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 = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=3.690817e+01 pxpb=0.000000e+00 pypb=5.370928e+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= 5.4615111915e-01 1.7372990913e-01 5.8763406195e-02 dub= -5.7252744569e-01 1.7373322180e-01 -5.9728049849e-02 duc= 5.4615272583e-01 -1.7584106886e-01 5.8763595951e-02 [I] overall tilt ux= -1.1186785648e+00 3.3126743963e-06 -1.1849145604e-01 uy= 1.6066807335e-06 -3.4957097799e-01 1.8975604977e-07 [I] storedr[0]= -1.6133358296e-02 -1.0565857279e-03 5.4674350498e-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: 0.144026 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 11:19:39 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=5.536225e+01 pxpb=0.000000e+00 pypb=8.503969e+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= 5.5369682281e-01 1.7115318007e-01 6.0186084389e-02 dub= -5.8088702807e-01 1.7115741430e-01 -6.1362114220e-02 duc= 5.5369836296e-01 -1.7345027267e-01 6.0186276596e-02 [I] overall tilt ux= -1.1345838509e+00 4.2342343067e-06 -1.2154819861e-01 uy= 1.5401448761e-06 -3.4460345273e-01 1.9220734900e-07 [I] storedr[0]= -1.5798863193e-02 -1.1483972898e-03 2.5440035986e-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 11:19:39 2023 CPU time spent: 0.331180 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 11:53:37 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=5.536225e+01 pxpb=0.000000e+00 pypb=8.503969e+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= 5.5369682281e-01 1.7115318007e-01 6.0186084389e-02 dub= -5.8088702807e-01 1.7115741430e-01 -6.1362114220e-02 duc= 5.5369836296e-01 -1.7345027267e-01 6.0186276596e-02 [I] overall tilt ux= -1.1345838509e+00 4.2342343067e-06 -1.2154819861e-01 uy= 1.5401448761e-06 -3.4460345273e-01 1.9220734900e-07 [I] storedr[0]= -1.5798863193e-02 -1.1483972898e-03 2.5440035986e-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 11:53:38 2023 CPU time spent: 0.634250 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 13:02:21 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=7.381634e+01 pxpb=0.000000e+00 pypb=1.118943e+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= 5.5188698603e-01 1.7178541501e-01 5.9840137142e-02 dub= -5.7889457119e-01 1.7178943700e-01 -6.0965085937e-02 duc= 5.5188854304e-01 -1.7403708336e-01 5.9840328834e-02 [I] overall tilt ux= -1.1307815572e+00 4.0219930666e-06 -1.2080522308e-01 uy= 1.5570095082e-06 -3.4582249837e-01 1.9169212150e-07 [I] storedr[0]= -1.5117599045e-02 -1.1252713845e-03 -8.8797274726e-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 13:02:23 2023 CPU time spent: 1.128576 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 13:49:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=9.227042e+01 pxpb=0.000000e+00 pypb=1.387490e+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= 5.5077728773e-01 1.7216867233e-01 5.9629519113e-02 dub= -5.7766887319e-01 1.7217256131e-01 -6.0723260634e-02 duc= 5.5077885480e-01 -1.7439274968e-01 5.9629710466e-02 [I] overall tilt ux= -1.1284461609e+00 3.8889807416e-06 -1.2035277975e-01 uy= 1.5670680849e-06 -3.4656142200e-01 1.9135274797e-07 [I] storedr[0]= -1.4716427686e-02 -1.1112350693e-03 -1.6128204602e-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 13:49:49 2023 CPU time spent: 1.762073 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 14:06:41 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=1.107245e+02 pxpb=0.000000e+00 pypb=1.656036e+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 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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= 5.5002733183e-01 1.7242577938e-01 5.9487815354e-02 dub= -5.7683882247e-01 1.7242957727e-01 -6.0560517011e-02 duc= 5.5002890557e-01 -1.7463132161e-01 5.9488006468e-02 [I] overall tilt ux= -1.1268661543e+00 3.7978953049e-06 -1.2004833237e-01 uy= 1.5737441658e-06 -3.4705710099e-01 1.9111355886e-07 [I] storedr[0]= -1.4452645359e-02 -1.1018115567e-03 -2.1128762044e-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 14:06:45 2023 CPU time spent: 3.805458 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 14:34:26 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=1.291786e+02 pxpb=0.000000e+00 pypb=1.924582e+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 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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= 5.4948659607e-01 1.7261020172e-01 5.9385958963e-02 dub= -5.7623949671e-01 1.7261393336e-01 -6.0443516349e-02 duc= 5.4948817457e-01 -1.7480243521e-01 5.9386149899e-02 [I] overall tilt ux= -1.1257260928e+00 3.7316382934e-06 -1.1982947531e-01 uy= 1.5784967934e-06 -3.4741263693e-01 1.9093626257e-07 [I] storedr[0]= -1.4266188973e-02 -1.0950485137e-03 -2.4784250777e-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 14:34:31 2023 CPU time spent: 5.212257 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 14:56:38 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=1.476327e+02 pxpb=0.000000e+00 pypb=2.193129e+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 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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= 5.4907825053e-01 1.7274893782e-01 5.9309214383e-02 dub= -5.7578644394e-01 1.7275261911e-01 -6.0355349979e-02 duc= 5.4907983258e-01 -1.7493115173e-01 5.9309405182e-02 [I] overall tilt ux= -1.1248646945e+00 3.6812856584e-06 -1.1966456436e-01 uy= 1.5820519197e-06 -3.4768008955e-01 1.9079972200e-07 [I] storedr[0]= -1.4127482674e-02 -1.0899588925e-03 -2.7572103801e-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 14:56:48 2023 CPU time spent: 9.041926 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 15:50:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=1.660868e+02 pxpb=0.000000e+00 pypb=2.506433e+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 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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= 5.5127272592e-01 1.7199797738e-01 5.9723412606e-02 dub= -5.7821647425e-01 1.7200192601e-01 -6.0831076088e-02 duc= 5.5127428852e-01 -1.7423434869e-01 5.9723604112e-02 [I] overall tilt ux= -1.1294892002e+00 3.9486293926e-06 -1.2055448869e-01 uy= 1.5626038433e-06 -3.4623232607e-01 1.9150643046e-07 [I] storedr[0]= -1.4182524886e-02 -1.1168523671e-03 -3.4107889202e-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 15:50:25 2023 CPU time spent: 11.615769 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 15:56:53 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [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) = 0.28101794975058 [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= 2.7138360166e+00 0.0000000000e+00 3.8379437008e-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=2.7138360166135 by=0 pxpa=1.845408e+02 pxpb=0.000000e+00 pypb=2.774979e+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 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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= 5.5077728773e-01 1.7216867233e-01 5.9629519113e-02 dub= -5.7766887319e-01 1.7217256131e-01 -6.0723260634e-02 duc= 5.5077885480e-01 -1.7439274968e-01 5.9629710466e-02 [I] overall tilt ux= -1.1284461609e+00 3.8889807409e-06 -1.2035277975e-01 uy= 1.5670680849e-06 -3.4656142200e-01 1.9135274790e-07 [I] storedr[0]= -1.4080713916e-02 -1.1106662375e-03 -3.5391983263e-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 15:57:13 2023 CPU time spent: 17.881815 s {"realtime":17719.96,"usertime":8922.06,"systime":35.66,"memmax":168192,"memavg":0}