remove atom 218717 need remove atom 218724 need remove atom 218725 need remove atom 218727 need remove atom 218735 need remove atom 218767 need remove atom 218769 need remove atom 218776 need remove atom 218777 need remove atom 218784 need remove atom 218785 need remove atom 218792 need remove atom 218793 need remove atom 218795 need remove atom 218803 need remove atom 218835 need remove atom 218837 need remove atom 218844 need remove atom 218845 need remove atom 218852 need remove atom 218853 need remove atom 218860 need remove atom 218861 need remove atom 218863 need remove atom 218871 need remove atom 218903 need remove atom 218905 need remove atom 218912 need remove atom 218913 need remove atom 218920 need remove atom 218921 need remove atom 218928 need remove atom 218929 need remove atom 218931 need remove atom 218939 need remove atom 218971 need remove atom 218973 need remove atom 218980 need remove atom 218981 need remove atom 218988 need remove atom 218989 need remove atom 218996 need remove atom 218997 need remove atom 218999 need remove atom 219007 need remove atom 219039 need remove atom 219041 need remove atom 219048 need remove atom 219049 need remove atom 219056 need remove atom 219057 need remove atom 219064 need remove atom 219065 need remove atom 219067 need remove atom 219075 need remove atom 219107 need remove atom 219109 need remove atom 219116 need remove atom 219117 need remove atom 219124 need remove atom 219125 need remove atom 219132 need remove atom 219133 need remove atom 219135 need remove atom 219143 need remove atom 219175 need remove atom 219177 need remove atom 219184 need remove atom 219185 need remove atom 219192 need remove atom 219193 need remove atom 219200 need remove atom 219201 need remove atom 219203 need remove atom 219211 need remove atom 219243 need remove atom 219245 need remove atom 219252 need remove atom 219253 need remove atom 219260 need remove atom 219261 need remove atom 219268 need remove atom 219269 need remove atom 219271 need remove atom 219279 need remove atom 219311 need remove atom 219313 need remove atom 219320 need remove atom 219321 need remove atom 219328 need remove atom 219329 need remove atom 219336 need remove atom 219337 need remove atom 219339 need remove atom 219347 need remove atom 219379 need remove atom 219381 need remove atom 219388 need remove atom 219389 need remove atom 219396 need remove atom 219397 need remove atom 219404 need remove atom 219405 need remove atom 219407 need remove atom 219415 need remove atom 219447 need remove atom 219449 need remove atom 219456 need remove atom 219457 need remove atom 219464 need remove atom 219465 need remove atom 219472 need remove atom 219473 need remove atom 219475 need remove atom 219483 need remove atom 219515 need remove atom 219517 need remove atom 219524 need remove atom 219525 need remove atom 219532 need remove atom 219533 need remove atom 219540 need remove atom 219541 need remove atom 219543 need remove atom 219551 need remove atom 219583 need remove atom 219585 need remove atom 219592 need remove atom 219593 need remove atom 219600 need remove atom 219601 need remove atom 219608 need remove atom 219609 need remove atom 219611 need remove atom 219619 need remove atom 219651 need remove atom 219653 need remove atom 219660 need remove atom 219661 need remove atom 219668 need remove atom 219669 need remove atom 219676 need remove atom 219677 need remove atom 219679 need remove atom 219687 need remove atom 219719 need remove atom 219721 need remove atom 219728 need remove atom 219729 need remove atom 219736 need remove atom 219737 need remove atom 219744 need remove atom 219745 need remove atom 219747 need remove atom 219755 need remove atom 219787 need remove atom 219789 need remove atom 219796 need remove atom 219797 need remove atom 219804 need remove atom 219805 need remove atom 219812 need remove atom 219813 need remove atom 219815 need remove atom 219823 need remove atom 219855 need remove atom 219857 need remove atom 219864 need remove atom 219865 need remove atom 219872 need remove atom 219873 need remove atom 219880 need remove atom 219881 need remove atom 219883 need remove atom 219891 need remove atom 219923 need remove atom 219925 need remove atom 219932 need remove atom 219933 need remove atom 219940 need remove atom 219941 need remove atom 219948 need remove atom 219949 need remove atom 219951 need remove atom 219959 need remove atom 219991 need remove atom 219993 need remove atom 220000 need remove atom 220001 need remove atom 220008 need remove atom 220009 need remove atom 220016 need remove atom 220017 need remove atom 220019 need remove atom 220027 need remove atom 220059 need remove atom 220061 need remove atom 220068 need remove atom 220069 need remove atom 220076 need remove atom 220077 need remove atom 220084 need remove atom 220085 need remove atom 220087 need remove atom 220095 need remove atom 220127 need remove atom 220129 need remove atom 220136 need remove atom 220137 need remove atom 220144 need remove atom 220145 need remove atom 220152 need remove atom 220153 need remove atom 220155 need remove atom 220163 need remove atom 220195 need remove atom 220197 need remove atom 220204 need remove atom 220205 need remove atom 220212 need remove atom 220213 need remove atom 220220 need remove atom 220221 need remove atom 220223 need remove atom 220231 need remove atom 220263 need remove atom 220265 need remove atom 220272 need remove atom 220273 need remove atom 220280 need remove atom 220281 need remove atom 220288 need remove atom 220289 need remove atom 220291 need remove atom 220299 need remove atom 220331 need remove atom 220333 need remove atom 220348 need remove atom 220349 need remove atom 220367 need remove atom 220399 need remove atom 220401 need remove atom 220416 need remove atom 220417 need remove atom 220435 need remove atom 220467 need remove atom 220469 need remove atom 220484 need remove atom 220485 need remove atom 220503 need remove atom 220535 need remove atom 220537 need remove atom 220552 need remove atom 220553 need remove atom 220571 need remove atom 220603 need remove atom 220605 need remove atom 220620 need remove atom 220621 need remove atom 220639 need remove atom 220671 need remove atom 220673 need remove atom 220688 need remove atom 220689 need remove atom 220707 [I] need removenum=2400 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4516825744e-01 1.7157586200e-01 5.8966383443e-02 dub= -5.7170059680e-01 1.7157955476e-01 -6.0022583874e-02 duc= 5.4516982093e-01 -1.7375390904e-01 5.8966572962e-02 [I] overall tilt ux= -1.1168688542e+00 3.6927599071e-06 -1.1898896732e-01 uy= 1.5634891180e-06 -3.4532977104e-01 1.8951893428e-07 [I] storedr[0]= -1.3739975694e-02 -1.0876015020e-03 -3.7847711351e-04 [I] originally 424320 atoms [I] insert 0 atoms [I] now 424320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 424320 atoms [I] remove 2400 atoms [I] now 421920 atoms [I] NP=421920 n=421920 [I] ASSIGN finalcnfile = dipole_7.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:40:40 2023 CPU time spent: 35.880059 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 = Sat Aug 26 20:57:57 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 87 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=496944 [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) = 0.010504201680672 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0049019607843137 [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= 1.0504201681e-02 0.0000000000e+00 4.9019607843e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=2.563286e+02 pxpb=0.000000e+00 pypb=3.863348e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 221996 need remove atom 221997 need remove atom 222004 need remove atom 222006 need remove atom 222007 need remove atom 222011 need remove atom 222012 need remove atom 222015 need remove atom 222016 need remove atom 222019 need remove atom 222064 need remove atom 222065 need remove atom 222072 need remove atom 222074 need remove atom 222075 need remove atom 222079 need remove atom 222080 need remove atom 222083 need remove atom 222084 need remove atom 222087 need remove atom 222132 need remove atom 222133 need remove atom 222140 need remove atom 222142 need remove atom 222143 need remove atom 222147 need remove atom 222148 need remove atom 222151 need remove atom 222152 need remove atom 222155 need remove atom 222200 need remove atom 222201 need remove atom 222208 need remove atom 222210 need remove atom 222211 need remove atom 222215 need remove atom 222216 need remove atom 222219 need remove atom 222220 need remove atom 222223 need remove atom 222268 need remove atom 222269 need remove atom 222276 need remove atom 222278 need remove atom 222279 need remove atom 222283 need remove atom 222284 need remove atom 222287 need remove atom 222288 need remove atom 222291 need remove atom 222336 need remove atom 222337 need remove atom 222344 need remove atom 222346 need remove atom 222347 need remove atom 222351 need remove atom 222352 need remove atom 222355 need remove atom 222356 need remove atom 222359 need remove atom 222404 need remove atom 222405 need remove atom 222412 need remove atom 222414 need remove atom 222415 need remove atom 222419 need remove atom 222420 need remove atom 222423 need remove atom 222424 need remove atom 222427 need remove atom 222472 need remove atom 222473 need remove atom 222480 need remove atom 222482 need remove atom 222483 need remove atom 222487 need remove atom 222488 need remove atom 222491 need remove atom 222492 need remove atom 222495 need remove atom 222540 need remove atom 222541 need remove atom 222548 need remove atom 222550 need remove atom 222551 need remove atom 222555 need remove atom 222556 need remove atom 222559 need remove atom 222560 need remove atom 222563 need remove atom 222608 need remove atom 222609 need remove atom 222616 need remove atom 222618 need remove atom 222619 need remove atom 222623 need remove atom 222624 need remove atom 222627 need remove atom 222628 need remove atom 222631 need remove atom 222676 need remove atom 222677 need remove atom 222684 need remove atom 222686 need remove atom 222687 need remove atom 222691 need remove atom 222692 need remove atom 222695 need remove atom 222696 need remove atom 222699 need remove atom 222744 need remove atom 222745 need remove atom 222752 need remove atom 222754 need remove atom 222755 need remove atom 222759 need remove atom 222760 need remove atom 222763 need remove atom 222764 need remove atom 222767 need remove atom 222812 need remove atom 222813 need remove atom 222820 need remove atom 222822 need remove atom 222823 need remove atom 222827 need remove atom 222828 need remove atom 222831 need remove atom 222832 need remove atom 222835 need remove atom 222880 need remove atom 222881 need remove atom 222888 need remove atom 222890 need remove atom 222891 need remove atom 222895 need remove atom 222896 need remove atom 222899 need remove atom 222900 need remove atom 222903 need remove atom 222948 need remove atom 222949 need remove atom 222956 need remove atom 222958 need remove atom 222959 need remove atom 222963 need remove atom 222964 need remove atom 222967 need remove atom 222968 need remove atom 222971 need remove atom 223016 need remove atom 223017 need remove atom 223024 need remove atom 223026 need remove atom 223027 need remove atom 223031 need remove atom 223032 need remove atom 223035 need remove atom 223036 need remove atom 223039 need remove atom 223084 need remove atom 223085 need remove atom 223092 need remove atom 223094 need remove atom 223095 need remove atom 223099 need remove atom 223100 need remove atom 223103 need remove atom 223104 need remove atom 223107 need remove atom 223152 need remove atom 223153 need remove atom 223160 need remove atom 223162 need remove atom 223163 need remove atom 223167 need remove atom 223168 need remove atom 223171 need remove atom 223172 need remove atom 223175 need remove atom 223220 need remove atom 223221 need remove atom 223228 need remove atom 223230 need remove atom 223231 need remove atom 223235 need remove atom 223236 need remove atom 223239 need remove atom 223240 need remove atom 223243 need remove atom 223288 need remove atom 223289 need remove atom 223296 need remove atom 223298 need remove atom 223299 need remove atom 223303 need remove atom 223304 need remove atom 223307 need remove atom 223308 need remove atom 223311 need remove atom 223356 need remove atom 223357 need remove atom 223364 need remove atom 223366 need remove atom 223367 need remove atom 223371 need remove atom 223372 need remove atom 223375 need remove atom 223376 need remove atom 223379 need remove atom 223424 need remove atom 223425 need remove atom 223432 need remove atom 223434 need remove atom 223435 need remove atom 223439 need remove atom 223440 need remove atom 223443 need remove atom 223444 need remove atom 223447 need remove atom 223492 need remove atom 223493 need remove atom 223500 need remove atom 223502 need remove atom 223503 need remove atom 223507 need remove atom 223508 need remove atom 223511 need remove atom 223512 need remove atom 223515 need remove atom 223560 need remove atom 223561 need remove atom 223568 need remove atom 223570 need remove atom 223571 need remove atom 223575 need remove atom 223576 need remove atom 223579 need remove atom 223580 need remove atom 223583 need remove atom 223628 need remove atom 223629 need remove atom 223636 need remove atom 223638 need remove atom 223639 need remove atom 223643 need remove atom 223644 need remove atom 223647 need remove atom 223648 need remove atom 223651 need remove atom 223696 need remove atom 223697 need remove atom 223704 need remove atom 223706 need remove atom 223707 need remove atom 223711 need remove atom 223712 need remove atom 223715 need remove atom 223716 need remove atom 223719 need remove atom 223764 need remove atom 223765 need remove atom 223772 need remove atom 223774 need remove atom 223775 need remove atom 223779 need remove atom 223780 need remove atom 223783 need remove atom 223784 need remove atom 223787 need remove atom 223832 need remove atom 223833 need remove atom 223840 need remove atom 223842 need remove atom 223843 need remove atom 223847 need remove atom 223848 need remove atom 223851 need remove atom 223852 need remove atom 223855 need remove atom 223900 need remove atom 223901 need remove atom 223908 need remove atom 223910 need remove atom 223911 need remove atom 223915 need remove atom 223916 need remove atom 223919 need remove atom 223920 need remove atom 223923 need remove atom 223968 need remove atom 223969 need remove atom 223976 need remove atom 223978 need remove atom 223979 need remove atom 223983 need remove atom 223984 need remove atom 223987 need remove atom 223988 need remove atom 223991 need remove atom 224036 need remove atom 224037 need remove atom 224044 need remove atom 224046 need remove atom 224047 need remove atom 224051 need remove atom 224052 need remove atom 224055 need remove atom 224056 need remove atom 224059 need remove atom 224104 need remove atom 224105 need remove atom 224112 need remove atom 224114 need remove atom 224115 need remove atom 224119 need remove atom 224120 need remove atom 224123 need remove atom 224124 need remove atom 224127 need remove atom 224172 need remove atom 224173 need remove atom 224180 need remove atom 224182 need remove atom 224183 need remove atom 224187 need remove atom 224188 need remove atom 224191 need remove atom 224192 need remove atom 224195 need remove atom 224240 need remove atom 224241 need remove atom 224248 need remove atom 224250 need remove atom 224251 need remove atom 224255 need remove atom 224256 need remove atom 224259 need remove atom 224260 need remove atom 224263 need remove atom 224308 need remove atom 224309 need remove atom 224316 need remove atom 224318 need remove atom 224319 need remove atom 224323 need remove atom 224324 need remove atom 224327 need remove atom 224328 need remove atom 224331 need remove atom 224376 need remove atom 224377 need remove atom 224384 need remove atom 224386 need remove atom 224387 need remove atom 224391 need remove atom 224392 need remove atom 224395 need remove atom 224396 need remove atom 224399 need remove atom 224444 need remove atom 224445 need remove atom 224452 need remove atom 224454 need remove atom 224455 need remove atom 224459 need remove atom 224460 need remove atom 224463 need remove atom 224464 need remove atom 224467 need remove atom 224512 need remove atom 224513 need remove atom 224520 need remove atom 224522 need remove atom 224523 need remove atom 224527 need remove atom 224528 need remove atom 224531 need remove atom 224532 need remove atom 224535 need remove atom 224580 need remove atom 224581 need remove atom 224588 need remove atom 224590 need remove atom 224591 need remove atom 224595 need remove atom 224596 need remove atom 224599 need remove atom 224600 need remove atom 224603 need remove atom 224648 need remove atom 224649 need remove atom 224656 need remove atom 224658 need remove atom 224659 need remove atom 224663 need remove atom 224664 need remove atom 224667 need remove atom 224668 need remove atom 224671 need remove atom 224716 need remove atom 224717 need remove atom 224724 need remove atom 224726 need remove atom 224727 need remove atom 224731 need remove atom 224732 need remove atom 224735 need remove atom 224736 need remove atom 224739 need remove atom 224784 need remove atom 224785 need remove atom 224792 need remove atom 224794 need remove atom 224795 need remove atom 224799 need remove atom 224800 need remove atom 224803 need remove atom 224804 need remove atom 224807 need remove atom 224852 need remove atom 224853 need remove atom 224860 need remove atom 224862 need remove atom 224863 need remove atom 224867 need remove atom 224868 need remove atom 224871 need remove atom 224872 need remove atom 224875 need remove atom 224920 need remove atom 224921 need remove atom 224928 need remove atom 224930 need remove atom 224931 need remove atom 224935 need remove atom 224936 need remove atom 224939 need remove atom 224940 need remove atom 224943 need remove atom 224988 need remove atom 224989 need remove atom 224996 need remove atom 224998 need remove atom 224999 need remove atom 225003 need remove atom 225004 need remove atom 225007 need remove atom 225008 need remove atom 225011 need remove atom 225056 need remove atom 225057 need remove atom 225064 need remove atom 225066 need remove atom 225067 need remove atom 225071 need remove atom 225072 need remove atom 225075 need remove atom 225076 need remove atom 225079 need remove atom 225124 need remove atom 225125 need remove atom 225132 need remove atom 225134 need remove atom 225135 need remove atom 225139 need remove atom 225140 need remove atom 225143 need remove atom 225144 need remove atom 225147 need remove atom 225192 need remove atom 225193 need remove atom 225200 need remove atom 225202 need remove atom 225203 need remove atom 225207 need remove atom 225208 need remove atom 225211 need remove atom 225212 need remove atom 225215 need remove atom 225260 need remove atom 225261 need remove atom 225268 need remove atom 225270 need remove atom 225271 need remove atom 225275 need remove atom 225276 need remove atom 225279 need remove atom 225280 need remove atom 225283 need remove atom 225328 need remove atom 225329 need remove atom 225336 need remove atom 225338 need remove atom 225339 need remove atom 225343 need remove atom 225344 need remove atom 225347 need remove atom 225348 need remove atom 225351 need remove atom 225396 need remove atom 225397 need remove atom 225404 need remove atom 225406 need remove atom 225407 need remove atom 225411 need remove atom 225412 need remove atom 225415 need remove atom 225416 need remove atom 225419 need remove atom 225464 need remove atom 225465 need remove atom 225472 need remove atom 225474 need remove atom 225475 need remove atom 225479 need remove atom 225480 need remove atom 225483 need remove atom 225484 need remove atom 225487 need remove atom 225532 need remove atom 225533 need remove atom 225540 need remove atom 225542 need remove atom 225543 need remove atom 225547 need remove atom 225548 need remove atom 225551 need remove atom 225552 need remove atom 225555 need remove atom 225600 need remove atom 225601 need remove atom 225608 need remove atom 225610 need remove atom 225611 need remove atom 225615 need remove atom 225616 need remove atom 225619 need remove atom 225620 need remove atom 225623 need remove atom 225668 need remove atom 225669 need remove atom 225676 need remove atom 225678 need remove atom 225679 need remove atom 225683 need remove atom 225684 need remove atom 225687 need remove atom 225688 need remove atom 225691 need remove atom 225736 need remove atom 225737 need remove atom 225744 need remove atom 225746 need remove atom 225747 need remove atom 225751 need remove atom 225752 need remove atom 225755 need remove atom 225756 need remove atom 225759 need remove atom 225804 need remove atom 225805 need remove atom 225812 need remove atom 225814 need remove atom 225815 need remove atom 225819 need remove atom 225820 need remove atom 225823 need remove atom 225824 need remove atom 225827 need remove atom 225872 need remove atom 225873 need remove atom 225880 need remove atom 225882 need remove atom 225883 need remove atom 225887 need remove atom 225888 need remove atom 225891 need remove atom 225892 need remove atom 225895 need remove atom 225940 need remove atom 225941 need remove atom 225948 need remove atom 225950 need remove atom 225951 need remove atom 225955 need remove atom 225956 need remove atom 225959 need remove atom 225960 need remove atom 225963 need remove atom 226008 need remove atom 226009 need remove atom 226016 need remove atom 226018 need remove atom 226019 need remove atom 226023 need remove atom 226024 need remove atom 226027 need remove atom 226028 need remove atom 226031 need remove atom 226076 need remove atom 226077 need remove atom 226084 need remove atom 226086 need remove atom 226087 need remove atom 226091 need remove atom 226092 need remove atom 226095 need remove atom 226096 need remove atom 226099 need remove atom 226144 need remove atom 226145 need remove atom 226152 need remove atom 226154 need remove atom 226155 need remove atom 226159 need remove atom 226160 need remove atom 226163 need remove atom 226164 need remove atom 226167 need remove atom 226212 need remove atom 226213 need remove atom 226220 need remove atom 226222 need remove atom 226223 need remove atom 226227 need remove atom 226228 need remove atom 226231 need remove atom 226232 need remove atom 226235 need remove atom 226280 need remove atom 226281 need remove atom 226288 need remove atom 226290 need remove atom 226291 need remove atom 226295 need remove atom 226296 need remove atom 226299 need remove atom 226300 need remove atom 226303 need remove atom 226348 need remove atom 226349 need remove atom 226356 need remove atom 226358 need remove atom 226359 need remove atom 226363 need remove atom 226364 need remove atom 226367 need remove atom 226368 need remove atom 226371 need remove atom 226416 need remove atom 226417 need remove atom 226424 need remove atom 226426 need remove atom 226427 need remove atom 226431 need remove atom 226432 need remove atom 226435 need remove atom 226436 need remove atom 226439 need remove atom 226484 need remove atom 226485 need remove atom 226492 need remove atom 226494 need remove atom 226495 need remove atom 226499 need remove atom 226500 need remove atom 226503 need remove atom 226504 need remove atom 226507 need remove atom 226552 need remove atom 226553 need remove atom 226560 need remove atom 226562 need remove atom 226563 need remove atom 226567 need remove atom 226568 need remove atom 226571 need remove atom 226572 need remove atom 226575 need remove atom 226620 need remove atom 226621 need remove atom 226628 need remove atom 226630 need remove atom 226631 need remove atom 226635 need remove atom 226636 need remove atom 226639 need remove atom 226640 need remove atom 226643 need remove atom 226688 need remove atom 226689 need remove atom 226696 need remove atom 226698 need remove atom 226699 need remove atom 226703 need remove atom 226704 need remove atom 226707 need remove atom 226708 need remove atom 226711 need remove atom 226756 need remove atom 226757 need remove atom 226764 need remove atom 226766 need remove atom 226767 need remove atom 226771 need remove atom 226772 need remove atom 226775 need remove atom 226776 need remove atom 226779 need remove atom 226824 need remove atom 226825 need remove atom 226832 need remove atom 226834 need remove atom 226835 need remove atom 226839 need remove atom 226840 need remove atom 226843 need remove atom 226844 need remove atom 226847 need remove atom 226892 need remove atom 226893 need remove atom 226900 need remove atom 226902 need remove atom 226903 need remove atom 226907 need remove atom 226908 need remove atom 226911 need remove atom 226912 need remove atom 226915 need remove atom 226960 need remove atom 226961 need remove atom 226968 need remove atom 226970 need remove atom 226971 need remove atom 226975 need remove atom 226976 need remove atom 226979 need remove atom 226980 need remove atom 226983 need remove atom 227028 need remove atom 227029 need remove atom 227036 need remove atom 227038 need remove atom 227039 need remove atom 227043 need remove atom 227044 need remove atom 227047 need remove atom 227048 need remove atom 227051 need remove atom 227096 need remove atom 227097 need remove atom 227104 need remove atom 227106 need remove atom 227107 need remove atom 227111 need remove atom 227112 need remove atom 227115 need remove atom 227116 need remove atom 227119 need remove atom 227164 need remove atom 227165 need remove atom 227172 need remove atom 227174 need remove atom 227175 need remove atom 227179 need remove atom 227180 need remove atom 227183 need remove atom 227184 need remove atom 227187 need remove atom 227232 need remove atom 227233 need remove atom 227240 need remove atom 227242 need remove atom 227243 need remove atom 227247 need remove atom 227248 need remove atom 227251 need remove atom 227252 need remove atom 227255 need remove atom 227300 need remove atom 227301 need remove atom 227308 need remove atom 227310 need remove atom 227311 need remove atom 227315 need remove atom 227316 need remove atom 227319 need remove atom 227320 need remove atom 227323 need remove atom 227368 need remove atom 227369 need remove atom 227376 need remove atom 227378 need remove atom 227379 need remove atom 227383 need remove atom 227384 need remove atom 227387 need remove atom 227388 need remove atom 227391 need remove atom 227436 need remove atom 227437 need remove atom 227444 need remove atom 227446 need remove atom 227447 need remove atom 227451 need remove atom 227452 need remove atom 227455 need remove atom 227456 need remove atom 227459 need remove atom 227504 need remove atom 227505 need remove atom 227512 need remove atom 227514 need remove atom 227515 need remove atom 227519 need remove atom 227520 need remove atom 227523 need remove atom 227524 need remove atom 227527 need remove atom 227572 need remove atom 227573 need remove atom 227580 need remove atom 227582 need remove atom 227583 need remove atom 227587 need remove atom 227588 need remove atom 227591 need remove atom 227592 need remove atom 227595 need remove atom 227640 need remove atom 227641 need remove atom 227648 need remove atom 227650 need remove atom 227651 need remove atom 227655 need remove atom 227656 need remove atom 227659 need remove atom 227660 need remove atom 227663 need remove atom 227708 need remove atom 227709 need remove atom 227716 need remove atom 227718 need remove atom 227719 need remove atom 227723 need remove atom 227724 need remove atom 227727 need remove atom 227728 need remove atom 227731 need remove atom 227776 need remove atom 227777 need remove atom 227784 need remove atom 227786 need remove atom 227787 need remove atom 227791 need remove atom 227792 need remove atom 227795 need remove atom 227796 need remove atom 227799 need remove atom 227844 need remove atom 227845 need remove atom 227852 need remove atom 227854 need remove atom 227855 need remove atom 227859 need remove atom 227860 need remove atom 227863 need remove atom 227864 need remove atom 227867 need remove atom 227912 need remove atom 227913 need remove atom 227920 need remove atom 227922 need remove atom 227923 need remove atom 227927 need remove atom 227928 need remove atom 227931 need remove atom 227932 need remove atom 227935 need remove atom 227980 need remove atom 227981 need remove atom 227988 need remove atom 227990 need remove atom 227991 need remove atom 227995 need remove atom 227996 need remove atom 227999 need remove atom 228000 need remove atom 228003 need remove atom 228048 need remove atom 228049 need remove atom 228056 need remove atom 228058 need remove atom 228059 need remove atom 228063 need remove atom 228064 need remove atom 228067 need remove atom 228068 need remove atom 228071 need remove atom 228116 need remove atom 228117 need remove atom 228124 need remove atom 228126 need remove atom 228127 need remove atom 228131 need remove atom 228132 need remove atom 228135 need remove atom 228136 need remove atom 228139 need remove atom 228184 need remove atom 228185 need remove atom 228192 need remove atom 228194 need remove atom 228195 need remove atom 228199 need remove atom 228200 need remove atom 228203 need remove atom 228204 need remove atom 228207 need remove atom 228252 need remove atom 228253 need remove atom 228260 need remove atom 228262 need remove atom 228263 need remove atom 228267 need remove atom 228268 need remove atom 228271 need remove atom 228272 need remove atom 228275 need remove atom 228320 need remove atom 228321 need remove atom 228328 need remove atom 228330 need remove atom 228331 need remove atom 228335 need remove atom 228336 need remove atom 228339 need remove atom 228340 need remove atom 228343 need remove atom 228388 need remove atom 228389 need remove atom 228396 need remove atom 228398 need remove atom 228399 need remove atom 228403 need remove atom 228404 need remove atom 228407 need remove atom 228408 need remove atom 228411 need remove atom 228456 need remove atom 228457 need remove atom 228464 need remove atom 228466 need remove atom 228467 need remove atom 228471 need remove atom 228472 need remove atom 228475 need remove atom 228476 need remove atom 228479 need remove atom 228524 need remove atom 228525 need remove atom 228532 need remove atom 228534 need remove atom 228535 need remove atom 228539 need remove atom 228540 need remove atom 228543 need remove atom 228544 need remove atom 228547 need remove atom 228592 need remove atom 228593 need remove atom 228600 need remove atom 228602 need remove atom 228603 need remove atom 228607 need remove atom 228608 need remove atom 228611 need remove atom 228612 need remove atom 228615 need remove atom 228660 need remove atom 228661 need remove atom 228668 need remove atom 228670 need remove atom 228671 need remove atom 228675 need remove atom 228676 need remove atom 228679 need remove atom 228680 need remove atom 228683 need remove atom 228728 need remove atom 228729 need remove atom 228736 need remove atom 228738 need remove atom 228739 need remove atom 228743 need remove atom 228744 need remove atom 228747 need remove atom 228748 need remove atom 228751 need remove atom 228796 need remove atom 228797 need remove atom 228804 need remove atom 228806 need remove atom 228807 need remove atom 228811 need remove atom 228812 need remove atom 228815 need remove atom 228816 need remove atom 228819 need remove atom 228864 need remove atom 228865 need remove atom 228872 need remove atom 228874 need remove atom 228875 need remove atom 228879 need remove atom 228880 need remove atom 228883 need remove atom 228884 need remove atom 228887 need remove atom 228932 need remove atom 228933 need remove atom 228940 need remove atom 228942 need remove atom 228943 need remove atom 228947 need remove atom 228948 need remove atom 228951 need remove atom 228952 need remove atom 228955 need remove atom 229000 need remove atom 229001 need remove atom 229008 need remove atom 229010 need remove atom 229011 need remove atom 229015 need remove atom 229016 need remove atom 229019 need remove atom 229020 need remove atom 229023 need remove atom 229068 need remove atom 229069 need remove atom 229076 need remove atom 229078 need remove atom 229079 need remove atom 229083 need remove atom 229084 need remove atom 229087 need remove atom 229088 need remove atom 229091 need remove atom 229136 need remove atom 229137 need remove atom 229144 need remove atom 229146 need remove atom 229147 need remove atom 229151 need remove atom 229152 need remove atom 229155 need remove atom 229156 need remove atom 229159 need remove atom 229204 need remove atom 229205 need remove atom 229212 need remove atom 229214 need remove atom 229215 need remove atom 229219 need remove atom 229220 need remove atom 229223 need remove atom 229224 need remove atom 229227 need remove atom 229272 need remove atom 229273 need remove atom 229280 need remove atom 229282 need remove atom 229283 need remove atom 229287 need remove atom 229288 need remove atom 229291 need remove atom 229292 need remove atom 229295 need remove atom 229340 need remove atom 229341 need remove atom 229348 need remove atom 229350 need remove atom 229351 need remove atom 229355 need remove atom 229356 need remove atom 229359 need remove atom 229360 need remove atom 229363 need remove atom 229408 need remove atom 229409 need remove atom 229416 need remove atom 229418 need remove atom 229419 need remove atom 229423 need remove atom 229424 need remove atom 229427 need remove atom 229428 need remove atom 229431 need remove atom 229476 need remove atom 229477 need remove atom 229484 need remove atom 229486 need remove atom 229487 need remove atom 229491 need remove atom 229492 need remove atom 229495 need remove atom 229496 need remove atom 229499 need remove atom 229544 need remove atom 229545 need remove atom 229552 need remove atom 229554 need remove atom 229555 need remove atom 229559 need remove atom 229560 need remove atom 229563 need remove atom 229564 need remove atom 229567 need remove atom 229612 need remove atom 229613 need remove atom 229620 need remove atom 229622 need remove atom 229623 need remove atom 229627 need remove atom 229628 need remove atom 229631 need remove atom 229632 need remove atom 229635 need remove atom 229680 need remove atom 229681 need remove atom 229688 need remove atom 229690 need remove atom 229691 need remove atom 229695 need remove atom 229696 need remove atom 229699 need remove atom 229700 need remove atom 229703 need remove atom 229748 need remove atom 229749 need remove atom 229756 need remove atom 229758 need remove atom 229759 need remove atom 229763 need remove atom 229764 need remove atom 229767 need remove atom 229768 need remove atom 229771 need remove atom 229816 need remove atom 229817 need remove atom 229824 need remove atom 229826 need remove atom 229827 need remove atom 229831 need remove atom 229832 need remove atom 229835 need remove atom 229836 need remove atom 229839 need remove atom 229884 need remove atom 229885 need remove atom 229892 need remove atom 229894 need remove atom 229895 need remove atom 229899 need remove atom 229900 need remove atom 229903 need remove atom 229904 need remove atom 229907 need remove atom 229952 need remove atom 229953 need remove atom 229960 need remove atom 229962 need remove atom 229963 need remove atom 229967 need remove atom 229968 need remove atom 229971 need remove atom 229972 need remove atom 229975 need remove atom 230020 need remove atom 230021 need remove atom 230028 need remove atom 230030 need remove atom 230031 need remove atom 230035 need remove atom 230036 need remove atom 230039 need remove atom 230040 need remove atom 230043 need remove atom 230088 need remove atom 230089 need remove atom 230096 need remove atom 230098 need remove atom 230099 need remove atom 230103 need remove atom 230104 need remove atom 230107 need remove atom 230108 need remove atom 230111 need remove atom 230156 need remove atom 230157 need remove atom 230164 need remove atom 230166 need remove atom 230167 need remove atom 230171 need remove atom 230172 need remove atom 230175 need remove atom 230176 need remove atom 230179 need remove atom 230224 need remove atom 230225 need remove atom 230232 need remove atom 230234 need remove atom 230235 need remove atom 230239 need remove atom 230240 need remove atom 230243 need remove atom 230244 need remove atom 230247 need remove atom 230292 need remove atom 230293 need remove atom 230300 need remove atom 230302 need remove atom 230303 need remove atom 230307 need remove atom 230308 need remove atom 230311 need remove atom 230312 need remove atom 230315 need remove atom 230360 need remove atom 230361 need remove atom 230368 need remove atom 230370 need remove atom 230371 need remove atom 230375 need remove atom 230376 need remove atom 230379 need remove atom 230380 need remove atom 230383 need remove atom 230428 need remove atom 230429 need remove atom 230436 need remove atom 230438 need remove atom 230439 need remove atom 230443 need remove atom 230444 need remove atom 230447 need remove atom 230448 need remove atom 230451 need remove atom 230496 need remove atom 230497 need remove atom 230504 need remove atom 230506 need remove atom 230507 need remove atom 230511 need remove atom 230512 need remove atom 230515 need remove atom 230516 need remove atom 230519 need remove atom 230564 need remove atom 230565 need remove atom 230572 need remove atom 230574 need remove atom 230575 need remove atom 230579 need remove atom 230580 need remove atom 230583 need remove atom 230584 need remove atom 230587 need remove atom 230632 need remove atom 230633 need remove atom 230640 need remove atom 230642 need remove atom 230643 need remove atom 230647 need remove atom 230648 need remove atom 230651 need remove atom 230652 need remove atom 230655 need remove atom 230700 need remove atom 230701 need remove atom 230708 need remove atom 230710 need remove atom 230711 need remove atom 230715 need remove atom 230716 need remove atom 230719 need remove atom 230720 need remove atom 230723 need remove atom 230768 need remove atom 230769 need remove atom 230776 need remove atom 230778 need remove atom 230779 need remove atom 230783 need remove atom 230784 need remove atom 230787 need remove atom 230788 need remove atom 230791 need remove atom 230836 need remove atom 230837 need remove atom 230844 need remove atom 230846 need remove atom 230847 need remove atom 230851 need remove atom 230852 need remove atom 230855 need remove atom 230856 need remove atom 230859 need remove atom 230904 need remove atom 230905 need remove atom 230912 need remove atom 230914 need remove atom 230915 need remove atom 230919 need remove atom 230920 need remove atom 230923 need remove atom 230924 need remove atom 230927 need remove atom 230972 need remove atom 230973 need remove atom 230980 need remove atom 230982 need remove atom 230983 need remove atom 230987 need remove atom 230988 need remove atom 230991 need remove atom 230992 need remove atom 230995 need remove atom 231040 need remove atom 231041 need remove atom 231048 need remove atom 231050 need remove atom 231051 need remove atom 231055 need remove atom 231056 need remove atom 231059 need remove atom 231060 need remove atom 231063 need remove atom 231108 need remove atom 231109 need remove atom 231116 need remove atom 231118 need remove atom 231119 need remove atom 231123 need remove atom 231124 need remove atom 231127 need remove atom 231128 need remove atom 231131 need remove atom 231176 need remove atom 231177 need remove atom 231184 need remove atom 231186 need remove atom 231187 need remove atom 231191 need remove atom 231192 need remove atom 231195 need remove atom 231196 need remove atom 231199 need remove atom 231244 need remove atom 231245 need remove atom 231252 need remove atom 231254 need remove atom 231255 need remove atom 231259 need remove atom 231260 need remove atom 231263 need remove atom 231264 need remove atom 231267 need remove atom 231312 need remove atom 231313 need remove atom 231320 need remove atom 231322 need remove atom 231323 need remove atom 231327 need remove atom 231328 need remove atom 231331 need remove atom 231332 need remove atom 231335 need remove atom 231380 need remove atom 231381 need remove atom 231388 need remove atom 231390 need remove atom 231391 need remove atom 231395 need remove atom 231396 need remove atom 231399 need remove atom 231400 need remove atom 231403 need remove atom 231448 need remove atom 231449 need remove atom 231456 need remove atom 231458 need remove atom 231459 need remove atom 231463 need remove atom 231464 need remove atom 231467 need remove atom 231468 need remove atom 231471 need remove atom 231516 need remove atom 231517 need remove atom 231524 need remove atom 231526 need remove atom 231527 need remove atom 231531 need remove atom 231532 need remove atom 231535 need remove atom 231536 need remove atom 231539 need remove atom 231584 need remove atom 231585 need remove atom 231592 need remove atom 231594 need remove atom 231595 need remove atom 231599 need remove atom 231600 need remove atom 231603 need remove atom 231604 need remove atom 231607 need remove atom 231652 need remove atom 231653 need remove atom 231660 need remove atom 231662 need remove atom 231663 need remove atom 231667 need remove atom 231668 need remove atom 231671 need remove atom 231672 need remove atom 231675 need remove atom 231720 need remove atom 231721 need remove atom 231728 need remove atom 231730 need remove atom 231731 need remove atom 231735 need remove atom 231736 need remove atom 231739 need remove atom 231740 need remove atom 231743 need remove atom 231788 need remove atom 231789 need remove atom 231796 need remove atom 231798 need remove atom 231799 need remove atom 231803 need remove atom 231804 need remove atom 231807 need remove atom 231808 need remove atom 231811 need remove atom 231856 need remove atom 231857 need remove atom 231864 need remove atom 231866 need remove atom 231867 need remove atom 231871 need remove atom 231872 need remove atom 231875 need remove atom 231876 need remove atom 231879 need remove atom 231924 need remove atom 231925 need remove atom 231932 need remove atom 231934 need remove atom 231935 need remove atom 231939 need remove atom 231940 need remove atom 231943 need remove atom 231944 need remove atom 231947 need remove atom 231992 need remove atom 231993 need remove atom 232000 need remove atom 232002 need remove atom 232003 need remove atom 232007 need remove atom 232008 need remove atom 232011 need remove atom 232012 need remove atom 232015 need remove atom 232060 need remove atom 232061 need remove atom 232068 need remove atom 232070 need remove atom 232071 need remove atom 232075 need remove atom 232076 need remove atom 232079 need remove atom 232080 need remove atom 232083 need remove atom 232128 need remove atom 232129 need remove atom 232136 need remove atom 232138 need remove atom 232139 need remove atom 232143 need remove atom 232144 need remove atom 232147 need remove atom 232148 need remove atom 232151 need remove atom 232196 need remove atom 232197 need remove atom 232204 need remove atom 232206 need remove atom 232207 need remove atom 232211 need remove atom 232212 need remove atom 232215 need remove atom 232216 need remove atom 232219 need remove atom 232264 need remove atom 232265 need remove atom 232272 need remove atom 232274 need remove atom 232275 need remove atom 232279 need remove atom 232280 need remove atom 232283 need remove atom 232284 need remove atom 232287 need remove atom 232332 need remove atom 232333 need remove atom 232340 need remove atom 232342 need remove atom 232343 need remove atom 232347 need remove atom 232348 need remove atom 232351 need remove atom 232352 need remove atom 232355 need remove atom 232400 need remove atom 232401 need remove atom 232408 need remove atom 232410 need remove atom 232411 need remove atom 232415 need remove atom 232416 need remove atom 232419 need remove atom 232420 need remove atom 232423 need remove atom 232468 need remove atom 232469 need remove atom 232476 need remove atom 232478 need remove atom 232479 need remove atom 232483 need remove atom 232484 need remove atom 232487 need remove atom 232488 need remove atom 232491 need remove atom 232536 need remove atom 232537 need remove atom 232544 need remove atom 232546 need remove atom 232547 need remove atom 232551 need remove atom 232552 need remove atom 232555 need remove atom 232556 need remove atom 232559 need remove atom 232604 need remove atom 232605 need remove atom 232612 need remove atom 232614 need remove atom 232615 need remove atom 232619 need remove atom 232620 need remove atom 232623 need remove atom 232624 need remove atom 232627 need remove atom 232672 need remove atom 232673 need remove atom 232680 need remove atom 232682 need remove atom 232683 need remove atom 232687 need remove atom 232688 need remove atom 232691 need remove atom 232692 need remove atom 232695 need remove atom 232740 need remove atom 232741 need remove atom 232748 need remove atom 232750 need remove atom 232751 need remove atom 232755 need remove atom 232756 need remove atom 232759 need remove atom 232760 need remove atom 232763 need remove atom 232808 need remove atom 232809 need remove atom 232816 need remove atom 232818 need remove atom 232819 need remove atom 232823 need remove atom 232824 need remove atom 232827 need remove atom 232828 need remove atom 232831 need remove atom 232876 need remove atom 232877 need remove atom 232884 need remove atom 232886 need remove atom 232887 need remove atom 232891 need remove atom 232892 need remove atom 232895 need remove atom 232896 need remove atom 232899 need remove atom 232944 need remove atom 232945 need remove atom 232952 need remove atom 232954 need remove atom 232955 need remove atom 232959 need remove atom 232960 need remove atom 232963 need remove atom 232964 need remove atom 232967 need remove atom 233012 need remove atom 233013 need remove atom 233020 need remove atom 233022 need remove atom 233023 need remove atom 233027 need remove atom 233028 need remove atom 233031 need remove atom 233032 need remove atom 233035 need remove atom 233080 need remove atom 233081 need remove atom 233088 need remove atom 233090 need remove atom 233091 need remove atom 233095 need remove atom 233096 need remove atom 233099 need remove atom 233100 need remove atom 233103 need remove atom 233148 need remove atom 233149 need remove atom 233156 need remove atom 233158 need remove atom 233159 need remove atom 233163 need remove atom 233164 need remove atom 233167 need remove atom 233168 need remove atom 233171 need remove atom 233216 need remove atom 233217 need remove atom 233224 need remove atom 233226 need remove atom 233227 need remove atom 233231 need remove atom 233232 need remove atom 233235 need remove atom 233236 need remove atom 233239 need remove atom 233284 need remove atom 233285 need remove atom 233292 need remove atom 233294 need remove atom 233295 need remove atom 233299 need remove atom 233300 need remove atom 233303 need remove atom 233304 need remove atom 233307 need remove atom 233352 need remove atom 233353 need remove atom 233360 need remove atom 233362 need remove atom 233363 need remove atom 233367 need remove atom 233368 need remove atom 233371 need remove atom 233372 need remove atom 233375 need remove atom 233420 need remove atom 233421 need remove atom 233428 need remove atom 233430 need remove atom 233431 need remove atom 233435 need remove atom 233436 need remove atom 233439 need remove atom 233440 need remove atom 233443 need remove atom 233488 need remove atom 233489 need remove atom 233496 need remove atom 233498 need remove atom 233499 need remove atom 233503 need remove atom 233504 need remove atom 233507 need remove atom 233508 need remove atom 233511 need remove atom 233556 need remove atom 233557 need remove atom 233564 need remove atom 233566 need remove atom 233567 need remove atom 233571 need remove atom 233572 need remove atom 233575 need remove atom 233576 need remove atom 233579 need remove atom 233624 need remove atom 233625 need remove atom 233632 need remove atom 233634 need remove atom 233635 need remove atom 233639 need remove atom 233640 need remove atom 233643 need remove atom 233644 need remove atom 233647 need remove atom 233692 need remove atom 233693 need remove atom 233700 need remove atom 233702 need remove atom 233703 need remove atom 233707 need remove atom 233708 need remove atom 233711 need remove atom 233712 need remove atom 233715 need remove atom 233760 need remove atom 233761 need remove atom 233768 need remove atom 233770 need remove atom 233771 need remove atom 233775 need remove atom 233776 need remove atom 233779 need remove atom 233780 need remove atom 233783 need remove atom 233828 need remove atom 233829 need remove atom 233836 need remove atom 233838 need remove atom 233839 need remove atom 233843 need remove atom 233844 need remove atom 233847 need remove atom 233848 need remove atom 233851 need remove atom 233896 need remove atom 233897 need remove atom 233904 need remove atom 233906 need remove atom 233907 need remove atom 233911 need remove atom 233912 need remove atom 233915 need remove atom 233916 need remove atom 233919 need remove atom 233964 need remove atom 233965 need remove atom 233972 need remove atom 233974 need remove atom 233975 need remove atom 233979 need remove atom 233980 need remove atom 233983 need remove atom 233984 need remove atom 233987 need remove atom 234032 need remove atom 234033 need remove atom 234040 need remove atom 234042 need remove atom 234043 need remove atom 234047 need remove atom 234048 need remove atom 234051 need remove atom 234052 need remove atom 234055 need remove atom 234100 need remove atom 234101 need remove atom 234108 need remove atom 234110 need remove atom 234111 need remove atom 234115 need remove atom 234116 need remove atom 234119 need remove atom 234120 need remove atom 234123 need remove atom 234168 need remove atom 234169 need remove atom 234176 need remove atom 234178 need remove atom 234179 need remove atom 234183 need remove atom 234184 need remove atom 234187 need remove atom 234188 need remove atom 234191 need remove atom 234236 need remove atom 234237 need remove atom 234244 need remove atom 234246 need remove atom 234247 need remove atom 234251 need remove atom 234252 need remove atom 234255 need remove atom 234256 need remove atom 234259 need remove atom 234304 need remove atom 234305 need remove atom 234312 need remove atom 234314 need remove atom 234315 need remove atom 234319 need remove atom 234320 need remove atom 234323 need remove atom 234324 need remove atom 234327 need remove atom 234372 need remove atom 234373 need remove atom 234380 need remove atom 234382 need remove atom 234383 need remove atom 234387 need remove atom 234388 need remove atom 234391 need remove atom 234392 need remove atom 234395 need remove atom 234440 need remove atom 234441 need remove atom 234448 need remove atom 234450 need remove atom 234451 need remove atom 234455 need remove atom 234456 need remove atom 234459 need remove atom 234460 need remove atom 234463 need remove atom 234508 need remove atom 234509 need remove atom 234516 need remove atom 234518 need remove atom 234519 need remove atom 234523 need remove atom 234524 need remove atom 234527 need remove atom 234528 need remove atom 234531 need remove atom 234576 need remove atom 234577 need remove atom 234584 need remove atom 234586 need remove atom 234587 need remove atom 234591 need remove atom 234592 need remove atom 234595 need remove atom 234596 need remove atom 234599 need remove atom 234644 need remove atom 234645 need remove atom 234652 need remove atom 234654 need remove atom 234655 need remove atom 234659 need remove atom 234660 need remove atom 234663 need remove atom 234664 need remove atom 234667 need remove atom 234712 need remove atom 234713 need remove atom 234720 need remove atom 234722 need remove atom 234723 need remove atom 234727 need remove atom 234728 need remove atom 234731 need remove atom 234732 need remove atom 234735 need remove atom 234780 need remove atom 234781 need remove atom 234788 need remove atom 234790 need remove atom 234791 need remove atom 234795 need remove atom 234796 need remove atom 234799 need remove atom 234800 need remove atom 234803 need remove atom 234848 need remove atom 234849 need remove atom 234856 need remove atom 234858 need remove atom 234859 need remove atom 234863 need remove atom 234864 need remove atom 234867 need remove atom 234868 need remove atom 234871 need remove atom 234916 need remove atom 234917 need remove atom 234924 need remove atom 234926 need remove atom 234927 need remove atom 234931 need remove atom 234932 need remove atom 234935 need remove atom 234936 need remove atom 234939 need remove atom 234984 need remove atom 234985 need remove atom 234992 need remove atom 234994 need remove atom 234995 need remove atom 234999 need remove atom 235000 need remove atom 235003 need remove atom 235004 need remove atom 235007 need remove atom 235052 need remove atom 235053 need remove atom 235060 need remove atom 235062 need remove atom 235063 need remove atom 235067 need remove atom 235068 need remove atom 235071 need remove atom 235072 need remove atom 235075 need remove atom 235120 need remove atom 235121 need remove atom 235128 need remove atom 235130 need remove atom 235131 need remove atom 235135 need remove atom 235136 need remove atom 235139 need remove atom 235140 need remove atom 235143 need remove atom 235188 need remove atom 235189 need remove atom 235196 need remove atom 235198 need remove atom 235199 need remove atom 235203 need remove atom 235204 need remove atom 235207 need remove atom 235208 need remove atom 235211 need remove atom 235256 need remove atom 235257 need remove atom 235264 need remove atom 235266 need remove atom 235267 need remove atom 235271 need remove atom 235272 need remove atom 235275 need remove atom 235276 need remove atom 235279 need remove atom 235324 need remove atom 235325 need remove atom 235332 need remove atom 235334 need remove atom 235335 need remove atom 235339 need remove atom 235340 need remove atom 235343 need remove atom 235344 need remove atom 235347 need remove atom 235392 need remove atom 235393 need remove atom 235400 need remove atom 235402 need remove atom 235403 need remove atom 235407 need remove atom 235408 need remove atom 235411 need remove atom 235412 need remove atom 235415 need remove atom 235460 need remove atom 235461 need remove atom 235468 need remove atom 235470 need remove atom 235471 need remove atom 235475 need remove atom 235476 need remove atom 235479 need remove atom 235480 need remove atom 235483 need remove atom 235528 need remove atom 235529 need remove atom 235536 need remove atom 235538 need remove atom 235539 need remove atom 235543 need remove atom 235544 need remove atom 235547 need remove atom 235548 need remove atom 235551 need remove atom 235596 need remove atom 235597 need remove atom 235604 need remove atom 235606 need remove atom 235607 need remove atom 235611 need remove atom 235612 need remove atom 235615 need remove atom 235616 need remove atom 235619 need remove atom 235664 need remove atom 235665 need remove atom 235672 need remove atom 235674 need remove atom 235675 need remove atom 235679 need remove atom 235680 need remove atom 235683 need remove atom 235684 need remove atom 235687 need remove atom 235732 need remove atom 235733 need remove atom 235740 need remove atom 235742 need remove atom 235743 need remove atom 235747 need remove atom 235748 need remove atom 235751 need remove atom 235752 need remove atom 235755 need remove atom 235800 need remove atom 235801 need remove atom 235808 need remove atom 235810 need remove atom 235811 need remove atom 235815 need remove atom 235816 need remove atom 235819 need remove atom 235820 need remove atom 235823 need remove atom 235868 need remove atom 235869 need remove atom 235876 need remove atom 235878 need remove atom 235879 need remove atom 235883 need remove atom 235884 need remove atom 235887 need remove atom 235888 need remove atom 235891 need remove atom 235936 need remove atom 235937 need remove atom 235944 need remove atom 235946 need remove atom 235947 need remove atom 235951 need remove atom 235952 need remove atom 235955 need remove atom 235956 need remove atom 235959 need remove atom 236004 need remove atom 236005 need remove atom 236012 need remove atom 236014 need remove atom 236015 need remove atom 236019 need remove atom 236020 need remove atom 236023 need remove atom 236024 need remove atom 236027 need remove atom 236072 need remove atom 236073 need remove atom 236080 need remove atom 236082 need remove atom 236083 need remove atom 236087 need remove atom 236088 need remove atom 236091 need remove atom 236092 need remove atom 236095 need remove atom 236140 need remove atom 236141 need remove atom 236148 need remove atom 236150 need remove atom 236151 need remove atom 236155 need remove atom 236156 need remove atom 236159 need remove atom 236160 need remove atom 236163 need remove atom 236208 need remove atom 236209 need remove atom 236216 need remove atom 236218 need remove atom 236219 need remove atom 236223 need remove atom 236224 need remove atom 236227 need remove atom 236228 need remove atom 236231 need remove atom 236276 need remove atom 236277 need remove atom 236284 need remove atom 236286 need remove atom 236287 need remove atom 236291 need remove atom 236292 need remove atom 236295 need remove atom 236296 need remove atom 236299 need remove atom 236344 need remove atom 236345 need remove atom 236352 need remove atom 236354 need remove atom 236355 need remove atom 236359 need remove atom 236360 need remove atom 236363 need remove atom 236364 need remove atom 236367 need remove atom 236412 need remove atom 236413 need remove atom 236420 need remove atom 236422 need remove atom 236423 need remove atom 236427 need remove atom 236428 need remove atom 236431 need remove atom 236432 need remove atom 236435 need remove atom 236480 need remove atom 236481 need remove atom 236488 need remove atom 236490 need remove atom 236491 need remove atom 236495 need remove atom 236496 need remove atom 236499 need remove atom 236500 need remove atom 236503 need remove atom 236548 need remove atom 236549 need remove atom 236556 need remove atom 236558 need remove atom 236559 need remove atom 236563 need remove atom 236564 need remove atom 236567 need remove atom 236568 need remove atom 236571 need remove atom 236616 need remove atom 236617 need remove atom 236624 need remove atom 236626 need remove atom 236627 need remove atom 236631 need remove atom 236632 need remove atom 236635 need remove atom 236636 need remove atom 236639 need remove atom 236684 need remove atom 236685 need remove atom 236692 need remove atom 236694 need remove atom 236695 need remove atom 236699 need remove atom 236700 need remove atom 236703 need remove atom 236704 need remove atom 236707 need remove atom 236752 need remove atom 236753 need remove atom 236760 need remove atom 236762 need remove atom 236763 need remove atom 236767 need remove atom 236768 need remove atom 236771 need remove atom 236772 need remove atom 236775 need remove atom 236820 need remove atom 236821 need remove atom 236828 need remove atom 236830 need remove atom 236831 need remove atom 236835 need remove atom 236836 need remove atom 236839 need remove atom 236840 need remove atom 236843 need remove atom 236888 need remove atom 236889 need remove atom 236896 need remove atom 236898 need remove atom 236899 need remove atom 236903 need remove atom 236904 need remove atom 236907 need remove atom 236908 need remove atom 236911 need remove atom 236956 need remove atom 236957 need remove atom 236964 need remove atom 236966 need remove atom 236967 need remove atom 236971 need remove atom 236972 need remove atom 236975 need remove atom 236976 need remove atom 236979 need remove atom 237024 need remove atom 237025 need remove atom 237032 need remove atom 237034 need remove atom 237035 need remove atom 237039 need remove atom 237040 need remove atom 237043 need remove atom 237044 need remove atom 237047 need remove atom 237092 need remove atom 237093 need remove atom 237100 need remove atom 237102 need remove atom 237103 need remove atom 237107 need remove atom 237108 need remove atom 237111 need remove atom 237112 need remove atom 237115 need remove atom 237160 need remove atom 237161 need remove atom 237168 need remove atom 237170 need remove atom 237171 need remove atom 237175 need remove atom 237176 need remove atom 237179 need remove atom 237180 need remove atom 237183 need remove atom 237228 need remove atom 237229 need remove atom 237236 need remove atom 237238 need remove atom 237239 need remove atom 237243 need remove atom 237244 need remove atom 237247 need remove atom 237248 need remove atom 237251 need remove atom 237296 need remove atom 237297 need remove atom 237304 need remove atom 237306 need remove atom 237307 need remove atom 237311 need remove atom 237312 need remove atom 237315 need remove atom 237316 need remove atom 237319 need remove atom 237364 need remove atom 237365 need remove atom 237372 need remove atom 237374 need remove atom 237375 need remove atom 237379 need remove atom 237380 need remove atom 237383 need remove atom 237384 need remove atom 237387 need remove atom 237432 need remove atom 237433 need remove atom 237440 need remove atom 237442 need remove atom 237443 need remove atom 237447 need remove atom 237448 need remove atom 237451 need remove atom 237452 need remove atom 237455 need remove atom 237500 need remove atom 237501 need remove atom 237508 need remove atom 237510 need remove atom 237511 need remove atom 237515 need remove atom 237516 need remove atom 237519 need remove atom 237520 need remove atom 237523 need remove atom 237568 need remove atom 237569 need remove atom 237576 need remove atom 237578 need remove atom 237579 need remove atom 237583 need remove atom 237584 need remove atom 237587 need remove atom 237588 need remove atom 237591 need remove atom 237636 need remove atom 237637 need remove atom 237644 need remove atom 237646 need remove atom 237647 need remove atom 237651 need remove atom 237652 need remove atom 237655 need remove atom 237656 need remove atom 237659 need remove atom 237704 need remove atom 237705 need remove atom 237712 need remove atom 237714 need remove atom 237715 need remove atom 237719 need remove atom 237720 need remove atom 237723 need remove atom 237724 need remove atom 237727 need remove atom 237772 need remove atom 237773 need remove atom 237780 need remove atom 237782 need remove atom 237783 need remove atom 237787 need remove atom 237788 need remove atom 237791 need remove atom 237792 need remove atom 237795 need remove atom 237840 need remove atom 237841 need remove atom 237848 need remove atom 237850 need remove atom 237851 need remove atom 237855 need remove atom 237856 need remove atom 237859 need remove atom 237860 need remove atom 237863 need remove atom 237908 need remove atom 237909 need remove atom 237916 need remove atom 237918 need remove atom 237919 need remove atom 237923 need remove atom 237924 need remove atom 237927 need remove atom 237928 need remove atom 237931 need remove atom 237976 need remove atom 237977 need remove atom 237984 need remove atom 237986 need remove atom 237987 need remove atom 237991 need remove atom 237992 need remove atom 237995 need remove atom 237996 need remove atom 237999 need remove atom 238044 need remove atom 238045 need remove atom 238052 need remove atom 238054 need remove atom 238055 need remove atom 238059 need remove atom 238060 need remove atom 238063 need remove atom 238064 need remove atom 238067 need remove atom 238112 need remove atom 238113 need remove atom 238120 need remove atom 238122 need remove atom 238123 need remove atom 238127 need remove atom 238128 need remove atom 238131 need remove atom 238132 need remove atom 238135 need remove atom 238180 need remove atom 238181 need remove atom 238188 need remove atom 238190 need remove atom 238191 need remove atom 238195 need remove atom 238196 need remove atom 238199 need remove atom 238200 need remove atom 238203 need remove atom 238248 need remove atom 238249 need remove atom 238256 need remove atom 238258 need remove atom 238259 need remove atom 238263 need remove atom 238264 need remove atom 238267 need remove atom 238268 need remove atom 238271 need remove atom 238316 need remove atom 238317 need remove atom 238324 need remove atom 238326 need remove atom 238327 need remove atom 238331 need remove atom 238332 need remove atom 238335 need remove atom 238336 need remove atom 238339 need remove atom 238384 need remove atom 238385 need remove atom 238392 need remove atom 238394 need remove atom 238395 need remove atom 238399 need remove atom 238400 need remove atom 238403 need remove atom 238404 need remove atom 238407 need remove atom 238452 need remove atom 238453 need remove atom 238460 need remove atom 238462 need remove atom 238463 need remove atom 238467 need remove atom 238468 need remove atom 238471 need remove atom 238472 need remove atom 238475 need remove atom 238520 need remove atom 238521 need remove atom 238528 need remove atom 238530 need remove atom 238531 need remove atom 238535 need remove atom 238536 need remove atom 238539 need remove atom 238540 need remove atom 238543 need remove atom 238588 need remove atom 238589 need remove atom 238596 need remove atom 238598 need remove atom 238599 need remove atom 238603 need remove atom 238604 need remove atom 238607 need remove atom 238608 need remove atom 238611 need remove atom 238656 need remove atom 238657 need remove atom 238664 need remove atom 238666 need remove atom 238667 need remove atom 238671 need remove atom 238672 need remove atom 238675 need remove atom 238676 need remove atom 238679 need remove atom 238724 need remove atom 238725 need remove atom 238732 need remove atom 238734 need remove atom 238735 need remove atom 238739 need remove atom 238740 need remove atom 238743 need remove atom 238744 need remove atom 238747 need remove atom 238792 need remove atom 238793 need remove atom 238800 need remove atom 238802 need remove atom 238803 need remove atom 238807 need remove atom 238808 need remove atom 238811 need remove atom 238812 need remove atom 238815 need remove atom 238860 need remove atom 238861 need remove atom 238868 need remove atom 238870 need remove atom 238871 need remove atom 238875 need remove atom 238876 need remove atom 238879 need remove atom 238880 need remove atom 238883 need remove atom 238928 need remove atom 238929 need remove atom 238936 need remove atom 238938 need remove atom 238939 need remove atom 238943 need remove atom 238944 need remove atom 238947 need remove atom 238948 need remove atom 238951 need remove atom 238996 need remove atom 238997 need remove atom 239004 need remove atom 239006 need remove atom 239007 need remove atom 239011 need remove atom 239012 need remove atom 239015 need remove atom 239016 need remove atom 239019 need remove atom 239064 need remove atom 239065 need remove atom 239072 need remove atom 239074 need remove atom 239075 need remove atom 239079 need remove atom 239080 need remove atom 239083 need remove atom 239084 need remove atom 239087 need remove atom 239132 need remove atom 239133 need remove atom 239140 need remove atom 239142 need remove atom 239143 need remove atom 239147 need remove atom 239148 need remove atom 239151 need remove atom 239152 need remove atom 239155 need remove atom 239200 need remove atom 239201 need remove atom 239208 need remove atom 239210 need remove atom 239211 need remove atom 239215 need remove atom 239216 need remove atom 239219 need remove atom 239220 need remove atom 239223 need remove atom 239268 need remove atom 239269 need remove atom 239276 need remove atom 239278 need remove atom 239279 need remove atom 239283 need remove atom 239284 need remove atom 239287 need remove atom 239288 need remove atom 239291 need remove atom 239336 need remove atom 239337 need remove atom 239344 need remove atom 239346 need remove atom 239347 need remove atom 239351 need remove atom 239352 need remove atom 239355 need remove atom 239356 need remove atom 239359 need remove atom 239404 need remove atom 239405 need remove atom 239412 need remove atom 239414 need remove atom 239415 need remove atom 239419 need remove atom 239420 need remove atom 239423 need remove atom 239424 need remove atom 239427 need remove atom 239472 need remove atom 239473 need remove atom 239480 need remove atom 239482 need remove atom 239483 need remove atom 239487 need remove atom 239488 need remove atom 239491 need remove atom 239492 need remove atom 239495 need remove atom 239548 need remove atom 239550 need remove atom 239551 need remove atom 239559 need remove atom 239560 need remove atom 239616 need remove atom 239618 need remove atom 239619 need remove atom 239627 need remove atom 239628 need remove atom 239684 need remove atom 239686 need remove atom 239687 need remove atom 239695 need remove atom 239696 need remove atom 239752 need remove atom 239754 need remove atom 239755 need remove atom 239763 need remove atom 239764 need remove atom 239820 need remove atom 239822 need remove atom 239823 need remove atom 239831 need remove atom 239832 need remove atom 239888 need remove atom 239890 need remove atom 239891 need remove atom 239899 need remove atom 239900 [I] need removenum=2610 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4651797650e-01 1.7111583657e-01 5.9221262081e-02 dub= -5.7319456350e-01 1.7111969304e-01 -6.0315304896e-02 duc= 5.4651952801e-01 -1.7332721286e-01 5.9221452030e-02 [I] overall tilt ux= -1.1197125400e+00 3.8564685880e-06 -1.1953656698e-01 uy= 1.5515080990e-06 -3.4444304944e-01 1.8994883898e-07 [I] storedr[0]= -1.3787350308e-02 -1.1041643388e-03 -4.1089705536e-04 [I] originally 496944 atoms [I] insert 0 atoms [I] now 496944 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 496944 atoms [I] remove 2610 atoms [I] now 494334 atoms [I] NP=494334 n=494334 [I] ASSIGN finalcnfile = dipole_8.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 20:58:45 2023 CPU time spent: 42.109013 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 = Sat Aug 26 21:22:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 93 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=664020 [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) = 0.0098039215686274 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0042016806722689 [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= 9.8039215686e-03 0.0000000000e+00 4.2016806723e-03 b= 2.6925276850e+00 0.0000000000e+00 3.8078091692e-01 [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=2.6925276850274 by=0 pxpa=2.746378e+02 pxpb=0.000000e+00 pypb=4.129786e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 320842 need remove atom 320844 need remove atom 320845 need remove atom 320860 need remove atom 320861 need remove atom 320910 need remove atom 320912 need remove atom 320913 need remove atom 320928 need remove atom 320929 need remove atom 320978 need remove atom 320980 need remove atom 320981 need remove atom 320996 need remove atom 320997 need remove atom 321046 need remove atom 321048 need remove atom 321049 need remove atom 321064 need remove atom 321065 need remove atom 321114 need remove atom 321116 need remove atom 321117 need remove atom 321132 need remove atom 321133 need remove atom 321182 need remove atom 321184 need remove atom 321185 need remove atom 321200 need remove atom 321201 need remove atom 321250 need remove atom 321252 need remove atom 321253 need remove atom 321268 need remove atom 321269 need remove atom 321311 need remove atom 321312 need remove atom 321318 need remove atom 321320 need remove atom 321321 need remove atom 321328 need remove atom 321329 need remove atom 321336 need remove atom 321337 need remove atom 321347 need remove atom 321379 need remove atom 321380 need remove atom 321386 need remove atom 321388 need remove atom 321389 need remove atom 321396 need remove atom 321397 need remove atom 321404 need remove atom 321405 need remove atom 321415 need remove atom 321447 need remove atom 321448 need remove atom 321454 need remove atom 321456 need remove atom 321457 need remove atom 321464 need remove atom 321465 need remove atom 321472 need remove atom 321473 need remove atom 321483 need remove atom 321515 need remove atom 321516 need remove atom 321522 need remove atom 321524 need remove atom 321525 need remove atom 321532 need remove atom 321533 need remove atom 321540 need remove atom 321541 need remove atom 321551 need remove atom 321583 need remove atom 321584 need remove atom 321590 need remove atom 321592 need remove atom 321593 need remove atom 321600 need remove atom 321601 need remove atom 321608 need remove atom 321609 need remove atom 321619 need remove atom 321651 need remove atom 321652 need remove atom 321658 need remove atom 321660 need remove atom 321661 need remove atom 321668 need remove atom 321669 need remove atom 321676 need remove atom 321677 need remove atom 321687 need remove atom 321719 need remove atom 321720 need remove atom 321726 need remove atom 321728 need remove atom 321729 need remove atom 321736 need remove atom 321737 need remove atom 321744 need remove atom 321745 need remove atom 321755 need remove atom 321787 need remove atom 321788 need remove atom 321794 need remove atom 321796 need remove atom 321797 need remove atom 321804 need remove atom 321805 need remove atom 321812 need remove atom 321813 need remove atom 321823 need remove atom 321855 need remove atom 321856 need remove atom 321862 need remove atom 321864 need remove atom 321865 need remove atom 321872 need remove atom 321873 need remove atom 321880 need remove atom 321881 need remove atom 321891 need remove atom 321923 need remove atom 321924 need remove atom 321930 need remove atom 321932 need remove atom 321933 need remove atom 321940 need remove atom 321941 need remove atom 321948 need remove atom 321949 need remove atom 321959 need remove atom 321991 need remove atom 321992 need remove atom 321998 need remove atom 322000 need remove atom 322001 need remove atom 322008 need remove atom 322009 need remove atom 322016 need remove atom 322017 need remove atom 322027 need remove atom 322059 need remove atom 322060 need remove atom 322066 need remove atom 322068 need remove atom 322069 need remove atom 322076 need remove atom 322077 need remove atom 322084 need remove atom 322085 need remove atom 322095 need remove atom 322127 need remove atom 322128 need remove atom 322134 need remove atom 322136 need remove atom 322137 need remove atom 322144 need remove atom 322145 need remove atom 322152 need remove atom 322153 need remove atom 322163 need remove atom 322195 need remove atom 322196 need remove atom 322202 need remove atom 322204 need remove atom 322205 need remove atom 322212 need remove atom 322213 need remove atom 322220 need remove atom 322221 need remove atom 322231 need remove atom 322263 need remove atom 322264 need remove atom 322270 need remove atom 322272 need remove atom 322273 need remove atom 322280 need remove atom 322281 need remove atom 322288 need remove atom 322289 need remove atom 322299 need remove atom 322331 need remove atom 322332 need remove atom 322338 need remove atom 322340 need remove atom 322341 need remove atom 322348 need remove atom 322349 need remove atom 322356 need remove atom 322357 need remove atom 322367 need remove atom 322399 need remove atom 322400 need remove atom 322406 need remove atom 322408 need remove atom 322409 need remove atom 322416 need remove atom 322417 need remove atom 322424 need remove atom 322425 need remove atom 322435 need remove atom 322467 need remove atom 322468 need remove atom 322474 need remove atom 322476 need remove atom 322477 need remove atom 322484 need remove atom 322485 need remove atom 322492 need remove atom 322493 need remove atom 322503 need remove atom 322535 need remove atom 322536 need remove atom 322542 need remove atom 322544 need remove atom 322545 need remove atom 322552 need remove atom 322553 need remove atom 322560 need remove atom 322561 need remove atom 322571 need remove atom 322603 need remove atom 322604 need remove atom 322610 need remove atom 322612 need remove atom 322613 need remove atom 322620 need remove atom 322621 need remove atom 322628 need remove atom 322629 need remove atom 322639 need remove atom 322671 need remove atom 322672 need remove atom 322678 need remove atom 322680 need remove atom 322681 need remove atom 322688 need remove atom 322689 need remove atom 322696 need remove atom 322697 need remove atom 322707 need remove atom 322739 need remove atom 322740 need remove atom 322746 need remove atom 322748 need remove atom 322749 need remove atom 322756 need remove atom 322757 need remove atom 322764 need remove atom 322765 need remove atom 322775 need remove atom 322807 need remove atom 322808 need remove atom 322814 need remove atom 322816 need remove atom 322817 need remove atom 322824 need remove atom 322825 need remove atom 322832 need remove atom 322833 need remove atom 322843 need remove atom 322875 need remove atom 322876 need remove atom 322882 need remove atom 322884 need remove atom 322885 need remove atom 322892 need remove atom 322893 need remove atom 322900 need remove atom 322901 need remove atom 322911 need remove atom 322943 need remove atom 322944 need remove atom 322950 need remove atom 322952 need remove atom 322953 need remove atom 322960 need remove atom 322961 need remove atom 322968 need remove atom 322969 need remove atom 322979 need remove atom 323011 need remove atom 323012 need remove atom 323018 need remove atom 323020 need remove atom 323021 need remove atom 323028 need remove atom 323029 need remove atom 323036 need remove atom 323037 need remove atom 323047 need remove atom 323079 need remove atom 323080 need remove atom 323086 need remove atom 323088 need remove atom 323089 need remove atom 323096 need remove atom 323097 need remove atom 323104 need remove atom 323105 need remove atom 323115 need remove atom 323147 need remove atom 323148 need remove atom 323154 need remove atom 323156 need remove atom 323157 need remove atom 323164 need remove atom 323165 need remove atom 323172 need remove atom 323173 need remove atom 323183 need remove atom 323215 need remove atom 323216 need remove atom 323222 need remove atom 323224 need remove atom 323225 need remove atom 323232 need remove atom 323233 need remove atom 323240 need remove atom 323241 need remove atom 323251 need remove atom 323283 need remove atom 323284 need remove atom 323290 need remove atom 323292 need remove atom 323293 need remove atom 323300 need remove atom 323301 need remove atom 323308 need remove atom 323309 need remove atom 323319 need remove atom 323351 need remove atom 323352 need remove atom 323358 need remove atom 323360 need remove atom 323361 need remove atom 323368 need remove atom 323369 need remove atom 323376 need remove atom 323377 need remove atom 323387 need remove atom 323419 need remove atom 323420 need remove atom 323426 need remove atom 323428 need remove atom 323429 need remove atom 323436 need remove atom 323437 need remove atom 323444 need remove atom 323445 need remove atom 323455 need remove atom 323487 need remove atom 323488 need remove atom 323494 need remove atom 323496 need remove atom 323497 need remove atom 323504 need remove atom 323505 need remove atom 323512 need remove atom 323513 need remove atom 323523 need remove atom 323555 need remove atom 323556 need remove atom 323562 need remove atom 323564 need remove atom 323565 need remove atom 323572 need remove atom 323573 need remove atom 323580 need remove atom 323581 need remove atom 323591 need remove atom 323623 need remove atom 323624 need remove atom 323630 need remove atom 323632 need remove atom 323633 need remove atom 323640 need remove atom 323641 need remove atom 323648 need remove atom 323649 need remove atom 323659 need remove atom 323691 need remove atom 323692 need remove atom 323698 need remove atom 323700 need remove atom 323701 need remove atom 323708 need remove atom 323709 need remove atom 323716 need remove atom 323717 need remove atom 323727 need remove atom 323759 need remove atom 323760 need remove atom 323766 need remove atom 323768 need remove atom 323769 need remove atom 323776 need remove atom 323777 need remove atom 323784 need remove atom 323785 need remove atom 323795 need remove atom 323827 need remove atom 323828 need remove atom 323834 need remove atom 323836 need remove atom 323837 need remove atom 323844 need remove atom 323845 need remove atom 323852 need remove atom 323853 need remove atom 323863 need remove atom 323895 need remove atom 323896 need remove atom 323902 need remove atom 323904 need remove atom 323905 need remove atom 323912 need remove atom 323913 need remove atom 323920 need remove atom 323921 need remove atom 323931 need remove atom 323963 need remove atom 323964 need remove atom 323970 need remove atom 323972 need remove atom 323973 need remove atom 323980 need remove atom 323981 need remove atom 323988 need remove atom 323989 need remove atom 323999 need remove atom 324031 need remove atom 324032 need remove atom 324038 need remove atom 324040 need remove atom 324041 need remove atom 324048 need remove atom 324049 need remove atom 324056 need remove atom 324057 need remove atom 324067 need remove atom 324099 need remove atom 324100 need remove atom 324106 need remove atom 324108 need remove atom 324109 need remove atom 324116 need remove atom 324117 need remove atom 324124 need remove atom 324125 need remove atom 324135 need remove atom 324167 need remove atom 324168 need remove atom 324174 need remove atom 324176 need remove atom 324177 need remove atom 324184 need remove atom 324185 need remove atom 324192 need remove atom 324193 need remove atom 324203 need remove atom 324235 need remove atom 324236 need remove atom 324242 need remove atom 324244 need remove atom 324245 need remove atom 324252 need remove atom 324253 need remove atom 324260 need remove atom 324261 need remove atom 324271 need remove atom 324303 need remove atom 324304 need remove atom 324310 need remove atom 324312 need remove atom 324313 need remove atom 324320 need remove atom 324321 need remove atom 324328 need remove atom 324329 need remove atom 324339 need remove atom 324371 need remove atom 324372 need remove atom 324378 need remove atom 324380 need remove atom 324381 need remove atom 324388 need remove atom 324389 need remove atom 324396 need remove atom 324397 need remove atom 324407 need remove atom 324439 need remove atom 324440 need remove atom 324446 need remove atom 324448 need remove atom 324449 need remove atom 324456 need remove atom 324457 need remove atom 324464 need remove atom 324465 need remove atom 324475 need remove atom 324507 need remove atom 324508 need remove atom 324514 need remove atom 324516 need remove atom 324517 need remove atom 324524 need remove atom 324525 need remove atom 324532 need remove atom 324533 need remove atom 324543 need remove atom 324575 need remove atom 324576 need remove atom 324582 need remove atom 324584 need remove atom 324585 need remove atom 324592 need remove atom 324593 need remove atom 324600 need remove atom 324601 need remove atom 324611 need remove atom 324643 need remove atom 324644 need remove atom 324650 need remove atom 324652 need remove atom 324653 need remove atom 324660 need remove atom 324661 need remove atom 324668 need remove atom 324669 need remove atom 324679 need remove atom 324711 need remove atom 324712 need remove atom 324718 need remove atom 324720 need remove atom 324721 need remove atom 324728 need remove atom 324729 need remove atom 324736 need remove atom 324737 need remove atom 324747 need remove atom 324779 need remove atom 324780 need remove atom 324786 need remove atom 324788 need remove atom 324789 need remove atom 324796 need remove atom 324797 need remove atom 324804 need remove atom 324805 need remove atom 324815 need remove atom 324847 need remove atom 324848 need remove atom 324854 need remove atom 324856 need remove atom 324857 need remove atom 324864 need remove atom 324865 need remove atom 324872 need remove atom 324873 need remove atom 324883 need remove atom 324915 need remove atom 324916 need remove atom 324922 need remove atom 324924 need remove atom 324925 need remove atom 324932 need remove atom 324933 need remove atom 324940 need remove atom 324941 need remove atom 324951 need remove atom 324983 need remove atom 324984 need remove atom 324990 need remove atom 324992 need remove atom 324993 need remove atom 325000 need remove atom 325001 need remove atom 325008 need remove atom 325009 need remove atom 325019 need remove atom 325051 need remove atom 325052 need remove atom 325058 need remove atom 325060 need remove atom 325061 need remove atom 325068 need remove atom 325069 need remove atom 325076 need remove atom 325077 need remove atom 325087 need remove atom 325119 need remove atom 325120 need remove atom 325126 need remove atom 325128 need remove atom 325129 need remove atom 325136 need remove atom 325137 need remove atom 325144 need remove atom 325145 need remove atom 325155 need remove atom 325187 need remove atom 325188 need remove atom 325194 need remove atom 325196 need remove atom 325197 need remove atom 325204 need remove atom 325205 need remove atom 325212 need remove atom 325213 need remove atom 325223 need remove atom 325255 need remove atom 325256 need remove atom 325262 need remove atom 325264 need remove atom 325265 need remove atom 325272 need remove atom 325273 need remove atom 325280 need remove atom 325281 need remove atom 325291 need remove atom 325323 need remove atom 325324 need remove atom 325330 need remove atom 325332 need remove atom 325333 need remove atom 325340 need remove atom 325341 need remove atom 325348 need remove atom 325349 need remove atom 325359 need remove atom 325391 need remove atom 325392 need remove atom 325398 need remove atom 325400 need remove atom 325401 need remove atom 325408 need remove atom 325409 need remove atom 325416 need remove atom 325417 need remove atom 325427 need remove atom 325459 need remove atom 325460 need remove atom 325466 need remove atom 325468 need remove atom 325469 need remove atom 325476 need remove atom 325477 need remove atom 325484 need remove atom 325485 need remove atom 325495 need remove atom 325527 need remove atom 325528 need remove atom 325534 need remove atom 325536 need remove atom 325537 need remove atom 325544 need remove atom 325545 need remove atom 325552 need remove atom 325553 need remove atom 325563 need remove atom 325595 need remove atom 325596 need remove atom 325602 need remove atom 325604 need remove atom 325605 need remove atom 325612 need remove atom 325613 need remove atom 325620 need remove atom 325621 need remove atom 325631 need remove atom 325663 need remove atom 325664 need remove atom 325670 need remove atom 325672 need remove atom 325673 need remove atom 325680 need remove atom 325681 need remove atom 325688 need remove atom 325689 need remove atom 325699 need remove atom 325731 need remove atom 325732 need remove atom 325738 need remove atom 325740 need remove atom 325741 need remove atom 325748 need remove atom 325749 need remove atom 325756 need remove atom 325757 need remove atom 325767 need remove atom 325799 need remove atom 325800 need remove atom 325806 need remove atom 325808 need remove atom 325809 need remove atom 325816 need remove atom 325817 need remove atom 325824 need remove atom 325825 need remove atom 325835 need remove atom 325867 need remove atom 325868 need remove atom 325874 need remove atom 325876 need remove atom 325877 need remove atom 325884 need remove atom 325885 need remove atom 325892 need remove atom 325893 need remove atom 325903 need remove atom 325935 need remove atom 325936 need remove atom 325942 need remove atom 325944 need remove atom 325945 need remove atom 325952 need remove atom 325953 need remove atom 325960 need remove atom 325961 need remove atom 325971 need remove atom 326003 need remove atom 326004 need remove atom 326010 need remove atom 326012 need remove atom 326013 need remove atom 326020 need remove atom 326021 need remove atom 326028 need remove atom 326029 need remove atom 326039 need remove atom 326071 need remove atom 326072 need remove atom 326078 need remove atom 326080 need remove atom 326081 need remove atom 326088 need remove atom 326089 need remove atom 326096 need remove atom 326097 need remove atom 326107 need remove atom 326139 need remove atom 326140 need remove atom 326146 need remove atom 326148 need remove atom 326149 need remove atom 326156 need remove atom 326157 need remove atom 326164 need remove atom 326165 need remove atom 326175 need remove atom 326207 need remove atom 326208 need remove atom 326214 need remove atom 326216 need remove atom 326217 need remove atom 326224 need remove atom 326225 need remove atom 326232 need remove atom 326233 need remove atom 326243 need remove atom 326275 need remove atom 326276 need remove atom 326282 need remove atom 326284 need remove atom 326285 need remove atom 326292 need remove atom 326293 need remove atom 326300 need remove atom 326301 need remove atom 326311 need remove atom 326343 need remove atom 326344 need remove atom 326350 need remove atom 326352 need remove atom 326353 need remove atom 326360 need remove atom 326361 need remove atom 326368 need remove atom 326369 need remove atom 326379 need remove atom 326411 need remove atom 326412 need remove atom 326418 need remove atom 326420 need remove atom 326421 need remove atom 326428 need remove atom 326429 need remove atom 326436 need remove atom 326437 need remove atom 326447 need remove atom 326479 need remove atom 326480 need remove atom 326486 need remove atom 326488 need remove atom 326489 need remove atom 326496 need remove atom 326497 need remove atom 326504 need remove atom 326505 need remove atom 326515 need remove atom 326547 need remove atom 326548 need remove atom 326554 need remove atom 326556 need remove atom 326557 need remove atom 326564 need remove atom 326565 need remove atom 326572 need remove atom 326573 need remove atom 326583 need remove atom 326615 need remove atom 326616 need remove atom 326622 need remove atom 326624 need remove atom 326625 need remove atom 326632 need remove atom 326633 need remove atom 326640 need remove atom 326641 need remove atom 326651 need remove atom 326683 need remove atom 326684 need remove atom 326690 need remove atom 326692 need remove atom 326693 need remove atom 326700 need remove atom 326701 need remove atom 326708 need remove atom 326709 need remove atom 326719 need remove atom 326751 need remove atom 326752 need remove atom 326758 need remove atom 326760 need remove atom 326761 need remove atom 326768 need remove atom 326769 need remove atom 326776 need remove atom 326777 need remove atom 326787 need remove atom 326819 need remove atom 326820 need remove atom 326826 need remove atom 326828 need remove atom 326829 need remove atom 326836 need remove atom 326837 need remove atom 326844 need remove atom 326845 need remove atom 326855 need remove atom 326887 need remove atom 326888 need remove atom 326894 need remove atom 326896 need remove atom 326897 need remove atom 326904 need remove atom 326905 need remove atom 326912 need remove atom 326913 need remove atom 326923 need remove atom 326955 need remove atom 326956 need remove atom 326962 need remove atom 326964 need remove atom 326965 need remove atom 326972 need remove atom 326973 need remove atom 326980 need remove atom 326981 need remove atom 326991 need remove atom 327023 need remove atom 327024 need remove atom 327030 need remove atom 327032 need remove atom 327033 need remove atom 327040 need remove atom 327041 need remove atom 327048 need remove atom 327049 need remove atom 327059 need remove atom 327091 need remove atom 327092 need remove atom 327098 need remove atom 327100 need remove atom 327101 need remove atom 327108 need remove atom 327109 need remove atom 327116 need remove atom 327117 need remove atom 327127 need remove atom 327159 need remove atom 327160 need remove atom 327166 need remove atom 327168 need remove atom 327169 need remove atom 327176 need remove atom 327177 need remove atom 327184 need remove atom 327185 need remove atom 327195 need remove atom 327227 need remove atom 327228 need remove atom 327234 need remove atom 327236 need remove atom 327237 need remove atom 327244 need remove atom 327245 need remove atom 327252 need remove atom 327253 need remove atom 327263 need remove atom 327295 need remove atom 327296 need remove atom 327302 need remove atom 327304 need remove atom 327305 need remove atom 327312 need remove atom 327313 need remove atom 327320 need remove atom 327321 need remove atom 327331 need remove atom 327363 need remove atom 327364 need remove atom 327370 need remove atom 327372 need remove atom 327373 need remove atom 327380 need remove atom 327381 need remove atom 327388 need remove atom 327389 need remove atom 327399 need remove atom 327431 need remove atom 327432 need remove atom 327438 need remove atom 327440 need remove atom 327441 need remove atom 327448 need remove atom 327449 need remove atom 327456 need remove atom 327457 need remove atom 327467 need remove atom 327499 need remove atom 327500 need remove atom 327506 need remove atom 327508 need remove atom 327509 need remove atom 327516 need remove atom 327517 need remove atom 327524 need remove atom 327525 need remove atom 327535 need remove atom 327567 need remove atom 327568 need remove atom 327574 need remove atom 327576 need remove atom 327577 need remove atom 327584 need remove atom 327585 need remove atom 327592 need remove atom 327593 need remove atom 327603 need remove atom 327635 need remove atom 327636 need remove atom 327642 need remove atom 327644 need remove atom 327645 need remove atom 327652 need remove atom 327653 need remove atom 327660 need remove atom 327661 need remove atom 327671 need remove atom 327703 need remove atom 327704 need remove atom 327710 need remove atom 327712 need remove atom 327713 need remove atom 327720 need remove atom 327721 need remove atom 327728 need remove atom 327729 need remove atom 327739 need remove atom 327771 need remove atom 327772 need remove atom 327778 need remove atom 327780 need remove atom 327781 need remove atom 327788 need remove atom 327789 need remove atom 327796 need remove atom 327797 need remove atom 327807 need remove atom 327839 need remove atom 327840 need remove atom 327846 need remove atom 327848 need remove atom 327849 need remove atom 327856 need remove atom 327857 need remove atom 327864 need remove atom 327865 need remove atom 327875 need remove atom 327907 need remove atom 327908 need remove atom 327914 need remove atom 327916 need remove atom 327917 need remove atom 327924 need remove atom 327925 need remove atom 327932 need remove atom 327933 need remove atom 327943 need remove atom 327975 need remove atom 327976 need remove atom 327982 need remove atom 327984 need remove atom 327985 need remove atom 327992 need remove atom 327993 need remove atom 328000 need remove atom 328001 need remove atom 328011 need remove atom 328043 need remove atom 328044 need remove atom 328050 need remove atom 328052 need remove atom 328053 need remove atom 328060 need remove atom 328061 need remove atom 328068 need remove atom 328069 need remove atom 328079 need remove atom 328111 need remove atom 328112 need remove atom 328118 need remove atom 328120 need remove atom 328121 need remove atom 328128 need remove atom 328129 need remove atom 328136 need remove atom 328137 need remove atom 328147 need remove atom 328179 need remove atom 328180 need remove atom 328186 need remove atom 328188 need remove atom 328189 need remove atom 328196 need remove atom 328197 need remove atom 328204 need remove atom 328205 need remove atom 328215 need remove atom 328247 need remove atom 328248 need remove atom 328254 need remove atom 328256 need remove atom 328257 need remove atom 328264 need remove atom 328265 need remove atom 328272 need remove atom 328273 need remove atom 328283 need remove atom 328315 need remove atom 328316 need remove atom 328322 need remove atom 328324 need remove atom 328325 need remove atom 328332 need remove atom 328333 need remove atom 328340 need remove atom 328341 need remove atom 328351 need remove atom 328383 need remove atom 328384 need remove atom 328390 need remove atom 328392 need remove atom 328393 need remove atom 328400 need remove atom 328401 need remove atom 328408 need remove atom 328409 need remove atom 328419 need remove atom 328451 need remove atom 328452 need remove atom 328458 need remove atom 328460 need remove atom 328461 need remove atom 328468 need remove atom 328469 need remove atom 328476 need remove atom 328477 need remove atom 328487 need remove atom 328519 need remove atom 328520 need remove atom 328526 need remove atom 328528 need remove atom 328529 need remove atom 328536 need remove atom 328537 need remove atom 328544 need remove atom 328545 need remove atom 328555 need remove atom 328587 need remove atom 328588 need remove atom 328594 need remove atom 328596 need remove atom 328597 need remove atom 328604 need remove atom 328605 need remove atom 328612 need remove atom 328613 need remove atom 328623 need remove atom 328655 need remove atom 328656 need remove atom 328662 need remove atom 328664 need remove atom 328665 need remove atom 328672 need remove atom 328673 need remove atom 328680 need remove atom 328681 need remove atom 328691 need remove atom 328723 need remove atom 328724 need remove atom 328730 need remove atom 328732 need remove atom 328733 need remove atom 328740 need remove atom 328741 need remove atom 328748 need remove atom 328749 need remove atom 328759 need remove atom 328791 need remove atom 328792 need remove atom 328798 need remove atom 328800 need remove atom 328801 need remove atom 328808 need remove atom 328809 need remove atom 328816 need remove atom 328817 need remove atom 328827 need remove atom 328859 need remove atom 328860 need remove atom 328866 need remove atom 328868 need remove atom 328869 need remove atom 328876 need remove atom 328877 need remove atom 328884 need remove atom 328885 need remove atom 328895 need remove atom 328927 need remove atom 328928 need remove atom 328934 need remove atom 328936 need remove atom 328937 need remove atom 328944 need remove atom 328945 need remove atom 328952 need remove atom 328953 need remove atom 328963 need remove atom 328995 need remove atom 328996 need remove atom 329002 need remove atom 329004 need remove atom 329005 need remove atom 329012 need remove atom 329013 need remove atom 329020 need remove atom 329021 need remove atom 329031 need remove atom 329063 need remove atom 329064 need remove atom 329070 need remove atom 329072 need remove atom 329073 need remove atom 329080 need remove atom 329081 need remove atom 329088 need remove atom 329089 need remove atom 329099 need remove atom 329131 need remove atom 329132 need remove atom 329138 need remove atom 329140 need remove atom 329141 need remove atom 329148 need remove atom 329149 need remove atom 329156 need remove atom 329157 need remove atom 329167 need remove atom 329199 need remove atom 329200 need remove atom 329206 need remove atom 329208 need remove atom 329209 need remove atom 329216 need remove atom 329217 need remove atom 329224 need remove atom 329225 need remove atom 329235 need remove atom 329267 need remove atom 329268 need remove atom 329274 need remove atom 329276 need remove atom 329277 need remove atom 329284 need remove atom 329285 need remove atom 329292 need remove atom 329293 need remove atom 329303 need remove atom 329335 need remove atom 329336 need remove atom 329342 need remove atom 329344 need remove atom 329345 need remove atom 329352 need remove atom 329353 need remove atom 329360 need remove atom 329361 need remove atom 329371 need remove atom 329403 need remove atom 329404 need remove atom 329410 need remove atom 329412 need remove atom 329413 need remove atom 329420 need remove atom 329421 need remove atom 329428 need remove atom 329429 need remove atom 329439 need remove atom 329471 need remove atom 329472 need remove atom 329478 need remove atom 329480 need remove atom 329481 need remove atom 329488 need remove atom 329489 need remove atom 329496 need remove atom 329497 need remove atom 329507 need remove atom 329539 need remove atom 329540 need remove atom 329546 need remove atom 329548 need remove atom 329549 need remove atom 329556 need remove atom 329557 need remove atom 329564 need remove atom 329565 need remove atom 329575 need remove atom 329607 need remove atom 329608 need remove atom 329614 need remove atom 329616 need remove atom 329617 need remove atom 329624 need remove atom 329625 need remove atom 329632 need remove atom 329633 need remove atom 329643 need remove atom 329675 need remove atom 329676 need remove atom 329682 need remove atom 329684 need remove atom 329685 need remove atom 329692 need remove atom 329693 need remove atom 329700 need remove atom 329701 need remove atom 329711 need remove atom 329743 need remove atom 329744 need remove atom 329750 need remove atom 329752 need remove atom 329753 need remove atom 329760 need remove atom 329761 need remove atom 329768 need remove atom 329769 need remove atom 329779 need remove atom 329811 need remove atom 329812 need remove atom 329818 need remove atom 329820 need remove atom 329821 need remove atom 329828 need remove atom 329829 need remove atom 329836 need remove atom 329837 need remove atom 329847 need remove atom 329879 need remove atom 329880 need remove atom 329886 need remove atom 329888 need remove atom 329889 need remove atom 329896 need remove atom 329897 need remove atom 329904 need remove atom 329905 need remove atom 329915 need remove atom 329947 need remove atom 329948 need remove atom 329954 need remove atom 329956 need remove atom 329957 need remove atom 329964 need remove atom 329965 need remove atom 329972 need remove atom 329973 need remove atom 329983 need remove atom 330015 need remove atom 330016 need remove atom 330022 need remove atom 330024 need remove atom 330025 need remove atom 330032 need remove atom 330033 need remove atom 330040 need remove atom 330041 need remove atom 330051 need remove atom 330083 need remove atom 330084 need remove atom 330090 need remove atom 330092 need remove atom 330093 need remove atom 330100 need remove atom 330101 need remove atom 330108 need remove atom 330109 need remove atom 330119 need remove atom 330151 need remove atom 330152 need remove atom 330158 need remove atom 330160 need remove atom 330161 need remove atom 330168 need remove atom 330169 need remove atom 330176 need remove atom 330177 need remove atom 330187 need remove atom 330219 need remove atom 330220 need remove atom 330226 need remove atom 330228 need remove atom 330229 need remove atom 330236 need remove atom 330237 need remove atom 330244 need remove atom 330245 need remove atom 330255 need remove atom 330287 need remove atom 330288 need remove atom 330294 need remove atom 330296 need remove atom 330297 need remove atom 330304 need remove atom 330305 need remove atom 330312 need remove atom 330313 need remove atom 330323 need remove atom 330355 need remove atom 330356 need remove atom 330362 need remove atom 330364 need remove atom 330365 need remove atom 330372 need remove atom 330373 need remove atom 330380 need remove atom 330381 need remove atom 330391 need remove atom 330423 need remove atom 330424 need remove atom 330430 need remove atom 330432 need remove atom 330433 need remove atom 330440 need remove atom 330441 need remove atom 330448 need remove atom 330449 need remove atom 330459 need remove atom 330491 need remove atom 330492 need remove atom 330498 need remove atom 330500 need remove atom 330501 need remove atom 330508 need remove atom 330509 need remove atom 330516 need remove atom 330517 need remove atom 330527 need remove atom 330559 need remove atom 330560 need remove atom 330566 need remove atom 330568 need remove atom 330569 need remove atom 330576 need remove atom 330577 need remove atom 330584 need remove atom 330585 need remove atom 330595 need remove atom 330627 need remove atom 330628 need remove atom 330634 need remove atom 330636 need remove atom 330637 need remove atom 330644 need remove atom 330645 need remove atom 330652 need remove atom 330653 need remove atom 330663 need remove atom 330695 need remove atom 330696 need remove atom 330702 need remove atom 330704 need remove atom 330705 need remove atom 330712 need remove atom 330713 need remove atom 330720 need remove atom 330721 need remove atom 330731 need remove atom 330763 need remove atom 330764 need remove atom 330770 need remove atom 330772 need remove atom 330773 need remove atom 330780 need remove atom 330781 need remove atom 330788 need remove atom 330789 need remove atom 330799 need remove atom 330831 need remove atom 330832 need remove atom 330838 need remove atom 330840 need remove atom 330841 need remove atom 330848 need remove atom 330849 need remove atom 330856 need remove atom 330857 need remove atom 330867 need remove atom 330899 need remove atom 330900 need remove atom 330906 need remove atom 330908 need remove atom 330909 need remove atom 330916 need remove atom 330917 need remove atom 330924 need remove atom 330925 need remove atom 330935 need remove atom 330967 need remove atom 330968 need remove atom 330974 need remove atom 330976 need remove atom 330977 need remove atom 330984 need remove atom 330985 need remove atom 330992 need remove atom 330993 need remove atom 331003 need remove atom 331035 need remove atom 331036 need remove atom 331042 need remove atom 331044 need remove atom 331045 need remove atom 331052 need remove atom 331053 need remove atom 331060 need remove atom 331061 need remove atom 331071 need remove atom 331103 need remove atom 331104 need remove atom 331110 need remove atom 331112 need remove atom 331113 need remove atom 331120 need remove atom 331121 need remove atom 331128 need remove atom 331129 need remove atom 331139 need remove atom 331171 need remove atom 331172 need remove atom 331178 need remove atom 331180 need remove atom 331181 need remove atom 331188 need remove atom 331189 need remove atom 331196 need remove atom 331197 need remove atom 331207 need remove atom 331239 need remove atom 331240 need remove atom 331246 need remove atom 331248 need remove atom 331249 need remove atom 331256 need remove atom 331257 need remove atom 331264 need remove atom 331265 need remove atom 331275 need remove atom 331307 need remove atom 331308 need remove atom 331314 need remove atom 331316 need remove atom 331317 need remove atom 331324 need remove atom 331325 need remove atom 331332 need remove atom 331333 need remove atom 331343 need remove atom 331375 need remove atom 331376 need remove atom 331382 need remove atom 331384 need remove atom 331385 need remove atom 331392 need remove atom 331393 need remove atom 331400 need remove atom 331401 need remove atom 331411 need remove atom 331443 need remove atom 331444 need remove atom 331450 need remove atom 331452 need remove atom 331453 need remove atom 331460 need remove atom 331461 need remove atom 331468 need remove atom 331469 need remove atom 331479 need remove atom 331511 need remove atom 331512 need remove atom 331518 need remove atom 331520 need remove atom 331521 need remove atom 331528 need remove atom 331529 need remove atom 331536 need remove atom 331537 need remove atom 331547 need remove atom 331579 need remove atom 331580 need remove atom 331586 need remove atom 331588 need remove atom 331589 need remove atom 331596 need remove atom 331597 need remove atom 331604 need remove atom 331605 need remove atom 331615 need remove atom 331647 need remove atom 331648 need remove atom 331654 need remove atom 331656 need remove atom 331657 need remove atom 331664 need remove atom 331665 need remove atom 331672 need remove atom 331673 need remove atom 331683 need remove atom 331715 need remove atom 331716 need remove atom 331722 need remove atom 331724 need remove atom 331725 need remove atom 331732 need remove atom 331733 need remove atom 331740 need remove atom 331741 need remove atom 331751 need remove atom 331783 need remove atom 331784 need remove atom 331790 need remove atom 331792 need remove atom 331793 need remove atom 331800 need remove atom 331801 need remove atom 331808 need remove atom 331809 need remove atom 331819 need remove atom 331851 need remove atom 331852 need remove atom 331858 need remove atom 331860 need remove atom 331861 need remove atom 331868 need remove atom 331869 need remove atom 331876 need remove atom 331877 need remove atom 331887 need remove atom 331919 need remove atom 331920 need remove atom 331926 need remove atom 331928 need remove atom 331929 need remove atom 331936 need remove atom 331937 need remove atom 331944 need remove atom 331945 need remove atom 331955 need remove atom 331987 need remove atom 331988 need remove atom 331994 need remove atom 331996 need remove atom 331997 need remove atom 332004 need remove atom 332005 need remove atom 332012 need remove atom 332013 need remove atom 332023 need remove atom 332055 need remove atom 332056 need remove atom 332062 need remove atom 332064 need remove atom 332065 need remove atom 332072 need remove atom 332073 need remove atom 332080 need remove atom 332081 need remove atom 332091 need remove atom 332123 need remove atom 332124 need remove atom 332130 need remove atom 332132 need remove atom 332133 need remove atom 332140 need remove atom 332141 need remove atom 332148 need remove atom 332149 need remove atom 332159 need remove atom 332191 need remove atom 332192 need remove atom 332198 need remove atom 332200 need remove atom 332201 need remove atom 332208 need remove atom 332209 need remove atom 332216 need remove atom 332217 need remove atom 332227 need remove atom 332259 need remove atom 332260 need remove atom 332266 need remove atom 332268 need remove atom 332269 need remove atom 332276 need remove atom 332277 need remove atom 332284 need remove atom 332285 need remove atom 332295 need remove atom 332327 need remove atom 332328 need remove atom 332334 need remove atom 332336 need remove atom 332337 need remove atom 332344 need remove atom 332345 need remove atom 332352 need remove atom 332353 need remove atom 332363 need remove atom 332395 need remove atom 332396 need remove atom 332402 need remove atom 332404 need remove atom 332405 need remove atom 332412 need remove atom 332413 need remove atom 332420 need remove atom 332421 need remove atom 332431 need remove atom 332463 need remove atom 332464 need remove atom 332470 need remove atom 332472 need remove atom 332473 need remove atom 332480 need remove atom 332481 need remove atom 332488 need remove atom 332489 need remove atom 332499 need remove atom 332531 need remove atom 332532 need remove atom 332538 need remove atom 332540 need remove atom 332541 need remove atom 332548 need remove atom 332549 need remove atom 332556 need remove atom 332557 need remove atom 332567 need remove atom 332599 need remove atom 332600 need remove atom 332606 need remove atom 332608 need remove atom 332609 need remove atom 332616 need remove atom 332617 need remove atom 332624 need remove atom 332625 need remove atom 332635 need remove atom 332667 need remove atom 332668 need remove atom 332674 need remove atom 332676 need remove atom 332677 need remove atom 332684 need remove atom 332685 need remove atom 332692 need remove atom 332693 need remove atom 332703 need remove atom 332735 need remove atom 332736 need remove atom 332742 need remove atom 332744 need remove atom 332745 need remove atom 332752 need remove atom 332753 need remove atom 332760 need remove atom 332761 need remove atom 332771 need remove atom 332803 need remove atom 332804 need remove atom 332810 need remove atom 332812 need remove atom 332813 need remove atom 332820 need remove atom 332821 need remove atom 332828 need remove atom 332829 need remove atom 332839 need remove atom 332871 need remove atom 332872 need remove atom 332878 need remove atom 332880 need remove atom 332881 need remove atom 332888 need remove atom 332889 need remove atom 332896 need remove atom 332897 need remove atom 332907 need remove atom 332939 need remove atom 332940 need remove atom 332946 need remove atom 332948 need remove atom 332949 need remove atom 332956 need remove atom 332957 need remove atom 332964 need remove atom 332965 need remove atom 332975 need remove atom 333007 need remove atom 333008 need remove atom 333014 need remove atom 333016 need remove atom 333017 need remove atom 333024 need remove atom 333025 need remove atom 333032 need remove atom 333033 need remove atom 333043 need remove atom 333075 need remove atom 333076 need remove atom 333082 need remove atom 333084 need remove atom 333085 need remove atom 333092 need remove atom 333093 need remove atom 333100 need remove atom 333101 need remove atom 333111 need remove atom 333143 need remove atom 333144 need remove atom 333150 need remove atom 333152 need remove atom 333153 need remove atom 333160 need remove atom 333161 need remove atom 333168 need remove atom 333169 need remove atom 333179 need remove atom 333211 need remove atom 333212 need remove atom 333218 need remove atom 333220 need remove atom 333221 need remove atom 333228 need remove atom 333229 need remove atom 333236 need remove atom 333237 need remove atom 333247 need remove atom 333279 need remove atom 333280 need remove atom 333286 need remove atom 333288 need remove atom 333289 need remove atom 333296 need remove atom 333297 need remove atom 333304 need remove atom 333305 need remove atom 333315 need remove atom 333347 need remove atom 333348 need remove atom 333354 need remove atom 333356 need remove atom 333357 need remove atom 333364 need remove atom 333365 need remove atom 333372 need remove atom 333373 need remove atom 333383 need remove atom 333415 need remove atom 333416 need remove atom 333422 need remove atom 333424 need remove atom 333425 need remove atom 333432 need remove atom 333433 need remove atom 333440 need remove atom 333441 need remove atom 333451 need remove atom 333483 need remove atom 333484 need remove atom 333490 need remove atom 333492 need remove atom 333493 need remove atom 333500 need remove atom 333501 need remove atom 333508 need remove atom 333509 need remove atom 333519 need remove atom 333551 need remove atom 333552 need remove atom 333558 need remove atom 333560 need remove atom 333561 need remove atom 333568 need remove atom 333569 need remove atom 333576 need remove atom 333577 need remove atom 333587 need remove atom 333619 need remove atom 333620 need remove atom 333626 need remove atom 333628 need remove atom 333629 need remove atom 333636 need remove atom 333637 need remove atom 333644 need remove atom 333645 need remove atom 333655 need remove atom 333687 need remove atom 333688 need remove atom 333694 need remove atom 333696 need remove atom 333697 need remove atom 333704 need remove atom 333705 need remove atom 333712 need remove atom 333713 need remove atom 333723 need remove atom 333755 need remove atom 333756 need remove atom 333762 need remove atom 333764 need remove atom 333765 need remove atom 333772 need remove atom 333773 need remove atom 333780 need remove atom 333781 need remove atom 333791 need remove atom 333823 need remove atom 333824 need remove atom 333830 need remove atom 333832 need remove atom 333833 need remove atom 333840 need remove atom 333841 need remove atom 333848 need remove atom 333849 need remove atom 333859 need remove atom 333891 need remove atom 333892 need remove atom 333898 need remove atom 333900 need remove atom 333901 need remove atom 333908 need remove atom 333909 need remove atom 333916 need remove atom 333917 need remove atom 333927 need remove atom 333959 need remove atom 333960 need remove atom 333966 need remove atom 333968 need remove atom 333969 need remove atom 333976 need remove atom 333977 need remove atom 333984 need remove atom 333985 need remove atom 333995 need remove atom 334027 need remove atom 334028 need remove atom 334034 need remove atom 334036 need remove atom 334037 need remove atom 334044 need remove atom 334045 need remove atom 334052 need remove atom 334053 need remove atom 334063 need remove atom 334095 need remove atom 334096 need remove atom 334102 need remove atom 334104 need remove atom 334105 need remove atom 334112 need remove atom 334113 need remove atom 334120 need remove atom 334121 need remove atom 334131 need remove atom 334163 need remove atom 334164 need remove atom 334170 need remove atom 334172 need remove atom 334173 need remove atom 334180 need remove atom 334181 need remove atom 334188 need remove atom 334189 need remove atom 334199 need remove atom 334231 need remove atom 334232 need remove atom 334238 need remove atom 334240 need remove atom 334241 need remove atom 334248 need remove atom 334249 need remove atom 334256 need remove atom 334257 need remove atom 334267 need remove atom 334299 need remove atom 334300 need remove atom 334306 need remove atom 334308 need remove atom 334309 need remove atom 334316 need remove atom 334317 need remove atom 334324 need remove atom 334325 need remove atom 334335 need remove atom 334367 need remove atom 334368 need remove atom 334374 need remove atom 334376 need remove atom 334377 need remove atom 334384 need remove atom 334385 need remove atom 334392 need remove atom 334393 need remove atom 334403 need remove atom 334435 need remove atom 334436 need remove atom 334442 need remove atom 334444 need remove atom 334445 need remove atom 334452 need remove atom 334453 need remove atom 334460 need remove atom 334461 need remove atom 334471 need remove atom 334503 need remove atom 334504 need remove atom 334510 need remove atom 334512 need remove atom 334513 need remove atom 334520 need remove atom 334521 need remove atom 334528 need remove atom 334529 need remove atom 334539 need remove atom 334571 need remove atom 334572 need remove atom 334578 need remove atom 334580 need remove atom 334581 need remove atom 334588 need remove atom 334589 need remove atom 334596 need remove atom 334597 need remove atom 334607 need remove atom 334639 need remove atom 334640 need remove atom 334646 need remove atom 334648 need remove atom 334649 need remove atom 334656 need remove atom 334657 need remove atom 334664 need remove atom 334665 need remove atom 334675 need remove atom 334707 need remove atom 334708 need remove atom 334714 need remove atom 334716 need remove atom 334717 need remove atom 334724 need remove atom 334725 need remove atom 334732 need remove atom 334733 need remove atom 334743 need remove atom 334775 need remove atom 334776 need remove atom 334782 need remove atom 334784 need remove atom 334785 need remove atom 334792 need remove atom 334793 need remove atom 334800 need remove atom 334801 need remove atom 334811 need remove atom 334843 need remove atom 334844 need remove atom 334850 need remove atom 334852 need remove atom 334853 need remove atom 334860 need remove atom 334861 need remove atom 334868 need remove atom 334869 need remove atom 334879 need remove atom 334911 need remove atom 334912 need remove atom 334918 need remove atom 334920 need remove atom 334921 need remove atom 334928 need remove atom 334929 need remove atom 334936 need remove atom 334937 need remove atom 334947 need remove atom 334979 need remove atom 334980 need remove atom 334986 need remove atom 334988 need remove atom 334989 need remove atom 334996 need remove atom 334997 need remove atom 335004 need remove atom 335005 need remove atom 335015 need remove atom 335047 need remove atom 335048 need remove atom 335054 need remove atom 335056 need remove atom 335057 need remove atom 335064 need remove atom 335065 need remove atom 335072 need remove atom 335073 need remove atom 335083 need remove atom 335115 need remove atom 335116 need remove atom 335122 need remove atom 335124 need remove atom 335125 need remove atom 335132 need remove atom 335133 need remove atom 335140 need remove atom 335141 need remove atom 335151 need remove atom 335183 need remove atom 335184 need remove atom 335190 need remove atom 335192 need remove atom 335193 need remove atom 335200 need remove atom 335201 need remove atom 335208 need remove atom 335209 need remove atom 335219 need remove atom 335251 need remove atom 335252 need remove atom 335258 need remove atom 335260 need remove atom 335261 need remove atom 335268 need remove atom 335269 need remove atom 335276 need remove atom 335277 need remove atom 335287 need remove atom 335319 need remove atom 335320 need remove atom 335326 need remove atom 335328 need remove atom 335329 need remove atom 335336 need remove atom 335337 need remove atom 335344 need remove atom 335345 need remove atom 335355 need remove atom 335387 need remove atom 335388 need remove atom 335394 need remove atom 335396 need remove atom 335397 need remove atom 335404 need remove atom 335405 need remove atom 335412 need remove atom 335413 need remove atom 335423 need remove atom 335455 need remove atom 335456 need remove atom 335462 need remove atom 335464 need remove atom 335465 need remove atom 335472 need remove atom 335473 need remove atom 335480 need remove atom 335481 need remove atom 335491 need remove atom 335523 need remove atom 335524 need remove atom 335530 need remove atom 335532 need remove atom 335533 need remove atom 335540 need remove atom 335541 need remove atom 335548 need remove atom 335549 need remove atom 335559 need remove atom 335591 need remove atom 335592 need remove atom 335598 need remove atom 335600 need remove atom 335601 need remove atom 335608 need remove atom 335609 need remove atom 335616 need remove atom 335617 need remove atom 335627 need remove atom 335659 need remove atom 335660 need remove atom 335666 need remove atom 335668 need remove atom 335669 need remove atom 335676 need remove atom 335677 need remove atom 335684 need remove atom 335685 need remove atom 335695 need remove atom 335727 need remove atom 335728 need remove atom 335734 need remove atom 335736 need remove atom 335737 need remove atom 335744 need remove atom 335745 need remove atom 335752 need remove atom 335753 need remove atom 335763 need remove atom 335795 need remove atom 335796 need remove atom 335802 need remove atom 335804 need remove atom 335805 need remove atom 335812 need remove atom 335813 need remove atom 335820 need remove atom 335821 need remove atom 335831 need remove atom 335863 need remove atom 335864 need remove atom 335870 need remove atom 335872 need remove atom 335873 need remove atom 335880 need remove atom 335881 need remove atom 335888 need remove atom 335889 need remove atom 335899 need remove atom 335931 need remove atom 335932 need remove atom 335938 need remove atom 335940 need remove atom 335941 need remove atom 335948 need remove atom 335949 need remove atom 335956 need remove atom 335957 need remove atom 335967 need remove atom 335999 need remove atom 336000 need remove atom 336006 need remove atom 336008 need remove atom 336009 need remove atom 336016 need remove atom 336017 need remove atom 336024 need remove atom 336025 need remove atom 336035 need remove atom 336067 need remove atom 336068 need remove atom 336074 need remove atom 336076 need remove atom 336077 need remove atom 336084 need remove atom 336085 need remove atom 336092 need remove atom 336093 need remove atom 336103 need remove atom 336135 need remove atom 336136 need remove atom 336142 need remove atom 336144 need remove atom 336145 need remove atom 336152 need remove atom 336153 need remove atom 336160 need remove atom 336161 need remove atom 336171 need remove atom 336203 need remove atom 336204 need remove atom 336210 need remove atom 336212 need remove atom 336213 need remove atom 336220 need remove atom 336221 need remove atom 336228 need remove atom 336229 need remove atom 336239 need remove atom 336271 need remove atom 336272 need remove atom 336278 need remove atom 336280 need remove atom 336281 need remove atom 336288 need remove atom 336289 need remove atom 336296 need remove atom 336297 need remove atom 336307 need remove atom 336339 need remove atom 336340 need remove atom 336346 need remove atom 336348 need remove atom 336349 need remove atom 336356 need remove atom 336357 need remove atom 336364 need remove atom 336365 need remove atom 336375 need remove atom 336407 need remove atom 336408 need remove atom 336414 need remove atom 336416 need remove atom 336417 need remove atom 336424 need remove atom 336425 need remove atom 336432 need remove atom 336433 need remove atom 336443 need remove atom 336475 need remove atom 336476 need remove atom 336482 need remove atom 336484 need remove atom 336485 need remove atom 336492 need remove atom 336493 need remove atom 336500 need remove atom 336501 need remove atom 336511 need remove atom 336543 need remove atom 336544 need remove atom 336550 need remove atom 336552 need remove atom 336553 need remove atom 336560 need remove atom 336561 need remove atom 336568 need remove atom 336569 need remove atom 336579 need remove atom 336611 need remove atom 336612 need remove atom 336618 need remove atom 336620 need remove atom 336621 need remove atom 336628 need remove atom 336629 need remove atom 336636 need remove atom 336637 need remove atom 336647 need remove atom 336679 need remove atom 336680 need remove atom 336686 need remove atom 336688 need remove atom 336689 need remove atom 336696 need remove atom 336697 need remove atom 336704 need remove atom 336705 need remove atom 336715 need remove atom 336747 need remove atom 336748 need remove atom 336754 need remove atom 336756 need remove atom 336757 need remove atom 336764 need remove atom 336765 need remove atom 336772 need remove atom 336773 need remove atom 336783 need remove atom 336815 need remove atom 336816 need remove atom 336822 need remove atom 336824 need remove atom 336825 need remove atom 336832 need remove atom 336833 need remove atom 336840 need remove atom 336841 need remove atom 336851 need remove atom 336883 need remove atom 336884 need remove atom 336890 need remove atom 336892 need remove atom 336893 need remove atom 336900 need remove atom 336901 need remove atom 336908 need remove atom 336909 need remove atom 336919 need remove atom 336951 need remove atom 336952 need remove atom 336958 need remove atom 336960 need remove atom 336961 need remove atom 336968 need remove atom 336969 need remove atom 336976 need remove atom 336977 need remove atom 336987 need remove atom 337019 need remove atom 337020 need remove atom 337026 need remove atom 337028 need remove atom 337029 need remove atom 337036 need remove atom 337037 need remove atom 337044 need remove atom 337045 need remove atom 337055 need remove atom 337087 need remove atom 337088 need remove atom 337094 need remove atom 337096 need remove atom 337097 need remove atom 337104 need remove atom 337105 need remove atom 337112 need remove atom 337113 need remove atom 337123 need remove atom 337155 need remove atom 337156 need remove atom 337162 need remove atom 337164 need remove atom 337165 need remove atom 337172 need remove atom 337173 need remove atom 337180 need remove atom 337181 need remove atom 337191 need remove atom 337223 need remove atom 337224 need remove atom 337230 need remove atom 337232 need remove atom 337233 need remove atom 337240 need remove atom 337241 need remove atom 337248 need remove atom 337249 need remove atom 337259 need remove atom 337291 need remove atom 337292 need remove atom 337298 need remove atom 337300 need remove atom 337301 need remove atom 337308 need remove atom 337309 need remove atom 337316 need remove atom 337317 need remove atom 337327 need remove atom 337359 need remove atom 337360 need remove atom 337366 need remove atom 337368 need remove atom 337369 need remove atom 337376 need remove atom 337377 need remove atom 337384 need remove atom 337385 need remove atom 337395 need remove atom 337427 need remove atom 337428 need remove atom 337434 need remove atom 337436 need remove atom 337437 need remove atom 337444 need remove atom 337445 need remove atom 337452 need remove atom 337453 need remove atom 337463 need remove atom 337495 need remove atom 337496 need remove atom 337502 need remove atom 337504 need remove atom 337505 need remove atom 337512 need remove atom 337513 need remove atom 337520 need remove atom 337521 need remove atom 337531 need remove atom 337563 need remove atom 337564 need remove atom 337570 need remove atom 337572 need remove atom 337573 need remove atom 337580 need remove atom 337581 need remove atom 337588 need remove atom 337589 need remove atom 337599 need remove atom 337631 need remove atom 337632 need remove atom 337638 need remove atom 337640 need remove atom 337641 need remove atom 337648 need remove atom 337649 need remove atom 337656 need remove atom 337657 need remove atom 337667 need remove atom 337699 need remove atom 337700 need remove atom 337706 need remove atom 337708 need remove atom 337709 need remove atom 337716 need remove atom 337717 need remove atom 337724 need remove atom 337725 need remove atom 337735 need remove atom 337767 need remove atom 337768 need remove atom 337774 need remove atom 337776 need remove atom 337777 need remove atom 337784 need remove atom 337785 need remove atom 337792 need remove atom 337793 need remove atom 337803 need remove atom 337835 need remove atom 337836 need remove atom 337842 need remove atom 337844 need remove atom 337845 need remove atom 337852 need remove atom 337853 need remove atom 337860 need remove atom 337861 need remove atom 337871 need remove atom 337903 need remove atom 337904 need remove atom 337910 need remove atom 337912 need remove atom 337913 need remove atom 337920 need remove atom 337921 need remove atom 337928 need remove atom 337929 need remove atom 337939 need remove atom 337971 need remove atom 337972 need remove atom 337978 need remove atom 337980 need remove atom 337981 need remove atom 337988 need remove atom 337989 need remove atom 337996 need remove atom 337997 need remove atom 338007 need remove atom 338039 need remove atom 338040 need remove atom 338046 need remove atom 338048 need remove atom 338049 need remove atom 338056 need remove atom 338057 need remove atom 338064 need remove atom 338065 need remove atom 338075 need remove atom 338107 need remove atom 338108 need remove atom 338114 need remove atom 338116 need remove atom 338117 need remove atom 338124 need remove atom 338125 need remove atom 338132 need remove atom 338133 need remove atom 338143 need remove atom 338175 need remove atom 338176 need remove atom 338182 need remove atom 338184 need remove atom 338185 need remove atom 338192 need remove atom 338193 need remove atom 338200 need remove atom 338201 need remove atom 338211 need remove atom 338243 need remove atom 338244 need remove atom 338250 need remove atom 338252 need remove atom 338253 need remove atom 338260 need remove atom 338261 need remove atom 338268 need remove atom 338269 need remove atom 338279 need remove atom 338311 need remove atom 338312 need remove atom 338318 need remove atom 338320 need remove atom 338321 need remove atom 338328 need remove atom 338329 need remove atom 338336 need remove atom 338337 need remove atom 338347 need remove atom 338379 need remove atom 338380 need remove atom 338386 need remove atom 338388 need remove atom 338389 need remove atom 338396 need remove atom 338397 need remove atom 338404 need remove atom 338405 need remove atom 338415 need remove atom 338447 need remove atom 338448 need remove atom 338454 need remove atom 338456 need remove atom 338457 need remove atom 338464 need remove atom 338465 need remove atom 338472 need remove atom 338473 need remove atom 338483 need remove atom 338515 need remove atom 338516 need remove atom 338522 need remove atom 338524 need remove atom 338525 need remove atom 338532 need remove atom 338533 need remove atom 338540 need remove atom 338541 need remove atom 338551 need remove atom 338583 need remove atom 338584 need remove atom 338590 need remove atom 338592 need remove atom 338593 need remove atom 338600 need remove atom 338601 need remove atom 338608 need remove atom 338609 need remove atom 338619 need remove atom 338651 need remove atom 338652 need remove atom 338658 need remove atom 338660 need remove atom 338661 need remove atom 338668 need remove atom 338669 need remove atom 338676 need remove atom 338677 need remove atom 338687 need remove atom 338719 need remove atom 338720 need remove atom 338726 need remove atom 338728 need remove atom 338729 need remove atom 338736 need remove atom 338737 need remove atom 338744 need remove atom 338745 need remove atom 338755 need remove atom 338787 need remove atom 338788 need remove atom 338794 need remove atom 338796 need remove atom 338797 need remove atom 338804 need remove atom 338805 need remove atom 338812 need remove atom 338813 need remove atom 338823 need remove atom 338855 need remove atom 338856 need remove atom 338862 need remove atom 338864 need remove atom 338865 need remove atom 338872 need remove atom 338873 need remove atom 338880 need remove atom 338881 need remove atom 338891 need remove atom 338923 need remove atom 338924 need remove atom 338930 need remove atom 338932 need remove atom 338933 need remove atom 338940 need remove atom 338941 need remove atom 338948 need remove atom 338949 need remove atom 338959 need remove atom 338991 need remove atom 338992 need remove atom 338998 need remove atom 339000 need remove atom 339001 need remove atom 339008 need remove atom 339009 need remove atom 339016 need remove atom 339017 need remove atom 339027 need remove atom 339059 need remove atom 339060 need remove atom 339066 need remove atom 339068 need remove atom 339069 need remove atom 339076 need remove atom 339077 need remove atom 339084 need remove atom 339085 need remove atom 339095 need remove atom 339127 need remove atom 339128 need remove atom 339134 need remove atom 339136 need remove atom 339137 need remove atom 339144 need remove atom 339145 need remove atom 339152 need remove atom 339153 need remove atom 339163 need remove atom 339195 need remove atom 339196 need remove atom 339202 need remove atom 339204 need remove atom 339205 need remove atom 339212 need remove atom 339213 need remove atom 339220 need remove atom 339221 need remove atom 339231 need remove atom 339263 need remove atom 339264 need remove atom 339270 need remove atom 339272 need remove atom 339273 need remove atom 339280 need remove atom 339281 need remove atom 339288 need remove atom 339289 need remove atom 339299 need remove atom 339331 need remove atom 339332 need remove atom 339338 need remove atom 339340 need remove atom 339341 need remove atom 339348 need remove atom 339349 need remove atom 339356 need remove atom 339357 need remove atom 339367 need remove atom 339399 need remove atom 339400 need remove atom 339406 need remove atom 339408 need remove atom 339409 need remove atom 339416 need remove atom 339417 need remove atom 339424 need remove atom 339425 need remove atom 339435 need remove atom 339467 need remove atom 339468 need remove atom 339474 need remove atom 339476 need remove atom 339477 need remove atom 339484 need remove atom 339485 need remove atom 339492 need remove atom 339493 need remove atom 339503 need remove atom 339535 need remove atom 339536 need remove atom 339542 need remove atom 339544 need remove atom 339545 need remove atom 339552 need remove atom 339553 need remove atom 339560 need remove atom 339561 need remove atom 339571 need remove atom 339603 need remove atom 339604 need remove atom 339610 need remove atom 339612 need remove atom 339613 need remove atom 339620 need remove atom 339621 need remove atom 339628 need remove atom 339629 need remove atom 339639 need remove atom 339671 need remove atom 339672 need remove atom 339678 need remove atom 339680 need remove atom 339681 need remove atom 339688 need remove atom 339689 need remove atom 339696 need remove atom 339697 need remove atom 339707 need remove atom 339739 need remove atom 339740 need remove atom 339746 need remove atom 339748 need remove atom 339749 need remove atom 339756 need remove atom 339757 need remove atom 339764 need remove atom 339765 need remove atom 339775 need remove atom 339807 need remove atom 339808 need remove atom 339814 need remove atom 339816 need remove atom 339817 need remove atom 339824 need remove atom 339825 need remove atom 339832 need remove atom 339833 need remove atom 339843 need remove atom 339875 need remove atom 339876 need remove atom 339882 need remove atom 339884 need remove atom 339885 need remove atom 339892 need remove atom 339893 need remove atom 339900 need remove atom 339901 need remove atom 339911 need remove atom 339943 need remove atom 339944 need remove atom 339950 need remove atom 339952 need remove atom 339953 need remove atom 339960 need remove atom 339961 need remove atom 339968 need remove atom 339969 need remove atom 339979 need remove atom 340011 need remove atom 340012 need remove atom 340018 need remove atom 340020 need remove atom 340021 need remove atom 340028 need remove atom 340029 need remove atom 340036 need remove atom 340037 need remove atom 340047 need remove atom 340079 need remove atom 340080 need remove atom 340086 need remove atom 340088 need remove atom 340089 need remove atom 340096 need remove atom 340097 need remove atom 340104 need remove atom 340105 need remove atom 340115 need remove atom 340147 need remove atom 340148 need remove atom 340154 need remove atom 340156 need remove atom 340157 need remove atom 340164 need remove atom 340165 need remove atom 340172 need remove atom 340173 need remove atom 340183 need remove atom 340215 need remove atom 340216 need remove atom 340222 need remove atom 340224 need remove atom 340225 need remove atom 340232 need remove atom 340233 need remove atom 340240 need remove atom 340241 need remove atom 340251 need remove atom 340283 need remove atom 340284 need remove atom 340290 need remove atom 340292 need remove atom 340293 need remove atom 340300 need remove atom 340301 need remove atom 340308 need remove atom 340309 need remove atom 340319 need remove atom 340351 need remove atom 340352 need remove atom 340358 need remove atom 340360 need remove atom 340361 need remove atom 340368 need remove atom 340369 need remove atom 340376 need remove atom 340377 need remove atom 340387 need remove atom 340419 need remove atom 340420 need remove atom 340426 need remove atom 340428 need remove atom 340429 need remove atom 340436 need remove atom 340437 need remove atom 340444 need remove atom 340445 need remove atom 340455 need remove atom 340487 need remove atom 340488 need remove atom 340494 need remove atom 340496 need remove atom 340497 need remove atom 340504 need remove atom 340505 need remove atom 340512 need remove atom 340513 need remove atom 340523 need remove atom 340555 need remove atom 340556 need remove atom 340562 need remove atom 340564 need remove atom 340565 need remove atom 340572 need remove atom 340573 need remove atom 340580 need remove atom 340581 need remove atom 340591 need remove atom 340623 need remove atom 340624 need remove atom 340630 need remove atom 340632 need remove atom 340633 need remove atom 340640 need remove atom 340641 need remove atom 340648 need remove atom 340649 need remove atom 340659 need remove atom 340691 need remove atom 340692 need remove atom 340698 need remove atom 340700 need remove atom 340701 need remove atom 340708 need remove atom 340709 need remove atom 340716 need remove atom 340717 need remove atom 340727 need remove atom 340759 need remove atom 340760 need remove atom 340766 need remove atom 340768 need remove atom 340769 need remove atom 340776 need remove atom 340777 need remove atom 340784 need remove atom 340785 need remove atom 340795 need remove atom 340827 need remove atom 340828 need remove atom 340834 need remove atom 340836 need remove atom 340837 need remove atom 340844 need remove atom 340845 need remove atom 340852 need remove atom 340853 need remove atom 340863 need remove atom 340895 need remove atom 340896 need remove atom 340902 need remove atom 340904 need remove atom 340905 need remove atom 340912 need remove atom 340913 need remove atom 340920 need remove atom 340921 need remove atom 340931 need remove atom 340963 need remove atom 340964 need remove atom 340970 need remove atom 340972 need remove atom 340973 need remove atom 340980 need remove atom 340981 need remove atom 340988 need remove atom 340989 need remove atom 340999 need remove atom 341031 need remove atom 341032 need remove atom 341038 need remove atom 341040 need remove atom 341041 need remove atom 341048 need remove atom 341049 need remove atom 341056 need remove atom 341057 need remove atom 341067 need remove atom 341099 need remove atom 341100 need remove atom 341106 need remove atom 341108 need remove atom 341109 need remove atom 341116 need remove atom 341117 need remove atom 341124 need remove atom 341125 need remove atom 341135 need remove atom 341167 need remove atom 341168 need remove atom 341174 need remove atom 341176 need remove atom 341177 need remove atom 341184 need remove atom 341185 need remove atom 341192 need remove atom 341193 need remove atom 341203 need remove atom 341235 need remove atom 341236 need remove atom 341242 need remove atom 341244 need remove atom 341245 need remove atom 341252 need remove atom 341253 need remove atom 341260 need remove atom 341261 need remove atom 341271 need remove atom 341303 need remove atom 341304 need remove atom 341310 need remove atom 341312 need remove atom 341313 need remove atom 341320 need remove atom 341321 need remove atom 341328 need remove atom 341329 need remove atom 341339 need remove atom 341371 need remove atom 341372 need remove atom 341378 need remove atom 341380 need remove atom 341381 need remove atom 341388 need remove atom 341389 need remove atom 341396 need remove atom 341397 need remove atom 341407 need remove atom 341439 need remove atom 341440 need remove atom 341446 need remove atom 341448 need remove atom 341449 need remove atom 341456 need remove atom 341457 need remove atom 341464 need remove atom 341465 need remove atom 341475 need remove atom 341507 need remove atom 341508 need remove atom 341514 need remove atom 341516 need remove atom 341517 need remove atom 341524 need remove atom 341525 need remove atom 341532 need remove atom 341533 need remove atom 341543 need remove atom 341575 need remove atom 341576 need remove atom 341582 need remove atom 341584 need remove atom 341585 need remove atom 341592 need remove atom 341593 need remove atom 341600 need remove atom 341601 need remove atom 341611 need remove atom 341643 need remove atom 341644 need remove atom 341650 need remove atom 341652 need remove atom 341653 need remove atom 341660 need remove atom 341661 need remove atom 341668 need remove atom 341669 need remove atom 341679 need remove atom 341711 need remove atom 341712 need remove atom 341718 need remove atom 341720 need remove atom 341721 need remove atom 341728 need remove atom 341729 need remove atom 341736 need remove atom 341737 need remove atom 341747 need remove atom 341779 need remove atom 341780 need remove atom 341786 need remove atom 341788 need remove atom 341789 need remove atom 341796 need remove atom 341797 need remove atom 341804 need remove atom 341805 need remove atom 341815 need remove atom 341847 need remove atom 341848 need remove atom 341854 need remove atom 341856 need remove atom 341857 need remove atom 341864 need remove atom 341865 need remove atom 341872 need remove atom 341873 need remove atom 341883 need remove atom 341915 need remove atom 341916 need remove atom 341922 need remove atom 341924 need remove atom 341925 need remove atom 341932 need remove atom 341933 need remove atom 341940 need remove atom 341941 need remove atom 341951 need remove atom 341983 need remove atom 341984 need remove atom 341990 need remove atom 341992 need remove atom 341993 need remove atom 342000 need remove atom 342001 need remove atom 342008 need remove atom 342009 need remove atom 342019 need remove atom 342051 need remove atom 342052 need remove atom 342058 need remove atom 342060 need remove atom 342061 need remove atom 342068 need remove atom 342069 need remove atom 342076 need remove atom 342077 need remove atom 342087 need remove atom 342119 need remove atom 342120 need remove atom 342126 need remove atom 342128 need remove atom 342129 need remove atom 342136 need remove atom 342137 need remove atom 342144 need remove atom 342145 need remove atom 342155 need remove atom 342187 need remove atom 342188 need remove atom 342194 need remove atom 342196 need remove atom 342197 need remove atom 342204 need remove atom 342205 need remove atom 342212 need remove atom 342213 need remove atom 342223 need remove atom 342255 need remove atom 342256 need remove atom 342262 need remove atom 342264 need remove atom 342265 need remove atom 342272 need remove atom 342273 need remove atom 342280 need remove atom 342281 need remove atom 342291 need remove atom 342323 need remove atom 342324 need remove atom 342330 need remove atom 342332 need remove atom 342333 need remove atom 342340 need remove atom 342341 need remove atom 342348 need remove atom 342349 need remove atom 342359 need remove atom 342391 need remove atom 342392 need remove atom 342398 need remove atom 342400 need remove atom 342401 need remove atom 342408 need remove atom 342409 need remove atom 342416 need remove atom 342417 need remove atom 342427 need remove atom 342459 need remove atom 342460 need remove atom 342466 need remove atom 342468 need remove atom 342469 need remove atom 342476 need remove atom 342477 need remove atom 342484 need remove atom 342485 need remove atom 342495 need remove atom 342527 need remove atom 342528 need remove atom 342534 need remove atom 342536 need remove atom 342537 need remove atom 342544 need remove atom 342545 need remove atom 342552 need remove atom 342553 need remove atom 342563 need remove atom 342595 need remove atom 342596 need remove atom 342602 need remove atom 342604 need remove atom 342605 need remove atom 342612 need remove atom 342613 need remove atom 342620 need remove atom 342621 need remove atom 342631 need remove atom 342663 need remove atom 342664 need remove atom 342670 need remove atom 342672 need remove atom 342673 need remove atom 342680 need remove atom 342681 need remove atom 342688 need remove atom 342689 need remove atom 342699 need remove atom 342731 need remove atom 342732 need remove atom 342738 need remove atom 342740 need remove atom 342741 need remove atom 342748 need remove atom 342749 need remove atom 342756 need remove atom 342757 need remove atom 342767 need remove atom 342799 need remove atom 342800 need remove atom 342806 need remove atom 342808 need remove atom 342809 need remove atom 342816 need remove atom 342817 need remove atom 342824 need remove atom 342825 need remove atom 342835 need remove atom 342867 need remove atom 342868 need remove atom 342874 need remove atom 342876 need remove atom 342877 need remove atom 342884 need remove atom 342885 need remove atom 342892 need remove atom 342893 need remove atom 342903 need remove atom 342935 need remove atom 342936 need remove atom 342942 need remove atom 342944 need remove atom 342945 need remove atom 342952 need remove atom 342953 need remove atom 342960 need remove atom 342961 need remove atom 342971 need remove atom 343003 need remove atom 343004 need remove atom 343010 need remove atom 343012 need remove atom 343013 need remove atom 343020 need remove atom 343021 need remove atom 343028 need remove atom 343029 need remove atom 343039 need remove atom 343071 need remove atom 343072 need remove atom 343078 need remove atom 343080 need remove atom 343081 need remove atom 343088 need remove atom 343089 need remove atom 343096 need remove atom 343097 need remove atom 343107 need remove atom 343139 need remove atom 343140 need remove atom 343146 need remove atom 343148 need remove atom 343149 need remove atom 343156 need remove atom 343157 need remove atom 343164 need remove atom 343165 need remove atom 343175 [I] need removenum=3255 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4620136039e-01 1.7122419856e-01 5.9161323703e-02 dub= -5.7284450815e-01 1.7122801691e-01 -6.0246477451e-02 duc= 5.4620291474e-01 -1.7342773024e-01 5.9161513554e-02 [I] overall tilt ux= -1.1190458685e+00 3.8183436203e-06 -1.1940780115e-01 uy= 1.5543473080e-06 -3.4465192881e-01 1.8985029590e-07 [I] storedr[0]= -1.3738676338e-02 -1.1002319412e-03 -4.1489974408e-04 [I] originally 664020 atoms [I] insert 0 atoms [I] now 664020 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 664020 atoms [I] remove 3255 atoms [I] now 660765 atoms [I] NP=660765 n=660765 [I] ASSIGN finalcnfile = dipole_8.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [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 = Sat Aug 26 21:23:16 2023 CPU time spent: 56.686393 s {"realtime":38411.94,"usertime":36799.00,"systime":113.02,"memmax":499592,"memavg":0}