QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters' [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 = Tue May 16 11:41:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 12 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=1152 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0625 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.2500000000e-02 -0.0000000000e+00 -1.6666666667e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=3.552504e+01 pxpb=0.000000e+00 pypb=5.328757e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 614 need remove atom 618 need remove atom 622 need remove atom 626 need remove atom 627 need remove atom 630 need remove atom 631 need remove atom 634 need remove atom 635 need remove atom 638 need remove atom 639 need remove atom 642 need remove atom 643 need remove atom 646 need remove atom 647 need remove atom 650 need remove atom 651 need remove atom 654 need remove atom 655 need remove atom 658 need remove atom 659 need remove atom 662 need remove atom 663 need remove atom 666 need remove atom 667 need remove atom 670 need remove atom 671 need remove atom 674 need remove atom 675 need remove atom 678 need remove atom 679 need remove atom 682 need remove atom 683 need remove atom 687 need remove atom 691 need remove atom 695 [I] need removenum=36 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018249e-06 4.9175893225e-01 uy= 1.2842578873e-06 -2.8439264317e-01 -7.8232780504e-07 [I] storedr[0]= -2.1897202433e-02 -9.1239999387e-04 -1.4161493829e-02 [I] originally 1152 atoms [I] insert 0 atoms [I] now 1152 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1152 atoms [I] remove 36 atoms [I] now 1116 atoms [I] NP=1116 n=1116 [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 = Tue May 16 11:41:12 2023 CPU time spent: 0.740006 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 = Tue May 16 11:42:46 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 12 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=1536 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0625 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.2500000000e-02 -0.0000000000e+00 -1.2500000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=3.552504e+01 pxpb=0.000000e+00 pypb=5.328757e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 818 need remove atom 822 need remove atom 826 need remove atom 830 need remove atom 834 need remove atom 835 need remove atom 838 need remove atom 839 need remove atom 842 need remove atom 843 need remove atom 846 need remove atom 847 need remove atom 850 need remove atom 851 need remove atom 854 need remove atom 855 need remove atom 858 need remove atom 859 need remove atom 862 need remove atom 863 need remove atom 866 need remove atom 867 need remove atom 870 need remove atom 871 need remove atom 874 need remove atom 875 need remove atom 878 need remove atom 879 need remove atom 882 need remove atom 883 need remove atom 886 need remove atom 887 need remove atom 890 need remove atom 891 need remove atom 894 need remove atom 895 need remove atom 898 need remove atom 899 need remove atom 902 need remove atom 903 need remove atom 906 need remove atom 907 need remove atom 910 need remove atom 911 need remove atom 915 need remove atom 919 need remove atom 923 need remove atom 927 [I] need removenum=48 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018249e-06 4.9175893225e-01 uy= 1.2842578873e-06 -2.8439264317e-01 -7.8232780504e-07 [I] storedr[0]= -2.1897202433e-02 -9.1239999387e-04 -1.4161493829e-02 [I] originally 1536 atoms [I] insert 0 atoms [I] now 1536 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1536 atoms [I] remove 48 atoms [I] now 1488 atoms [I] NP=1488 n=1488 [I] ASSIGN finalcnfile = dipole_1.1.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.1.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.1.lammps [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 = Tue May 16 11:42:47 2023 CPU time spent: 0.981320 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 = Tue May 16 11:44:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 14 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=2016 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.055555555555556 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.5555555556e-02 -0.0000000000e+00 -1.2500000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=3.996567e+01 pxpb=0.000000e+00 pypb=6.216883e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 960 need remove atom 961 need remove atom 964 need remove atom 965 need remove atom 968 need remove atom 969 need remove atom 972 need remove atom 973 need remove atom 976 need remove atom 977 need remove atom 980 need remove atom 981 need remove atom 984 need remove atom 985 need remove atom 988 need remove atom 989 need remove atom 992 need remove atom 993 need remove atom 996 need remove atom 997 need remove atom 1000 need remove atom 1001 need remove atom 1004 need remove atom 1005 need remove atom 1008 need remove atom 1009 need remove atom 1012 need remove atom 1013 need remove atom 1016 need remove atom 1017 need remove atom 1020 need remove atom 1021 need remove atom 1024 need remove atom 1025 need remove atom 1028 need remove atom 1029 need remove atom 1032 need remove atom 1033 need remove atom 1036 need remove atom 1037 need remove atom 1040 need remove atom 1041 need remove atom 1044 need remove atom 1045 need remove atom 1048 need remove atom 1049 need remove atom 1052 need remove atom 1053 need remove atom 1056 need remove atom 1057 need remove atom 1060 need remove atom 1061 need remove atom 1064 need remove atom 1065 need remove atom 1068 need remove atom 1069 [I] need removenum=56 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5419149188e-01 1.3987863618e-01 -2.4754616452e-01 dub= -4.7654119790e-01 1.3988222578e-01 2.5255410304e-01 duc= 4.5419273829e-01 -1.4179073890e-01 -2.4754695258e-01 [I] overall tilt ux= -9.3073268977e-01 3.5896041098e-06 5.0010026756e-01 uy= 1.2464189432e-06 -2.8166937507e-01 -7.8806604650e-07 [I] storedr[0]= -2.1503793443e-02 -9.6172638448e-04 -1.1021809964e-02 [I] originally 2016 atoms [I] insert 0 atoms [I] now 2016 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2016 atoms [I] remove 56 atoms [I] now 1960 atoms [I] NP=1960 n=1960 [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 = Tue May 16 11:44:36 2023 CPU time spent: 1.241750 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 = Tue May 16 11:48:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=2400 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.05 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.0000000000e-02 -0.0000000000e+00 -1.2500000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=4.440630e+01 pxpb=0.000000e+00 pypb=6.660946e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1266 need remove atom 1267 need remove atom 1270 need remove atom 1271 need remove atom 1274 need remove atom 1275 need remove atom 1278 need remove atom 1279 need remove atom 1282 need remove atom 1283 need remove atom 1286 need remove atom 1287 need remove atom 1290 need remove atom 1291 need remove atom 1294 need remove atom 1295 need remove atom 1298 need remove atom 1299 need remove atom 1302 need remove atom 1303 need remove atom 1306 need remove atom 1307 need remove atom 1310 need remove atom 1311 need remove atom 1314 need remove atom 1315 need remove atom 1318 need remove atom 1319 need remove atom 1322 need remove atom 1323 need remove atom 1326 need remove atom 1327 need remove atom 1330 need remove atom 1331 need remove atom 1334 need remove atom 1335 need remove atom 1338 need remove atom 1339 need remove atom 1342 need remove atom 1343 need remove atom 1346 need remove atom 1347 need remove atom 1350 need remove atom 1351 need remove atom 1354 need remove atom 1355 need remove atom 1358 need remove atom 1359 need remove atom 1362 need remove atom 1363 need remove atom 1366 need remove atom 1367 need remove atom 1370 need remove atom 1371 need remove atom 1374 need remove atom 1375 need remove atom 1379 need remove atom 1383 need remove atom 1387 need remove atom 1391 [I] need removenum=60 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018251e-06 4.9175893225e-01 uy= 1.2842578876e-06 -2.8439264317e-01 -7.8232780509e-07 [I] storedr[0]= -1.9713331299e-02 -9.1086410467e-04 -1.1004622814e-02 [I] originally 2400 atoms [I] insert 0 atoms [I] now 2400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2400 atoms [I] remove 60 atoms [I] now 2340 atoms [I] NP=2340 n=2340 [I] ASSIGN finalcnfile = dipole_1.3.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.3.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.3.lammps [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 = Tue May 16 11:48:23 2023 CPU time spent: 1.519364 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 = Tue May 16 11:54:29 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=3000 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.05 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.1 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.0000000000e-02 -0.0000000000e+00 -1.0000000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=4.440630e+01 pxpb=0.000000e+00 pypb=6.660946e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1582 need remove atom 1583 need remove atom 1586 need remove atom 1587 need remove atom 1590 need remove atom 1591 need remove atom 1594 need remove atom 1595 need remove atom 1598 need remove atom 1599 need remove atom 1602 need remove atom 1603 need remove atom 1606 need remove atom 1607 need remove atom 1610 need remove atom 1611 need remove atom 1614 need remove atom 1615 need remove atom 1618 need remove atom 1619 need remove atom 1622 need remove atom 1623 need remove atom 1626 need remove atom 1627 need remove atom 1630 need remove atom 1631 need remove atom 1634 need remove atom 1635 need remove atom 1638 need remove atom 1639 need remove atom 1642 need remove atom 1643 need remove atom 1646 need remove atom 1647 need remove atom 1650 need remove atom 1651 need remove atom 1654 need remove atom 1655 need remove atom 1658 need remove atom 1659 need remove atom 1662 need remove atom 1663 need remove atom 1666 need remove atom 1667 need remove atom 1670 need remove atom 1671 need remove atom 1674 need remove atom 1675 need remove atom 1678 need remove atom 1679 need remove atom 1682 need remove atom 1683 need remove atom 1686 need remove atom 1687 need remove atom 1690 need remove atom 1691 need remove atom 1694 need remove atom 1695 need remove atom 1698 need remove atom 1699 need remove atom 1702 need remove atom 1703 need remove atom 1706 need remove atom 1707 need remove atom 1710 need remove atom 1711 need remove atom 1714 need remove atom 1715 need remove atom 1718 need remove atom 1719 need remove atom 1723 need remove atom 1727 need remove atom 1731 need remove atom 1735 need remove atom 1739 [I] need removenum=75 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018251e-06 4.9175893225e-01 uy= 1.2842578876e-06 -2.8439264317e-01 -7.8232780509e-07 [I] storedr[0]= -1.9713331299e-02 -9.1086410467e-04 -1.1004622814e-02 [I] originally 3000 atoms [I] insert 0 atoms [I] now 3000 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3000 atoms [I] remove 75 atoms [I] now 2925 atoms [I] NP=2925 n=2925 [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 = Tue May 16 11:54:31 2023 CPU time spent: 1.925132 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 = Tue May 16 11:59:25 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 16 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=3520 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.045454545454545 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.1 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.5454545455e-02 -0.0000000000e+00 -1.0000000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=4.884693e+01 pxpb=0.000000e+00 pypb=7.105009e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1681 need remove atom 1685 need remove atom 1689 need remove atom 1693 need remove atom 1697 need remove atom 1700 need remove atom 1701 need remove atom 1704 need remove atom 1705 need remove atom 1708 need remove atom 1709 need remove atom 1712 need remove atom 1713 need remove atom 1716 need remove atom 1717 need remove atom 1720 need remove atom 1721 need remove atom 1724 need remove atom 1725 need remove atom 1728 need remove atom 1729 need remove atom 1732 need remove atom 1733 need remove atom 1736 need remove atom 1737 need remove atom 1740 need remove atom 1741 need remove atom 1744 need remove atom 1745 need remove atom 1748 need remove atom 1749 need remove atom 1752 need remove atom 1753 need remove atom 1756 need remove atom 1757 need remove atom 1760 need remove atom 1761 need remove atom 1764 need remove atom 1765 need remove atom 1768 need remove atom 1769 need remove atom 1772 need remove atom 1773 need remove atom 1776 need remove atom 1777 need remove atom 1780 need remove atom 1781 need remove atom 1784 need remove atom 1785 need remove atom 1788 need remove atom 1789 need remove atom 1792 need remove atom 1793 need remove atom 1796 need remove atom 1797 need remove atom 1800 need remove atom 1801 need remove atom 1804 need remove atom 1805 need remove atom 1808 need remove atom 1809 need remove atom 1812 need remove atom 1813 need remove atom 1816 need remove atom 1817 need remove atom 1820 need remove atom 1821 need remove atom 1824 need remove atom 1825 need remove atom 1828 need remove atom 1829 need remove atom 1832 need remove atom 1833 need remove atom 1836 need remove atom 1837 need remove atom 1840 need remove atom 1844 need remove atom 1848 need remove atom 1852 need remove atom 1856 [I] need removenum=80 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.4656793677e-01 1.4248332690e-01 -2.4033542936e-01 dub= -4.6810993709e-01 1.4248599743e-01 2.4427405454e-01 duc= 4.4656925129e-01 -1.4420675758e-01 -2.4033620550e-01 [I] overall tilt ux= -9.1467787386e-01 2.6705380538e-06 4.8460948390e-01 uy= 1.3145132703e-06 -2.8669008447e-01 -7.7613979743e-07 [I] storedr[0]= -1.8181566532e-02 -8.6730929471e-04 -1.0878231652e-02 [I] originally 3520 atoms [I] insert 0 atoms [I] now 3520 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3520 atoms [I] remove 80 atoms [I] now 3440 atoms [I] NP=3440 n=3440 [I] ASSIGN finalcnfile = dipole_1.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.5.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 = Tue May 16 11:59:27 2023 CPU time spent: 2.241737 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 = Tue May 16 12:06:14 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=4320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.041666666666667 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.1 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.1666666667e-02 -0.0000000000e+00 -1.0000000000e-01 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=5.328757e+01 pxpb=0.000000e+00 pypb=7.993135e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2262 need remove atom 2263 need remove atom 2266 need remove atom 2267 need remove atom 2270 need remove atom 2271 need remove atom 2274 need remove atom 2275 need remove atom 2278 need remove atom 2279 need remove atom 2282 need remove atom 2283 need remove atom 2286 need remove atom 2287 need remove atom 2290 need remove atom 2291 need remove atom 2294 need remove atom 2295 need remove atom 2298 need remove atom 2299 need remove atom 2302 need remove atom 2303 need remove atom 2306 need remove atom 2307 need remove atom 2310 need remove atom 2311 need remove atom 2314 need remove atom 2315 need remove atom 2318 need remove atom 2319 need remove atom 2322 need remove atom 2323 need remove atom 2326 need remove atom 2327 need remove atom 2330 need remove atom 2331 need remove atom 2334 need remove atom 2335 need remove atom 2338 need remove atom 2339 need remove atom 2342 need remove atom 2343 need remove atom 2346 need remove atom 2347 need remove atom 2350 need remove atom 2351 need remove atom 2354 need remove atom 2355 need remove atom 2358 need remove atom 2359 need remove atom 2362 need remove atom 2363 need remove atom 2366 need remove atom 2367 need remove atom 2370 need remove atom 2371 need remove atom 2374 need remove atom 2375 need remove atom 2378 need remove atom 2379 need remove atom 2382 need remove atom 2383 need remove atom 2386 need remove atom 2387 need remove atom 2390 need remove atom 2391 need remove atom 2394 need remove atom 2395 need remove atom 2398 need remove atom 2399 need remove atom 2402 need remove atom 2403 need remove atom 2406 need remove atom 2407 need remove atom 2410 need remove atom 2411 need remove atom 2414 need remove atom 2415 need remove atom 2418 need remove atom 2419 need remove atom 2422 need remove atom 2423 need remove atom 2426 need remove atom 2427 need remove atom 2430 need remove atom 2431 need remove atom 2434 need remove atom 2435 need remove atom 2438 need remove atom 2439 [I] need removenum=90 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018258e-06 4.9175893225e-01 uy= 1.2842578871e-06 -2.8439264317e-01 -7.8232780507e-07 [I] storedr[0]= -1.8256262783e-02 -9.0974336868e-04 -8.8573855399e-03 [I] originally 4320 atoms [I] insert 0 atoms [I] now 4320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4320 atoms [I] remove 90 atoms [I] now 4230 atoms [I] NP=4230 n=4230 [I] ASSIGN finalcnfile = dipole_1.6.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.6.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.6.lammps [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 = Tue May 16 12:06:17 2023 CPU time spent: 2.695266 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 = Tue May 16 12:15:18 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 20 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=6240 [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) = 0.038461538461538 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.8461538462e-02 -0.0000000000e+00 -8.3333333333e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=5.772820e+01 pxpb=0.000000e+00 pypb=8.881261e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3001 need remove atom 3005 need remove atom 3009 need remove atom 3013 need remove atom 3017 need remove atom 3021 need remove atom 3024 need remove atom 3025 need remove atom 3028 need remove atom 3029 need remove atom 3032 need remove atom 3033 need remove atom 3036 need remove atom 3037 need remove atom 3040 need remove atom 3041 need remove atom 3044 need remove atom 3045 need remove atom 3048 need remove atom 3049 need remove atom 3052 need remove atom 3053 need remove atom 3056 need remove atom 3057 need remove atom 3060 need remove atom 3061 need remove atom 3064 need remove atom 3065 need remove atom 3068 need remove atom 3069 need remove atom 3072 need remove atom 3073 need remove atom 3076 need remove atom 3077 need remove atom 3080 need remove atom 3081 need remove atom 3084 need remove atom 3085 need remove atom 3088 need remove atom 3089 need remove atom 3092 need remove atom 3093 need remove atom 3096 need remove atom 3097 need remove atom 3100 need remove atom 3101 need remove atom 3104 need remove atom 3105 need remove atom 3108 need remove atom 3109 need remove atom 3112 need remove atom 3113 need remove atom 3116 need remove atom 3117 need remove atom 3120 need remove atom 3121 need remove atom 3124 need remove atom 3125 need remove atom 3128 need remove atom 3129 need remove atom 3132 need remove atom 3133 need remove atom 3136 need remove atom 3137 need remove atom 3140 need remove atom 3141 need remove atom 3144 need remove atom 3145 need remove atom 3148 need remove atom 3149 need remove atom 3152 need remove atom 3153 need remove atom 3156 need remove atom 3157 need remove atom 3160 need remove atom 3161 need remove atom 3164 need remove atom 3165 need remove atom 3168 need remove atom 3169 need remove atom 3172 need remove atom 3173 need remove atom 3176 need remove atom 3177 need remove atom 3180 need remove atom 3181 need remove atom 3184 need remove atom 3185 need remove atom 3188 need remove atom 3189 need remove atom 3192 need remove atom 3193 need remove atom 3196 need remove atom 3197 need remove atom 3200 need remove atom 3201 need remove atom 3204 need remove atom 3205 need remove atom 3208 need remove atom 3209 need remove atom 3212 need remove atom 3213 need remove atom 3216 need remove atom 3217 need remove atom 3220 need remove atom 3221 need remove atom 3224 need remove atom 3225 need remove atom 3228 need remove atom 3229 need remove atom 3232 need remove atom 3233 need remove atom 3236 need remove atom 3237 need remove atom 3240 need remove atom 3244 need remove atom 3248 need remove atom 3252 need remove atom 3256 need remove atom 3260 [I] need removenum=120 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5297291494e-01 1.4030789029e-01 -2.4637166834e-01 dub= -4.7520527285e-01 1.4031134134e-01 2.5120701694e-01 duc= 4.5297417307e-01 -1.4218906878e-01 -2.4637245485e-01 [I] overall tilt ux= -9.2817818779e-01 3.4510529332e-06 4.9757868528e-01 uy= 1.2581313117e-06 -2.8249695907e-01 -7.8650256857e-07 [I] storedr[0]= -1.8159451799e-02 -9.4458723556e-04 -7.2819453190e-03 [I] originally 6240 atoms [I] insert 0 atoms [I] now 6240 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 6240 atoms [I] remove 120 atoms [I] now 6120 atoms [I] NP=6120 n=6120 [I] ASSIGN finalcnfile = dipole_1.7.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.7.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.7.lammps [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 = Tue May 16 12:15:22 2023 CPU time spent: 3.864419 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 = Tue May 16 12:27:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 21 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=7056 [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) = 0.035714285714286 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.5714285714e-02 -0.0000000000e+00 -8.3333333333e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=6.216883e+01 pxpb=0.000000e+00 pypb=9.325324e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3650 need remove atom 3654 need remove atom 3658 need remove atom 3662 need remove atom 3666 need remove atom 3670 need remove atom 3674 need remove atom 3675 need remove atom 3678 need remove atom 3679 need remove atom 3682 need remove atom 3683 need remove atom 3686 need remove atom 3687 need remove atom 3690 need remove atom 3691 need remove atom 3694 need remove atom 3695 need remove atom 3698 need remove atom 3699 need remove atom 3702 need remove atom 3703 need remove atom 3706 need remove atom 3707 need remove atom 3710 need remove atom 3711 need remove atom 3714 need remove atom 3715 need remove atom 3718 need remove atom 3719 need remove atom 3722 need remove atom 3723 need remove atom 3726 need remove atom 3727 need remove atom 3730 need remove atom 3731 need remove atom 3734 need remove atom 3735 need remove atom 3738 need remove atom 3739 need remove atom 3742 need remove atom 3743 need remove atom 3746 need remove atom 3747 need remove atom 3750 need remove atom 3751 need remove atom 3754 need remove atom 3755 need remove atom 3758 need remove atom 3759 need remove atom 3762 need remove atom 3763 need remove atom 3766 need remove atom 3767 need remove atom 3770 need remove atom 3771 need remove atom 3774 need remove atom 3775 need remove atom 3778 need remove atom 3779 need remove atom 3782 need remove atom 3783 need remove atom 3786 need remove atom 3787 need remove atom 3790 need remove atom 3791 need remove atom 3794 need remove atom 3795 need remove atom 3798 need remove atom 3799 need remove atom 3802 need remove atom 3803 need remove atom 3806 need remove atom 3807 need remove atom 3810 need remove atom 3811 need remove atom 3814 need remove atom 3815 need remove atom 3818 need remove atom 3819 need remove atom 3822 need remove atom 3823 need remove atom 3826 need remove atom 3827 need remove atom 3830 need remove atom 3831 need remove atom 3834 need remove atom 3835 need remove atom 3838 need remove atom 3839 need remove atom 3842 need remove atom 3843 need remove atom 3846 need remove atom 3847 need remove atom 3850 need remove atom 3851 need remove atom 3854 need remove atom 3855 need remove atom 3858 need remove atom 3859 need remove atom 3862 need remove atom 3863 need remove atom 3866 need remove atom 3867 need remove atom 3870 need remove atom 3871 need remove atom 3874 need remove atom 3875 need remove atom 3878 need remove atom 3879 need remove atom 3882 need remove atom 3883 need remove atom 3886 need remove atom 3887 need remove atom 3890 need remove atom 3891 need remove atom 3894 need remove atom 3895 need remove atom 3898 need remove atom 3899 need remove atom 3902 need remove atom 3903 need remove atom 3906 need remove atom 3907 need remove atom 3910 need remove atom 3911 [I] need removenum=126 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018252e-06 4.9175893225e-01 uy= 1.2842578867e-06 -2.8439264317e-01 -7.8232780598e-07 [I] storedr[0]= -1.7215251247e-02 -9.0890619869e-04 -7.3057874321e-03 [I] originally 7056 atoms [I] insert 0 atoms [I] now 7056 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7056 atoms [I] remove 126 atoms [I] now 6930 atoms [I] NP=6930 n=6930 [I] ASSIGN finalcnfile = dipole_1.9.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.9.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.9.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 = Tue May 16 12:27:16 2023 CPU time spent: 4.466285 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 = Tue May 16 12:46:32 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 22 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=7920 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.033333333333333 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.3333333333e-02 -0.0000000000e+00 -8.3333333333e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=6.660946e+01 pxpb=0.000000e+00 pypb=9.769387e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3840 need remove atom 3841 need remove atom 3844 need remove atom 3845 need remove atom 3848 need remove atom 3849 need remove atom 3852 need remove atom 3853 need remove atom 3856 need remove atom 3857 need remove atom 3860 need remove atom 3861 need remove atom 3864 need remove atom 3865 need remove atom 3868 need remove atom 3869 need remove atom 3872 need remove atom 3873 need remove atom 3876 need remove atom 3877 need remove atom 3880 need remove atom 3881 need remove atom 3884 need remove atom 3885 need remove atom 3888 need remove atom 3889 need remove atom 3892 need remove atom 3893 need remove atom 3896 need remove atom 3897 need remove atom 3900 need remove atom 3901 need remove atom 3904 need remove atom 3905 need remove atom 3908 need remove atom 3909 need remove atom 3912 need remove atom 3913 need remove atom 3916 need remove atom 3917 need remove atom 3920 need remove atom 3921 need remove atom 3924 need remove atom 3925 need remove atom 3928 need remove atom 3929 need remove atom 3932 need remove atom 3933 need remove atom 3936 need remove atom 3937 need remove atom 3940 need remove atom 3941 need remove atom 3944 need remove atom 3945 need remove atom 3948 need remove atom 3949 need remove atom 3952 need remove atom 3953 need remove atom 3956 need remove atom 3957 need remove atom 3960 need remove atom 3961 need remove atom 3964 need remove atom 3965 need remove atom 3968 need remove atom 3969 need remove atom 3972 need remove atom 3973 need remove atom 3976 need remove atom 3977 need remove atom 3980 need remove atom 3981 need remove atom 3984 need remove atom 3985 need remove atom 3988 need remove atom 3989 need remove atom 3992 need remove atom 3993 need remove atom 3996 need remove atom 3997 need remove atom 4000 need remove atom 4001 need remove atom 4004 need remove atom 4005 need remove atom 4008 need remove atom 4009 need remove atom 4012 need remove atom 4013 need remove atom 4016 need remove atom 4017 need remove atom 4020 need remove atom 4021 need remove atom 4024 need remove atom 4025 need remove atom 4028 need remove atom 4029 need remove atom 4032 need remove atom 4033 need remove atom 4036 need remove atom 4037 need remove atom 4040 need remove atom 4041 need remove atom 4044 need remove atom 4045 need remove atom 4048 need remove atom 4049 need remove atom 4052 need remove atom 4053 need remove atom 4056 need remove atom 4057 need remove atom 4060 need remove atom 4061 need remove atom 4064 need remove atom 4065 need remove atom 4068 need remove atom 4069 need remove atom 4072 need remove atom 4073 need remove atom 4076 need remove atom 4077 need remove atom 4080 need remove atom 4081 need remove atom 4084 need remove atom 4085 need remove atom 4088 need remove atom 4089 need remove atom 4092 need remove atom 4093 need remove atom 4096 need remove atom 4097 need remove atom 4100 need remove atom 4101 [I] need removenum=132 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.4753887889e-01 1.4216240744e-01 -2.4123612595e-01 dub= -4.6919314060e-01 1.4216520148e-01 2.4530946118e-01 duc= 4.4754018542e-01 -1.4390924155e-01 -2.4123690388e-01 [I] overall tilt ux= -9.1673201949e-01 2.7940460490e-06 4.8654558713e-01 uy= 1.3065287873e-06 -2.8607164899e-01 -7.7792907147e-07 [I] storedr[0]= -1.6369576757e-02 -8.7706259266e-04 -7.2873363589e-03 [I] originally 7920 atoms [I] insert 0 atoms [I] now 7920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7920 atoms [I] remove 132 atoms [I] now 7788 atoms [I] NP=7788 n=7788 [I] ASSIGN finalcnfile = dipole_2.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.0.lammps [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 = Tue May 16 12:46:38 2023 CPU time spent: 4.945767 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 = Tue May 16 12:57:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 18 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 27 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 8 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=15552 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.027777777777778 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.0625 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.7777777778e-02 -0.0000000000e+00 -6.2500000000e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=7.993135e+01 pxpb=0.000000e+00 pypb=1.198970e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 8002 need remove atom 8003 need remove atom 8006 need remove atom 8007 need remove atom 8010 need remove atom 8011 need remove atom 8014 need remove atom 8015 need remove atom 8018 need remove atom 8019 need remove atom 8022 need remove atom 8023 need remove atom 8026 need remove atom 8027 need remove atom 8030 need remove atom 8031 need remove atom 8034 need remove atom 8035 need remove atom 8038 need remove atom 8039 need remove atom 8042 need remove atom 8043 need remove atom 8046 need remove atom 8047 need remove atom 8050 need remove atom 8051 need remove atom 8054 need remove atom 8055 need remove atom 8058 need remove atom 8059 need remove atom 8062 need remove atom 8063 need remove atom 8066 need remove atom 8067 need remove atom 8070 need remove atom 8071 need remove atom 8074 need remove atom 8075 need remove atom 8078 need remove atom 8079 need remove atom 8082 need remove atom 8083 need remove atom 8086 need remove atom 8087 need remove atom 8090 need remove atom 8091 need remove atom 8094 need remove atom 8095 need remove atom 8098 need remove atom 8099 need remove atom 8102 need remove atom 8103 need remove atom 8106 need remove atom 8107 need remove atom 8110 need remove atom 8111 need remove atom 8114 need remove atom 8115 need remove atom 8118 need remove atom 8119 need remove atom 8122 need remove atom 8123 need remove atom 8126 need remove atom 8127 need remove atom 8130 need remove atom 8131 need remove atom 8134 need remove atom 8135 need remove atom 8138 need remove atom 8139 need remove atom 8142 need remove atom 8143 need remove atom 8146 need remove atom 8147 need remove atom 8150 need remove atom 8151 need remove atom 8154 need remove atom 8155 need remove atom 8158 need remove atom 8159 need remove atom 8162 need remove atom 8163 need remove atom 8166 need remove atom 8167 need remove atom 8170 need remove atom 8171 need remove atom 8174 need remove atom 8175 need remove atom 8178 need remove atom 8179 need remove atom 8182 need remove atom 8183 need remove atom 8186 need remove atom 8187 need remove atom 8190 need remove atom 8191 need remove atom 8194 need remove atom 8195 need remove atom 8198 need remove atom 8199 need remove atom 8202 need remove atom 8203 need remove atom 8206 need remove atom 8207 need remove atom 8210 need remove atom 8211 need remove atom 8214 need remove atom 8215 need remove atom 8218 need remove atom 8219 need remove atom 8222 need remove atom 8223 need remove atom 8226 need remove atom 8227 need remove atom 8230 need remove atom 8231 need remove atom 8234 need remove atom 8235 need remove atom 8238 need remove atom 8239 need remove atom 8242 need remove atom 8243 need remove atom 8246 need remove atom 8247 need remove atom 8250 need remove atom 8251 need remove atom 8254 need remove atom 8255 need remove atom 8258 need remove atom 8259 need remove atom 8262 need remove atom 8263 need remove atom 8266 need remove atom 8267 need remove atom 8270 need remove atom 8271 need remove atom 8274 need remove atom 8275 need remove atom 8278 need remove atom 8279 need remove atom 8282 need remove atom 8283 need remove atom 8286 need remove atom 8287 need remove atom 8290 need remove atom 8291 need remove atom 8294 need remove atom 8295 need remove atom 8298 need remove atom 8299 need remove atom 8302 need remove atom 8303 need remove atom 8306 need remove atom 8307 need remove atom 8310 need remove atom 8311 need remove atom 8314 need remove atom 8315 need remove atom 8318 need remove atom 8319 need remove atom 8322 need remove atom 8323 need remove atom 8326 need remove atom 8327 need remove atom 8330 need remove atom 8331 need remove atom 8334 need remove atom 8335 need remove atom 8338 need remove atom 8339 need remove atom 8342 need remove atom 8343 need remove atom 8346 need remove atom 8347 need remove atom 8350 need remove atom 8351 need remove atom 8354 need remove atom 8355 need remove atom 8358 need remove atom 8359 need remove atom 8362 need remove atom 8363 need remove atom 8366 need remove atom 8367 need remove atom 8370 need remove atom 8371 need remove atom 8374 need remove atom 8375 need remove atom 8378 need remove atom 8379 need remove atom 8382 need remove atom 8383 need remove atom 8386 need remove atom 8387 need remove atom 8390 need remove atom 8391 need remove atom 8394 need remove atom 8395 need remove atom 8398 need remove atom 8399 need remove atom 8402 need remove atom 8403 need remove atom 8406 need remove atom 8407 need remove atom 8410 need remove atom 8411 need remove atom 8414 need remove atom 8415 need remove atom 8419 need remove atom 8423 need remove atom 8427 need remove atom 8431 need remove atom 8435 need remove atom 8439 need remove atom 8443 need remove atom 8447 [I] need removenum=216 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018256e-06 4.9175893225e-01 uy= 1.2842578875e-06 -2.8439264317e-01 -7.8232780593e-07 [I] storedr[0]= -1.5827141324e-02 -9.0775233409e-04 -5.2171105292e-03 [I] originally 15552 atoms [I] insert 0 atoms [I] now 15552 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 15552 atoms [I] remove 216 atoms [I] now 15336 atoms [I] NP=15336 n=15336 [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 = Tue May 16 12:57:51 2023 CPU time spent: 10.126683 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 = Tue May 16 13:10:08 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 22 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 33 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 9 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=26136 [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) = 0.022727272727273 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.055555555555556 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.2727272727e-02 -0.0000000000e+00 -5.5555555556e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=9.769387e+01 pxpb=0.000000e+00 pypb=1.465408e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 13358 need remove atom 13362 need remove atom 13366 need remove atom 13370 need remove atom 13374 need remove atom 13378 need remove atom 13382 need remove atom 13386 need remove atom 13390 need remove atom 13394 need remove atom 13395 need remove atom 13398 need remove atom 13399 need remove atom 13402 need remove atom 13403 need remove atom 13406 need remove atom 13407 need remove atom 13410 need remove atom 13411 need remove atom 13414 need remove atom 13415 need remove atom 13418 need remove atom 13419 need remove atom 13422 need remove atom 13423 need remove atom 13426 need remove atom 13427 need remove atom 13430 need remove atom 13431 need remove atom 13434 need remove atom 13435 need remove atom 13438 need remove atom 13439 need remove atom 13442 need remove atom 13443 need remove atom 13446 need remove atom 13447 need remove atom 13450 need remove atom 13451 need remove atom 13454 need remove atom 13455 need remove atom 13458 need remove atom 13459 need remove atom 13462 need remove atom 13463 need remove atom 13466 need remove atom 13467 need remove atom 13470 need remove atom 13471 need remove atom 13474 need remove atom 13475 need remove atom 13478 need remove atom 13479 need remove atom 13482 need remove atom 13483 need remove atom 13486 need remove atom 13487 need remove atom 13490 need remove atom 13491 need remove atom 13494 need remove atom 13495 need remove atom 13498 need remove atom 13499 need remove atom 13502 need remove atom 13503 need remove atom 13506 need remove atom 13507 need remove atom 13510 need remove atom 13511 need remove atom 13514 need remove atom 13515 need remove atom 13518 need remove atom 13519 need remove atom 13522 need remove atom 13523 need remove atom 13526 need remove atom 13527 need remove atom 13530 need remove atom 13531 need remove atom 13534 need remove atom 13535 need remove atom 13538 need remove atom 13539 need remove atom 13542 need remove atom 13543 need remove atom 13546 need remove atom 13547 need remove atom 13550 need remove atom 13551 need remove atom 13554 need remove atom 13555 need remove atom 13558 need remove atom 13559 need remove atom 13562 need remove atom 13563 need remove atom 13566 need remove atom 13567 need remove atom 13570 need remove atom 13571 need remove atom 13574 need remove atom 13575 need remove atom 13578 need remove atom 13579 need remove atom 13582 need remove atom 13583 need remove atom 13586 need remove atom 13587 need remove atom 13590 need remove atom 13591 need remove atom 13594 need remove atom 13595 need remove atom 13598 need remove atom 13599 need remove atom 13602 need remove atom 13603 need remove atom 13606 need remove atom 13607 need remove atom 13610 need remove atom 13611 need remove atom 13614 need remove atom 13615 need remove atom 13618 need remove atom 13619 need remove atom 13622 need remove atom 13623 need remove atom 13626 need remove atom 13627 need remove atom 13630 need remove atom 13631 need remove atom 13634 need remove atom 13635 need remove atom 13638 need remove atom 13639 need remove atom 13642 need remove atom 13643 need remove atom 13646 need remove atom 13647 need remove atom 13650 need remove atom 13651 need remove atom 13654 need remove atom 13655 need remove atom 13658 need remove atom 13659 need remove atom 13662 need remove atom 13663 need remove atom 13666 need remove atom 13667 need remove atom 13670 need remove atom 13671 need remove atom 13674 need remove atom 13675 need remove atom 13678 need remove atom 13679 need remove atom 13682 need remove atom 13683 need remove atom 13686 need remove atom 13687 need remove atom 13690 need remove atom 13691 need remove atom 13694 need remove atom 13695 need remove atom 13698 need remove atom 13699 need remove atom 13702 need remove atom 13703 need remove atom 13706 need remove atom 13707 need remove atom 13710 need remove atom 13711 need remove atom 13714 need remove atom 13715 need remove atom 13718 need remove atom 13719 need remove atom 13722 need remove atom 13723 need remove atom 13726 need remove atom 13727 need remove atom 13730 need remove atom 13731 need remove atom 13734 need remove atom 13735 need remove atom 13738 need remove atom 13739 need remove atom 13742 need remove atom 13743 need remove atom 13746 need remove atom 13747 need remove atom 13750 need remove atom 13751 need remove atom 13754 need remove atom 13755 need remove atom 13758 need remove atom 13759 need remove atom 13762 need remove atom 13763 need remove atom 13766 need remove atom 13767 need remove atom 13770 need remove atom 13771 need remove atom 13774 need remove atom 13775 need remove atom 13778 need remove atom 13779 need remove atom 13782 need remove atom 13783 need remove atom 13786 need remove atom 13787 need remove atom 13790 need remove atom 13791 need remove atom 13794 need remove atom 13795 need remove atom 13798 need remove atom 13799 need remove atom 13802 need remove atom 13803 need remove atom 13806 need remove atom 13807 need remove atom 13810 need remove atom 13811 need remove atom 13814 need remove atom 13815 need remove atom 13818 need remove atom 13819 need remove atom 13822 need remove atom 13823 need remove atom 13826 need remove atom 13827 need remove atom 13830 need remove atom 13831 need remove atom 13834 need remove atom 13835 need remove atom 13838 need remove atom 13839 need remove atom 13842 need remove atom 13843 need remove atom 13846 need remove atom 13847 need remove atom 13850 need remove atom 13851 need remove atom 13854 need remove atom 13855 need remove atom 13858 need remove atom 13859 need remove atom 13862 need remove atom 13863 need remove atom 13866 need remove atom 13867 need remove atom 13870 need remove atom 13871 need remove atom 13874 need remove atom 13875 need remove atom 13878 need remove atom 13879 need remove atom 13882 need remove atom 13883 need remove atom 13886 need remove atom 13887 need remove atom 13890 need remove atom 13891 need remove atom 13894 need remove atom 13895 need remove atom 13898 need remove atom 13899 need remove atom 13902 need remove atom 13903 need remove atom 13906 need remove atom 13907 need remove atom 13910 need remove atom 13911 need remove atom 13914 need remove atom 13915 need remove atom 13918 need remove atom 13919 need remove atom 13922 need remove atom 13923 need remove atom 13926 need remove atom 13927 need remove atom 13930 need remove atom 13931 need remove atom 13934 need remove atom 13935 need remove atom 13938 need remove atom 13939 need remove atom 13942 need remove atom 13943 need remove atom 13946 need remove atom 13947 need remove atom 13950 need remove atom 13951 need remove atom 13954 need remove atom 13955 need remove atom 13958 need remove atom 13959 need remove atom 13962 need remove atom 13963 need remove atom 13966 need remove atom 13967 [I] need removenum=297 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018251e-06 4.9175893225e-01 uy= 1.2842578853e-06 -2.8439264317e-01 -7.8232780537e-07 [I] storedr[0]= -1.4943819027e-02 -9.0699997115e-04 -3.8777823099e-03 [I] originally 26136 atoms [I] insert 0 atoms [I] now 26136 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 26136 atoms [I] remove 297 atoms [I] now 25839 atoms [I] NP=25839 n=25839 [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 = Tue May 16 13:10:26 2023 CPU time spent: 16.308432 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 = Tue May 16 13:17:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 25 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 38 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 11 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=41800 [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) = 0.02 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.0000000000e-02 -0.0000000000e+00 -4.5454545455e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=1.110158e+02 pxpb=0.000000e+00 pypb=1.687440e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms [I] need removenum=0 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5162538015e-01 1.4077691942e-01 -2.4508281922e-01 dub= -4.7372259248e-01 1.4078021332e-01 2.4972800029e-01 duc= 4.5162665087e-01 -1.4262424491e-01 -2.4508360384e-01 [I] overall tilt ux= -9.2534797264e-01 3.2939066787e-06 4.9481081952e-01 uy= 1.2707181196e-06 -2.8340116433e-01 -7.8461492617e-07 [I] storedr[0]= -1.4637275260e-02 -9.2515084165e-04 -2.8976027907e-03 [I] originally 41800 atoms [I] insert 0 atoms [I] now 41800 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 41800 atoms [I] remove 0 atoms [I] now 41800 atoms [I] NP=41800 n=41800 [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 = Tue May 16 13:17:29 2023 CPU time spent: 26.736151 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 = Tue May 16 13:21:06 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 29 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 44 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 12 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=61248 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.017241379310345 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.7241379310e-02 -0.0000000000e+00 -4.1666666667e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=1.287783e+02 pxpb=0.000000e+00 pypb=1.953877e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 30098 need remove atom 30102 need remove atom 30106 need remove atom 30110 need remove atom 30114 need remove atom 30118 need remove atom 30122 need remove atom 30126 need remove atom 30130 need remove atom 30134 need remove atom 30138 need remove atom 30142 need remove atom 30146 need remove atom 30147 need remove atom 30150 need remove atom 30151 need remove atom 30154 need remove atom 30155 need remove atom 30158 need remove atom 30159 need remove atom 30162 need remove atom 30163 need remove atom 30166 need remove atom 30167 need remove atom 30170 need remove atom 30171 need remove atom 30174 need remove atom 30175 need remove atom 30178 need remove atom 30179 need remove atom 30182 need remove atom 30183 need remove atom 30186 need remove atom 30187 need remove atom 30190 need remove atom 30191 need remove atom 30194 need remove atom 30195 need remove atom 30198 need remove atom 30199 need remove atom 30202 need remove atom 30203 need remove atom 30206 need remove atom 30207 need remove atom 30210 need remove atom 30211 need remove atom 30214 need remove atom 30215 need remove atom 30218 need remove atom 30219 need remove atom 30222 need remove atom 30223 need remove atom 30226 need remove atom 30227 need remove atom 30230 need remove atom 30231 need remove atom 30234 need remove atom 30235 need remove atom 30238 need remove atom 30239 need remove atom 30242 need remove atom 30243 need remove atom 30246 need remove atom 30247 need remove atom 30250 need remove atom 30251 need remove atom 30254 need remove atom 30255 need remove atom 30258 need remove atom 30259 need remove atom 30262 need remove atom 30263 need remove atom 30266 need remove atom 30267 need remove atom 30270 need remove atom 30271 need remove atom 30274 need remove atom 30275 need remove atom 30278 need remove atom 30279 need remove atom 30282 need remove atom 30283 need remove atom 30286 need remove atom 30287 need remove atom 30290 need remove atom 30291 need remove atom 30294 need remove atom 30295 need remove atom 30298 need remove atom 30299 need remove atom 30302 need remove atom 30303 need remove atom 30306 need remove atom 30307 need remove atom 30310 need remove atom 30311 need remove atom 30314 need remove atom 30315 need remove atom 30318 need remove atom 30319 need remove atom 30322 need remove atom 30323 need remove atom 30326 need remove atom 30327 need remove atom 30330 need remove atom 30331 need remove atom 30334 need remove atom 30335 need remove atom 30338 need remove atom 30339 need remove atom 30342 need remove atom 30343 need remove atom 30346 need remove atom 30347 need remove atom 30350 need remove atom 30351 need remove atom 30354 need remove atom 30355 need remove atom 30358 need remove atom 30359 need remove atom 30362 need remove atom 30363 need remove atom 30366 need remove atom 30367 need remove atom 30370 need remove atom 30371 need remove atom 30374 need remove atom 30375 need remove atom 30378 need remove atom 30379 need remove atom 30382 need remove atom 30383 need remove atom 30386 need remove atom 30387 need remove atom 30390 need remove atom 30391 need remove atom 30394 need remove atom 30395 need remove atom 30398 need remove atom 30399 need remove atom 30402 need remove atom 30403 need remove atom 30406 need remove atom 30407 need remove atom 30410 need remove atom 30411 need remove atom 30414 need remove atom 30415 need remove atom 30418 need remove atom 30419 need remove atom 30422 need remove atom 30423 need remove atom 30426 need remove atom 30427 need remove atom 30430 need remove atom 30431 need remove atom 30434 need remove atom 30435 need remove atom 30438 need remove atom 30439 need remove atom 30442 need remove atom 30443 need remove atom 30446 need remove atom 30447 need remove atom 30450 need remove atom 30451 need remove atom 30454 need remove atom 30455 need remove atom 30458 need remove atom 30459 need remove atom 30462 need remove atom 30463 need remove atom 30466 need remove atom 30467 need remove atom 30470 need remove atom 30471 need remove atom 30474 need remove atom 30475 need remove atom 30478 need remove atom 30479 need remove atom 30482 need remove atom 30483 need remove atom 30486 need remove atom 30487 need remove atom 30490 need remove atom 30491 need remove atom 30494 need remove atom 30495 need remove atom 30498 need remove atom 30499 need remove atom 30502 need remove atom 30503 need remove atom 30506 need remove atom 30507 need remove atom 30510 need remove atom 30511 need remove atom 30514 need remove atom 30515 need remove atom 30518 need remove atom 30519 need remove atom 30522 need remove atom 30523 need remove atom 30526 need remove atom 30527 need remove atom 30530 need remove atom 30531 need remove atom 30534 need remove atom 30535 need remove atom 30538 need remove atom 30539 need remove atom 30542 need remove atom 30543 need remove atom 30546 need remove atom 30547 need remove atom 30550 need remove atom 30551 need remove atom 30554 need remove atom 30555 need remove atom 30558 need remove atom 30559 need remove atom 30562 need remove atom 30563 need remove atom 30566 need remove atom 30567 need remove atom 30570 need remove atom 30571 need remove atom 30574 need remove atom 30575 need remove atom 30578 need remove atom 30579 need remove atom 30582 need remove atom 30583 need remove atom 30586 need remove atom 30587 need remove atom 30590 need remove atom 30591 need remove atom 30594 need remove atom 30595 need remove atom 30598 need remove atom 30599 need remove atom 30602 need remove atom 30603 need remove atom 30606 need remove atom 30607 need remove atom 30610 need remove atom 30611 need remove atom 30614 need remove atom 30615 need remove atom 30618 need remove atom 30619 need remove atom 30622 need remove atom 30623 need remove atom 30626 need remove atom 30627 need remove atom 30630 need remove atom 30631 need remove atom 30634 need remove atom 30635 need remove atom 30638 need remove atom 30639 need remove atom 30642 need remove atom 30643 need remove atom 30646 need remove atom 30647 need remove atom 30650 need remove atom 30651 need remove atom 30654 need remove atom 30655 need remove atom 30658 need remove atom 30659 need remove atom 30662 need remove atom 30663 need remove atom 30666 need remove atom 30667 need remove atom 30670 need remove atom 30671 need remove atom 30674 need remove atom 30675 need remove atom 30678 need remove atom 30679 need remove atom 30682 need remove atom 30683 need remove atom 30686 need remove atom 30687 need remove atom 30690 need remove atom 30691 need remove atom 30694 need remove atom 30695 need remove atom 30698 need remove atom 30699 need remove atom 30702 need remove atom 30703 need remove atom 30706 need remove atom 30707 need remove atom 30710 need remove atom 30711 need remove atom 30714 need remove atom 30715 need remove atom 30718 need remove atom 30719 need remove atom 30722 need remove atom 30723 need remove atom 30726 need remove atom 30727 need remove atom 30730 need remove atom 30731 need remove atom 30734 need remove atom 30735 need remove atom 30738 need remove atom 30739 need remove atom 30742 need remove atom 30743 need remove atom 30746 need remove atom 30747 need remove atom 30750 need remove atom 30751 need remove atom 30754 need remove atom 30755 need remove atom 30758 need remove atom 30759 need remove atom 30762 need remove atom 30763 need remove atom 30766 need remove atom 30767 need remove atom 30770 need remove atom 30771 need remove atom 30774 need remove atom 30775 need remove atom 30778 need remove atom 30779 need remove atom 30782 need remove atom 30783 need remove atom 30786 need remove atom 30787 need remove atom 30790 need remove atom 30791 need remove atom 30794 need remove atom 30795 need remove atom 30798 need remove atom 30799 need remove atom 30802 need remove atom 30803 need remove atom 30806 need remove atom 30807 need remove atom 30810 need remove atom 30811 need remove atom 30814 need remove atom 30815 need remove atom 30818 need remove atom 30819 need remove atom 30822 need remove atom 30823 need remove atom 30826 need remove atom 30827 need remove atom 30830 need remove atom 30831 need remove atom 30834 need remove atom 30835 need remove atom 30838 need remove atom 30839 need remove atom 30842 need remove atom 30843 need remove atom 30846 need remove atom 30847 need remove atom 30850 need remove atom 30851 need remove atom 30854 need remove atom 30855 need remove atom 30858 need remove atom 30859 need remove atom 30862 need remove atom 30863 need remove atom 30866 need remove atom 30867 need remove atom 30870 need remove atom 30871 need remove atom 30874 need remove atom 30875 need remove atom 30878 need remove atom 30879 need remove atom 30882 need remove atom 30883 need remove atom 30886 need remove atom 30887 need remove atom 30890 need remove atom 30891 need remove atom 30894 need remove atom 30895 need remove atom 30898 need remove atom 30899 need remove atom 30902 need remove atom 30903 need remove atom 30906 need remove atom 30907 need remove atom 30910 need remove atom 30911 need remove atom 30914 need remove atom 30915 need remove atom 30918 need remove atom 30919 need remove atom 30922 need remove atom 30923 need remove atom 30926 need remove atom 30927 need remove atom 30930 need remove atom 30931 need remove atom 30934 need remove atom 30935 need remove atom 30938 need remove atom 30939 need remove atom 30942 need remove atom 30943 need remove atom 30946 need remove atom 30947 need remove atom 30950 need remove atom 30951 need remove atom 30954 need remove atom 30955 need remove atom 30958 need remove atom 30959 need remove atom 30962 need remove atom 30963 need remove atom 30966 need remove atom 30967 need remove atom 30970 need remove atom 30971 need remove atom 30974 need remove atom 30975 need remove atom 30978 need remove atom 30979 need remove atom 30982 need remove atom 30983 need remove atom 30986 need remove atom 30987 need remove atom 30990 need remove atom 30991 need remove atom 30994 need remove atom 30995 need remove atom 30998 need remove atom 30999 need remove atom 31002 need remove atom 31003 need remove atom 31006 need remove atom 31007 need remove atom 31010 need remove atom 31011 need remove atom 31014 need remove atom 31015 need remove atom 31018 need remove atom 31019 need remove atom 31022 need remove atom 31023 need remove atom 31026 need remove atom 31027 need remove atom 31030 need remove atom 31031 need remove atom 31034 need remove atom 31035 need remove atom 31038 need remove atom 31039 need remove atom 31042 need remove atom 31043 need remove atom 31046 need remove atom 31047 need remove atom 31050 need remove atom 31051 need remove atom 31054 need remove atom 31055 need remove atom 31058 need remove atom 31059 need remove atom 31062 need remove atom 31063 need remove atom 31066 need remove atom 31067 need remove atom 31070 need remove atom 31071 need remove atom 31074 need remove atom 31075 need remove atom 31078 need remove atom 31079 need remove atom 31082 need remove atom 31083 need remove atom 31086 need remove atom 31087 need remove atom 31090 need remove atom 31091 need remove atom 31094 need remove atom 31095 need remove atom 31098 need remove atom 31099 need remove atom 31102 need remove atom 31103 need remove atom 31106 need remove atom 31107 need remove atom 31110 need remove atom 31111 need remove atom 31114 need remove atom 31115 need remove atom 31118 need remove atom 31119 need remove atom 31122 need remove atom 31123 need remove atom 31126 need remove atom 31127 need remove atom 31130 need remove atom 31131 need remove atom 31134 need remove atom 31135 need remove atom 31138 need remove atom 31139 need remove atom 31142 need remove atom 31143 need remove atom 31146 need remove atom 31147 need remove atom 31150 need remove atom 31151 need remove atom 31155 need remove atom 31159 need remove atom 31163 need remove atom 31167 need remove atom 31171 need remove atom 31175 need remove atom 31179 need remove atom 31183 need remove atom 31187 need remove atom 31191 need remove atom 31195 need remove atom 31199 [I] need removenum=528 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5142115339e-01 1.4084748194e-01 -2.4488838549e-01 dub= -4.7349739915e-01 1.4085075168e-01 2.4950481124e-01 duc= 4.5142242598e-01 -1.4268970808e-01 -2.4488916980e-01 [I] overall tilt ux= -9.2491855254e-01 3.2697414933e-06 4.9439319673e-01 uy= 1.2725921613e-06 -2.8353719002e-01 -7.8431464778e-07 [I] storedr[0]= -1.4121344025e-02 -9.2219009233e-04 -2.2137160775e-03 [I] originally 61248 atoms [I] insert 0 atoms [I] now 61248 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 61248 atoms [I] remove 528 atoms [I] now 60720 atoms [I] NP=60720 n=60720 [I] ASSIGN finalcnfile = dipole_4.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.0.lammps [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 = Tue May 16 13:21:48 2023 CPU time spent: 38.367033 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 = Tue May 16 13:37:04 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 32 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 48 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 14 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=86016 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.015625 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.035714285714286 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5625000000e-02 -0.0000000000e+00 -3.5714285714e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=1.421002e+02 pxpb=0.000000e+00 pypb=2.131503e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 40993 need remove atom 40997 need remove atom 41001 need remove atom 41005 need remove atom 41009 need remove atom 41013 need remove atom 41017 need remove atom 41021 need remove atom 41025 need remove atom 41029 need remove atom 41033 need remove atom 41037 need remove atom 41041 need remove atom 41045 need remove atom 41048 need remove atom 41049 need remove atom 41052 need remove atom 41053 need remove atom 41056 need remove atom 41057 need remove atom 41060 need remove atom 41061 need remove atom 41064 need remove atom 41065 need remove atom 41068 need remove atom 41069 need remove atom 41072 need remove atom 41073 need remove atom 41076 need remove atom 41077 need remove atom 41080 need remove atom 41081 need remove atom 41084 need remove atom 41085 need remove atom 41088 need remove atom 41089 need remove atom 41092 need remove atom 41093 need remove atom 41096 need remove atom 41097 need remove atom 41100 need remove atom 41101 need remove atom 41104 need remove atom 41105 need remove atom 41108 need remove atom 41109 need remove atom 41112 need remove atom 41113 need remove atom 41116 need remove atom 41117 need remove atom 41120 need remove atom 41121 need remove atom 41124 need remove atom 41125 need remove atom 41128 need remove atom 41129 need remove atom 41132 need remove atom 41133 need remove atom 41136 need remove atom 41137 need remove atom 41140 need remove atom 41141 need remove atom 41144 need remove atom 41145 need remove atom 41148 need remove atom 41149 need remove atom 41152 need remove atom 41153 need remove atom 41156 need remove atom 41157 need remove atom 41160 need remove atom 41161 need remove atom 41164 need remove atom 41165 need remove atom 41168 need remove atom 41169 need remove atom 41172 need remove atom 41173 need remove atom 41176 need remove atom 41177 need remove atom 41180 need remove atom 41181 need remove atom 41184 need remove atom 41185 need remove atom 41188 need remove atom 41189 need remove atom 41192 need remove atom 41193 need remove atom 41196 need remove atom 41197 need remove atom 41200 need remove atom 41201 need remove atom 41204 need remove atom 41205 need remove atom 41208 need remove atom 41209 need remove atom 41212 need remove atom 41213 need remove atom 41216 need remove atom 41217 need remove atom 41220 need remove atom 41221 need remove atom 41224 need remove atom 41225 need remove atom 41228 need remove atom 41229 need remove atom 41232 need remove atom 41233 need remove atom 41236 need remove atom 41237 need remove atom 41240 need remove atom 41241 need remove atom 41244 need remove atom 41245 need remove atom 41248 need remove atom 41249 need remove atom 41252 need remove atom 41253 need remove atom 41256 need remove atom 41257 need remove atom 41260 need remove atom 41261 need remove atom 41264 need remove atom 41265 need remove atom 41268 need remove atom 41269 need remove atom 41272 need remove atom 41273 need remove atom 41276 need remove atom 41277 need remove atom 41280 need remove atom 41281 need remove atom 41284 need remove atom 41285 need remove atom 41288 need remove atom 41289 need remove atom 41292 need remove atom 41293 need remove atom 41296 need remove atom 41297 need remove atom 41300 need remove atom 41301 need remove atom 41304 need remove atom 41305 need remove atom 41308 need remove atom 41309 need remove atom 41312 need remove atom 41313 need remove atom 41316 need remove atom 41317 need remove atom 41320 need remove atom 41321 need remove atom 41324 need remove atom 41325 need remove atom 41328 need remove atom 41329 need remove atom 41332 need remove atom 41333 need remove atom 41336 need remove atom 41337 need remove atom 41340 need remove atom 41341 need remove atom 41344 need remove atom 41345 need remove atom 41348 need remove atom 41349 need remove atom 41352 need remove atom 41353 need remove atom 41356 need remove atom 41357 need remove atom 41360 need remove atom 41361 need remove atom 41364 need remove atom 41365 need remove atom 41368 need remove atom 41369 need remove atom 41372 need remove atom 41373 need remove atom 41376 need remove atom 41377 need remove atom 41380 need remove atom 41381 need remove atom 41384 need remove atom 41385 need remove atom 41388 need remove atom 41389 need remove atom 41392 need remove atom 41393 need remove atom 41396 need remove atom 41397 need remove atom 41400 need remove atom 41401 need remove atom 41404 need remove atom 41405 need remove atom 41408 need remove atom 41409 need remove atom 41412 need remove atom 41413 need remove atom 41416 need remove atom 41417 need remove atom 41420 need remove atom 41421 need remove atom 41424 need remove atom 41425 need remove atom 41428 need remove atom 41429 need remove atom 41432 need remove atom 41433 need remove atom 41436 need remove atom 41437 need remove atom 41440 need remove atom 41441 need remove atom 41444 need remove atom 41445 need remove atom 41448 need remove atom 41449 need remove atom 41452 need remove atom 41453 need remove atom 41456 need remove atom 41457 need remove atom 41460 need remove atom 41461 need remove atom 41464 need remove atom 41465 need remove atom 41468 need remove atom 41469 need remove atom 41472 need remove atom 41473 need remove atom 41476 need remove atom 41477 need remove atom 41480 need remove atom 41481 need remove atom 41484 need remove atom 41485 need remove atom 41488 need remove atom 41489 need remove atom 41492 need remove atom 41493 need remove atom 41496 need remove atom 41497 need remove atom 41500 need remove atom 41501 need remove atom 41504 need remove atom 41505 need remove atom 41508 need remove atom 41509 need remove atom 41512 need remove atom 41513 need remove atom 41516 need remove atom 41517 need remove atom 41520 need remove atom 41521 need remove atom 41524 need remove atom 41525 need remove atom 41528 need remove atom 41529 need remove atom 41532 need remove atom 41533 need remove atom 41536 need remove atom 41537 need remove atom 41540 need remove atom 41541 need remove atom 41544 need remove atom 41545 need remove atom 41548 need remove atom 41549 need remove atom 41552 need remove atom 41553 need remove atom 41556 need remove atom 41557 need remove atom 41560 need remove atom 41561 need remove atom 41564 need remove atom 41565 need remove atom 41568 need remove atom 41569 need remove atom 41572 need remove atom 41573 need remove atom 41576 need remove atom 41577 need remove atom 41580 need remove atom 41581 need remove atom 41584 need remove atom 41585 need remove atom 41588 need remove atom 41589 need remove atom 41592 need remove atom 41593 need remove atom 41596 need remove atom 41597 need remove atom 41600 need remove atom 41601 need remove atom 41604 need remove atom 41605 need remove atom 41608 need remove atom 41609 need remove atom 41612 need remove atom 41613 need remove atom 41616 need remove atom 41617 need remove atom 41620 need remove atom 41621 need remove atom 41624 need remove atom 41625 need remove atom 41628 need remove atom 41629 need remove atom 41632 need remove atom 41633 need remove atom 41636 need remove atom 41637 need remove atom 41640 need remove atom 41641 need remove atom 41644 need remove atom 41645 need remove atom 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42352 need remove atom 42356 need remove atom 42360 need remove atom 42364 need remove atom 42368 need remove atom 42372 need remove atom 42376 need remove atom 42380 need remove atom 42384 need remove atom 42388 [I] need removenum=672 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018240e-06 4.9175893225e-01 uy= 1.2842578873e-06 -2.8439264317e-01 -7.8232780504e-07 [I] storedr[0]= -1.3701737018e-02 -9.0592325174e-04 -1.9832855425e-03 [I] originally 86016 atoms [I] insert 0 atoms [I] now 86016 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 86016 atoms [I] remove 672 atoms [I] now 85344 atoms [I] NP=85344 n=85344 [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 = Tue May 16 13:38:03 2023 CPU time spent: 54.310599 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 = Tue May 16 14:01:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998813868 [I] ASSIGN makecnspec = -1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 0 [I] ASSIGN makecnspec(3) = 36 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 54 [I] ASSIGN makecnspec(8) = 0 [I] ASSIGN makecnspec(9) = 0 [I] ASSIGN makecnspec(10) = 1 [I] ASSIGN makecnspec(11) = 15 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -1 -1 0 -1 1 0 0 0 1]; basis=[ 0.5 0 0.5 0 0 0.5 0.5 0 0 1 0 0.5 0.5 0 2 0 0 0 0 3 ]; [I] makecn: _NP=116640 [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) = 0.013888888888889 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960454248715 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.3888888889e-02 -0.0000000000e+00 -3.3333333333e-02 b= 2.2203152091e+00 0.0000000000e+00 -1.5699999407e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=2.2203152090535 by=0 pxpa=1.598627e+02 pxpb=0.000000e+00 pypb=2.397940e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 55920 need remove atom 55921 need remove atom 55924 need remove atom 55925 need remove atom 55928 need remove atom 55929 need remove atom 55932 need remove atom 55933 need remove atom 55936 need remove atom 55937 need 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remove atom 57157 need remove atom 57160 need remove atom 57161 need remove atom 57164 need remove atom 57165 need remove atom 57168 need remove atom 57169 need remove atom 57172 need remove atom 57173 need remove atom 57176 need remove atom 57177 need remove atom 57180 need remove atom 57181 need remove atom 57184 need remove atom 57185 need remove atom 57188 need remove atom 57189 need remove atom 57192 need remove atom 57193 need remove atom 57196 need remove atom 57197 need remove atom 57200 need remove atom 57201 need remove atom 57204 need remove atom 57205 need remove atom 57208 need remove atom 57209 need remove atom 57212 need remove atom 57213 need remove atom 57216 need remove atom 57217 need remove atom 57220 need remove atom 57221 need remove atom 57224 need remove atom 57225 need remove atom 57228 need remove atom 57229 need remove atom 57232 need remove atom 57233 need remove atom 57236 need remove atom 57237 need remove atom 57240 need remove atom 57241 need remove atom 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remove atom 57332 need remove atom 57333 need remove atom 57336 need remove atom 57337 need remove atom 57340 need remove atom 57341 need remove atom 57344 need remove atom 57345 need remove atom 57348 need remove atom 57349 need remove atom 57352 need remove atom 57353 need remove atom 57356 need remove atom 57357 need remove atom 57360 need remove atom 57361 need remove atom 57364 need remove atom 57365 need remove atom 57368 need remove atom 57369 need remove atom 57372 need remove atom 57373 need remove atom 57376 need remove atom 57377 need remove atom 57380 need remove atom 57381 need remove atom 57384 need remove atom 57385 need remove atom 57388 need remove atom 57389 need remove atom 57392 need remove atom 57393 need remove atom 57396 need remove atom 57397 need remove atom 57400 need remove atom 57401 need remove atom 57404 need remove atom 57405 need remove atom 57408 need remove atom 57409 need remove atom 57412 need remove atom 57413 need remove atom 57416 need remove atom 57417 need remove atom 57420 need remove atom 57421 need remove atom 57424 need remove atom 57425 need remove atom 57428 need remove atom 57429 need remove atom 57432 need remove atom 57433 need remove atom 57436 need remove atom 57437 need remove atom 57440 need remove atom 57441 need remove atom 57444 need remove atom 57445 need remove atom 57448 need remove atom 57449 need remove atom 57452 need remove atom 57453 need remove atom 57456 need remove atom 57457 need remove atom 57460 need remove atom 57461 need remove atom 57464 need remove atom 57465 need remove atom 57468 need remove atom 57469 need remove atom 57472 need remove atom 57473 need remove atom 57476 need remove atom 57477 need remove atom 57480 need remove atom 57481 need remove atom 57484 need remove atom 57485 need remove atom 57488 need remove atom 57489 need remove atom 57492 need remove atom 57493 need remove atom 57496 need remove atom 57497 need remove atom 57500 need remove atom 57501 need remove atom 57504 need remove atom 57505 need remove atom 57508 need remove atom 57509 need remove atom 57512 need remove atom 57513 need remove atom 57516 need remove atom 57517 need remove atom 57520 need remove atom 57521 need remove atom 57524 need remove atom 57525 need remove atom 57528 need remove atom 57529 need remove atom 57532 need remove atom 57533 need remove atom 57536 need remove atom 57537 [I] need removenum=810 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743220e-01 1.4129126510e-01 -2.4366212279e-01 dub= -4.7206795134e-01 1.4129437970e-01 2.4809680946e-01 duc= 4.5012871646e-01 -1.4310137807e-01 -2.4366290512e-01 [I] overall tilt ux= -9.2219538353e-01 3.1146018260e-06 4.9175893225e-01 uy= 1.2842578875e-06 -2.8439264317e-01 -7.8232780593e-07 [I] storedr[0]= -1.3398136859e-02 -9.0565725739e-04 -1.5185037961e-03 [I] originally 116640 atoms [I] insert 0 atoms [I] now 116640 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 116640 atoms [I] remove 810 atoms [I] now 115830 atoms [I] NP=115830 n=115830 [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 = Tue May 16 14:02:37 2023 CPU time spent: 74.884932 s Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2675, in msg = cr.run_length_control( File "/usr/local/lib/python3.8/dist-packages/convergence/timeseries.py", line 1071, in run_length_control msg += 'for variable number {},\n'.format(i + 1) UnboundLocalError: local variable 'msg' referenced before assignment During handling of the above exception, another exception occurred: Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2689, in raise cr.CVGError(msg) convergence.err.CVGError: ERROR(@): local variable 'msg' referenced before assignment Command exited with non-zero status 1 {"realtime":9687.64,"usertime":21271.16,"systime":225.17,"memmax":117928,"memavg":0}