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 = Wed May 24 15:32:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 11 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=1320 [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) = 0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 1.6666666667e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=3.165200e+01 pxpb=0.000000e+00 pypb=4.923896e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 697 need remove atom 699 need remove atom 701 need remove atom 703 need remove atom 705 need remove atom 707 need remove atom 709 need remove atom 711 need remove atom 713 need remove atom 715 need remove atom 717 need remove atom 719 need remove atom 721 need remove atom 723 need remove atom 725 need remove atom 727 need remove atom 729 need remove atom 731 need remove atom 733 need remove atom 735 need remove atom 737 need remove atom 739 need remove atom 741 need remove atom 743 need remove atom 745 need remove atom 747 need remove atom 749 need remove atom 751 need remove atom 753 need remove atom 755 need remove atom 757 need remove atom 761 need remove atom 765 [I] need removenum=33 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2359052230e-01 9.9957523167e-02 3.5290045600e-01 dub= -3.3949894619e-01 9.9960057413e-02 -3.6004072090e-01 duc= 3.2359141049e-01 -1.0131861989e-01 3.5290157945e-01 [I] overall tilt ux= -6.6308946849e-01 2.5342458471e-06 -7.1294117690e-01 uy= 8.8819216765e-07 -2.0127614305e-01 1.1234478559e-06 [I] storedr[0]= -1.3060808522e-02 6.4090139873e-02 1.5473952864e-02 [I] originally 1320 atoms [I] insert 0 atoms [I] now 1320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1320 atoms [I] remove 33 atoms [I] now 1287 atoms [I] NP=1287 n=1287 [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 = Wed May 24 15:32:43 2023 CPU time spent: 1.873414 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:33:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 12 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=1584 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.045454545454545 [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) = 0.27811768949827 [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 1.6666666667e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=3.481720e+01 pxpb=0.000000e+00 pypb=5.371523e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 756 need remove atom 760 need remove atom 764 need remove atom 768 need remove atom 770 need remove atom 772 need remove atom 774 need remove atom 776 need remove atom 778 need remove atom 780 need remove atom 782 need remove atom 784 need remove atom 786 need remove atom 788 need remove atom 790 need remove atom 792 need remove atom 794 need remove atom 796 need remove atom 798 need remove atom 800 need remove atom 802 need remove atom 804 need remove atom 806 need remove atom 808 need remove atom 810 need remove atom 812 need remove atom 814 need remove atom 816 need remove atom 818 need remove atom 820 need remove atom 822 need remove atom 824 need remove atom 826 need remove atom 830 need remove atom 834 need remove atom 838 [I] need removenum=36 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2293867632e-01 1.0018605892e-01 3.5164367327e-01 dub= -3.3878455812e-01 1.0018851937e-01 -3.5859935207e-01 duc= 3.2293957078e-01 -1.0153060931e-01 3.5164479506e-01 [I] overall tilt ux= -6.6172323444e-01 2.4604439540e-06 -7.1024302534e-01 uy= 8.9445902801e-07 -2.0171666823e-01 1.1217955938e-06 [I] storedr[0]= -1.2672217714e-02 5.8194868970e-02 1.3958256887e-02 [I] originally 1584 atoms [I] insert 0 atoms [I] now 1584 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1584 atoms [I] remove 36 atoms [I] now 1548 atoms [I] NP=1548 n=1548 [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 = Wed May 24 15:33:49 2023 CPU time spent: 2.352422 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:35:10 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 13 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=1872 [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) = 0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 1.6666666667e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=3.798240e+01 pxpb=0.000000e+00 pypb=5.819149e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 975 need remove atom 979 need remove atom 983 need remove atom 985 need remove atom 987 need remove atom 989 need remove atom 991 need remove atom 993 need remove atom 995 need remove atom 997 need remove atom 999 need remove atom 1001 need remove atom 1003 need remove atom 1005 need remove atom 1007 need remove atom 1009 need remove atom 1011 need remove atom 1013 need remove atom 1015 need remove atom 1017 need remove atom 1019 need remove atom 1021 need remove atom 1023 need remove atom 1025 need remove atom 1027 need remove atom 1029 need remove atom 1031 need remove atom 1033 need remove atom 1035 need remove atom 1037 need remove atom 1039 need remove atom 1041 need remove atom 1043 need remove atom 1045 need remove atom 1047 need remove atom 1049 need remove atom 1051 need remove atom 1053 need remove atom 1055 [I] need removenum=39 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2238692692e-01 1.0037798980e-01 3.5058524474e-01 dub= -3.3817841537e-01 1.0038038671e-01 -3.5738504264e-01 duc= 3.2238782659e-01 -1.0170862754e-01 3.5058636505e-01 [I] overall tilt ux= -6.6056534230e-01 2.3969053536e-06 -7.0797028738e-01 uy= 8.9966564709e-07 -2.0208661735e-01 1.1203107388e-06 [I] storedr[0]= -1.2320793698e-02 5.3273403023e-02 1.2689397500e-02 [I] originally 1872 atoms [I] insert 0 atoms [I] now 1872 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1872 atoms [I] remove 39 atoms [I] now 1833 atoms [I] NP=1833 n=1833 [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 = Wed May 24 15:35:13 2023 CPU time spent: 2.503088 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:37:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 14 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=2184 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.038461538461538 [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) = 0.27811768949827 [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 1.6666666667e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=4.114760e+01 pxpb=0.000000e+00 pypb=6.266776e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1056 need remove atom 1058 need remove atom 1060 need remove atom 1062 need remove atom 1064 need remove atom 1066 need remove atom 1068 need remove atom 1070 need remove atom 1072 need remove atom 1074 need remove atom 1076 need remove atom 1078 need remove atom 1080 need remove atom 1082 need remove atom 1084 need remove atom 1086 need remove atom 1088 need remove atom 1090 need remove atom 1092 need remove atom 1094 need remove atom 1096 need remove atom 1098 need remove atom 1100 need remove atom 1102 need remove atom 1104 need remove atom 1106 need remove atom 1108 need remove atom 1110 need remove atom 1112 need remove atom 1114 need remove atom 1116 need remove atom 1118 need remove atom 1120 need remove atom 1122 need remove atom 1124 need remove atom 1126 need remove atom 1128 need remove atom 1130 need remove atom 1132 need remove atom 1134 need remove atom 1136 need remove atom 1138 [I] need removenum=42 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2191387683e-01 1.0054143447e-01 3.4968165799e-01 dub= -3.3765768351e-01 1.0054377614e-01 -3.5634808242e-01 duc= 3.2191478088e-01 -1.0186021135e-01 3.4968277697e-01 [I] overall tilt ux= -6.5957156033e-01 2.3416700034e-06 -7.0602974041e-01 uy= 9.0405793035e-07 -2.0240164582e-01 1.1189759505e-06 [I] storedr[0]= -1.2005266603e-02 4.9104785942e-02 1.1609552601e-02 [I] originally 2184 atoms [I] insert 0 atoms [I] now 2184 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2184 atoms [I] remove 42 atoms [I] now 2142 atoms [I] NP=2142 n=2142 [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 = Wed May 24 15:37:15 2023 CPU time spent: 3.342823 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:38:37 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=2520 [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) = 0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 1.6666666667e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=4.431280e+01 pxpb=0.000000e+00 pypb=6.714403e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1309 need remove atom 1311 need remove atom 1313 need remove atom 1315 need remove atom 1317 need remove atom 1319 need remove atom 1321 need remove atom 1323 need remove atom 1325 need remove atom 1327 need remove atom 1329 need remove atom 1331 need remove atom 1333 need remove atom 1335 need remove atom 1337 need remove atom 1339 need remove atom 1341 need remove atom 1343 need remove atom 1345 need remove atom 1347 need remove atom 1349 need remove atom 1351 need remove atom 1353 need remove atom 1355 need remove atom 1357 need remove atom 1359 need remove atom 1361 need remove atom 1363 need remove atom 1365 need remove atom 1367 need remove atom 1369 need remove atom 1371 need remove atom 1373 need remove atom 1375 need remove atom 1377 need remove atom 1379 need remove atom 1381 need remove atom 1383 need remove atom 1385 need remove atom 1387 need remove atom 1389 need remove atom 1391 need remove atom 1393 need remove atom 1397 need remove atom 1401 [I] need removenum=45 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2150381825e-01 1.0068228147e-01 3.4890125765e-01 dub= -3.3720552035e-01 1.0068457470e-01 -3.5545227898e-01 duc= 3.2150472607e-01 -1.0199082690e-01 3.4890237542e-01 [I] overall tilt ux= -6.5870933861e-01 2.2932358674e-06 -7.0435353663e-01 uy= 9.0781166884e-07 -2.0267310837e-01 1.1177735983e-06 [I] storedr[0]= -1.1722549379e-02 4.5529790983e-02 1.0678103888e-02 [I] originally 2520 atoms [I] insert 0 atoms [I] now 2520 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2520 atoms [I] remove 45 atoms [I] now 2475 atoms [I] NP=2475 n=2475 [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 = Wed May 24 15:38:39 2023 CPU time spent: 1.612836 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:39:42 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 16 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=3840 [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) = 0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 1.2500000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=4.747800e+01 pxpb=0.000000e+00 pypb=7.162030e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1856 need remove atom 1860 need remove atom 1864 need remove atom 1868 need remove atom 1872 need remove atom 1874 need remove atom 1876 need remove atom 1878 need remove atom 1880 need remove atom 1882 need remove atom 1884 need remove atom 1886 need remove atom 1888 need remove atom 1890 need remove atom 1892 need remove atom 1894 need remove atom 1896 need remove atom 1898 need remove atom 1900 need remove atom 1902 need remove atom 1904 need remove atom 1906 need remove atom 1908 need remove atom 1910 need remove atom 1912 need remove atom 1914 need remove atom 1916 need remove atom 1918 need remove atom 1920 need remove atom 1922 need remove atom 1924 need remove atom 1926 need remove atom 1928 need remove atom 1930 need remove atom 1932 need remove atom 1934 need remove atom 1936 need remove atom 1938 need remove atom 1940 need remove atom 1942 need remove atom 1944 need remove atom 1946 need remove atom 1948 need remove atom 1950 need remove atom 1952 need remove atom 1954 need remove atom 1956 need remove atom 1958 need remove atom 1960 need remove atom 1962 need remove atom 1964 need remove atom 1966 need remove atom 1968 need remove atom 1970 need remove atom 1972 need remove atom 1974 need remove atom 1976 need remove atom 1978 need remove atom 1980 need remove atom 1982 need remove atom 1986 need remove atom 1990 need remove atom 1994 need remove atom 1998 [I] need removenum=64 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2114496077e-01 1.0080490425e-01 3.4822046491e-01 dub= -3.3680923373e-01 1.0080715469e-01 -3.5467065699e-01 duc= 3.2114587183e-01 -1.0210453372e-01 3.4822158160e-01 [I] overall tilt ux= -6.5795419450e-01 2.2504361322e-06 -7.0289112191e-01 uy= 9.1105573768e-07 -2.0290943797e-01 1.1166873811e-06 [I] storedr[0]= -1.1469065272e-02 4.2430877685e-02 9.8655734676e-03 [I] originally 3840 atoms [I] insert 0 atoms [I] now 3840 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3840 atoms [I] remove 64 atoms [I] now 3776 atoms [I] NP=3776 n=3776 [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 = Wed May 24 15:39:45 2023 CPU time spent: 2.419269 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:41:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 16 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 17 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=4352 [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) = 0.03125 [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) = 0.27811768949827 [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= 3.1250000000e-02 0.0000000000e+00 1.2500000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=5.064320e+01 pxpb=0.000000e+00 pypb=7.609657e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2243 need remove atom 2247 need remove atom 2251 need remove atom 2255 need remove atom 2257 need remove atom 2259 need remove atom 2261 need remove atom 2263 need remove atom 2265 need remove atom 2267 need remove atom 2269 need remove atom 2271 need remove atom 2273 need remove atom 2275 need remove atom 2277 need remove atom 2279 need remove atom 2281 need remove atom 2283 need remove atom 2285 need remove atom 2287 need remove atom 2289 need remove atom 2291 need remove atom 2293 need remove atom 2295 need remove atom 2297 need remove atom 2299 need remove atom 2301 need remove atom 2303 need remove atom 2305 need remove atom 2307 need remove atom 2309 need remove atom 2311 need remove atom 2313 need remove atom 2315 need remove atom 2317 need remove atom 2319 need remove atom 2321 need remove atom 2323 need remove atom 2325 need remove atom 2327 need remove atom 2329 need remove atom 2331 need remove atom 2333 need remove atom 2335 need remove atom 2337 need remove atom 2339 need remove atom 2341 need remove atom 2343 need remove atom 2345 need remove atom 2347 need remove atom 2349 need remove atom 2351 need remove atom 2353 need remove atom 2355 need remove atom 2357 need remove atom 2359 need remove atom 2361 need remove atom 2363 need remove atom 2365 need remove atom 2367 need remove atom 2369 need remove atom 2371 need remove atom 2373 need remove atom 2375 need remove atom 2377 need remove atom 2379 need remove atom 2381 need remove atom 2383 [I] need removenum=68 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2082828233e-01 1.0091261818e-01 3.4762135663e-01 dub= -3.3645907876e-01 1.0091483054e-01 -3.5398270066e-01 duc= 3.2082919622e-01 -1.0220440895e-01 3.4762247234e-01 [I] overall tilt ux= -6.5728736108e-01 2.2123525729e-06 -7.0160405730e-01 uy= 9.1388670465e-07 -2.0311702713e-01 1.1157028303e-06 [I] storedr[0]= -1.1241316643e-02 3.9719451217e-02 9.1499833513e-03 [I] originally 4352 atoms [I] insert 0 atoms [I] now 4352 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4352 atoms [I] remove 68 atoms [I] now 4284 atoms [I] NP=4284 n=4284 [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 = Wed May 24 15:41:03 2023 CPU time spent: 2.827735 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:43:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 17 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=4896 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.029411764705882 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.9411764706e-02 0.0000000000e+00 1.2500000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=5.380840e+01 pxpb=0.000000e+00 pypb=8.057284e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2384 need remove atom 2386 need remove atom 2388 need remove atom 2390 need remove atom 2392 need remove atom 2394 need remove atom 2396 need remove atom 2398 need remove atom 2400 need remove atom 2402 need remove atom 2404 need remove atom 2406 need remove atom 2408 need remove atom 2410 need remove atom 2412 need remove atom 2414 need remove atom 2416 need remove atom 2418 need remove atom 2420 need remove atom 2422 need remove atom 2424 need remove atom 2426 need remove atom 2428 need remove atom 2430 need remove atom 2432 need remove atom 2434 need remove atom 2436 need remove atom 2438 need remove atom 2440 need remove atom 2442 need remove atom 2444 need remove atom 2446 need remove atom 2448 need remove atom 2450 need remove atom 2452 need remove atom 2454 need remove atom 2456 need remove atom 2458 need remove atom 2460 need remove atom 2462 need remove atom 2464 need remove atom 2466 need remove atom 2468 need remove atom 2470 need remove atom 2472 need remove atom 2474 need remove atom 2476 need remove atom 2478 need remove atom 2480 need remove atom 2482 need remove atom 2484 need remove atom 2486 need remove atom 2488 need remove atom 2490 need remove atom 2492 need remove atom 2494 need remove atom 2496 need remove atom 2498 need remove atom 2500 need remove atom 2502 need remove atom 2504 need remove atom 2506 need remove atom 2508 need remove atom 2510 need remove atom 2512 need remove atom 2514 need remove atom 2516 need remove atom 2518 need remove atom 2520 need remove atom 2522 need remove atom 2524 need remove atom 2526 [I] need removenum=72 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2054676213e-01 1.0100798174e-01 3.4709006576e-01 dub= -3.3614745007e-01 1.0101016000e-01 -3.5337252999e-01 duc= 3.2054767851e-01 -1.0229282708e-01 3.4709118057e-01 [I] overall tilt ux= -6.5669421220e-01 2.1782537916e-06 -7.0046259575e-01 uy= 9.1637830668e-07 -2.0330080882e-01 1.1148073548e-06 [I] storedr[0]= -1.1036109030e-02 3.7327507623e-02 8.5145717673e-03 [I] originally 4896 atoms [I] insert 0 atoms [I] now 4896 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4896 atoms [I] remove 72 atoms [I] now 4824 atoms [I] NP=4824 n=4824 [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 = Wed May 24 15:43:18 2023 CPU time spent: 3.070767 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:44:37 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 18 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=5472 [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) = 0.125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 1.2500000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=5.697360e+01 pxpb=0.000000e+00 pypb=8.504911e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2817 need remove atom 2819 need remove atom 2821 need remove atom 2823 need remove atom 2825 need remove atom 2827 need remove atom 2829 need remove atom 2831 need remove atom 2833 need remove atom 2835 need remove atom 2837 need remove atom 2839 need remove atom 2841 need remove atom 2843 need remove atom 2845 need remove atom 2847 need remove atom 2849 need remove atom 2851 need remove atom 2853 need remove atom 2855 need remove atom 2857 need remove atom 2859 need remove atom 2861 need remove atom 2863 need remove atom 2865 need remove atom 2867 need remove atom 2869 need remove atom 2871 need remove atom 2873 need remove atom 2875 need remove atom 2877 need remove atom 2879 need remove atom 2881 need remove atom 2883 need remove atom 2885 need remove atom 2887 need remove atom 2889 need remove atom 2891 need remove atom 2893 need remove atom 2895 need remove atom 2897 need remove atom 2899 need remove atom 2901 need remove atom 2903 need remove atom 2905 need remove atom 2907 need remove atom 2909 need remove atom 2911 need remove atom 2913 need remove atom 2915 need remove atom 2917 need remove atom 2919 need remove atom 2921 need remove atom 2923 need remove atom 2925 need remove atom 2927 need remove atom 2929 need remove atom 2931 need remove atom 2933 need remove atom 2935 need remove atom 2937 need remove atom 2939 need remove atom 2941 need remove atom 2943 need remove atom 2945 need remove atom 2947 need remove atom 2949 need remove atom 2951 need remove atom 2953 need remove atom 2955 need remove atom 2957 need remove atom 2959 need remove atom 2961 need remove atom 2965 need remove atom 2969 need remove atom 2973 [I] need removenum=76 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2029485509e-01 1.0109300056e-01 3.4661569555e-01 dub= -3.3586832569e-01 1.0109514811e-01 -3.5282766173e-01 duc= 3.2029577368e-01 -1.0237164935e-01 3.4661680954e-01 [I] overall tilt ux= -6.5616318078e-01 2.1475506351e-06 -6.9944335729e-01 uy= 9.1858780055e-07 -2.0346464990e-01 1.1139901078e-06 [I] storedr[0]= -1.0850618337e-02 3.5202004529e-02 7.9463063543e-03 [I] originally 5472 atoms [I] insert 0 atoms [I] now 5472 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5472 atoms [I] remove 76 atoms [I] now 5396 atoms [I] NP=5396 n=5396 [I] ASSIGN finalcnfile = dipole_1.8.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.8.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.8.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 24 15:44:41 2023 CPU time spent: 3.446287 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:47:44 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 19 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 20 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=7600 [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) = 0.026315789473684 [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) = 0.27811768949827 [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= 2.6315789474e-02 0.0000000000e+00 1.0000000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=6.013880e+01 pxpb=0.000000e+00 pypb=8.952538e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3700 need remove atom 3704 need remove atom 3708 need remove atom 3712 need remove atom 3716 need remove atom 3720 need remove atom 3722 need remove atom 3724 need remove atom 3726 need remove atom 3728 need remove atom 3730 need remove atom 3732 need remove atom 3734 need remove atom 3736 need remove atom 3738 need remove atom 3740 need remove atom 3742 need remove atom 3744 need remove atom 3746 need remove atom 3748 need remove atom 3750 need remove atom 3752 need remove atom 3754 need remove atom 3756 need remove atom 3758 need remove atom 3760 need remove atom 3762 need remove atom 3764 need remove atom 3766 need remove atom 3768 need remove atom 3770 need remove atom 3772 need remove atom 3774 need remove atom 3776 need remove atom 3778 need remove atom 3780 need remove atom 3782 need remove atom 3784 need remove atom 3786 need remove atom 3788 need remove atom 3790 need remove atom 3792 need remove atom 3794 need remove atom 3796 need remove atom 3798 need remove atom 3800 need remove atom 3802 need remove atom 3804 need remove atom 3806 need remove atom 3808 need remove atom 3810 need remove atom 3812 need remove atom 3814 need remove atom 3816 need remove atom 3818 need remove atom 3820 need remove atom 3822 need remove atom 3824 need remove atom 3826 need remove atom 3828 need remove atom 3830 need remove atom 3832 need remove atom 3834 need remove atom 3836 need remove atom 3838 need remove atom 3840 need remove atom 3842 need remove atom 3844 need remove atom 3846 need remove atom 3848 need remove atom 3850 need remove atom 3852 need remove atom 3854 need remove atom 3856 need remove atom 3858 need remove atom 3860 need remove atom 3862 need remove atom 3864 need remove atom 3866 need remove atom 3868 need remove atom 3870 need remove atom 3872 need remove atom 3874 need remove atom 3876 need remove atom 3878 need remove atom 3880 need remove atom 3882 need remove atom 3884 need remove atom 3886 need remove atom 3888 need remove atom 3890 need remove atom 3892 need remove atom 3894 need remove atom 3896 need remove atom 3898 need remove atom 3902 need remove atom 3906 need remove atom 3910 need remove atom 3914 need remove atom 3918 [I] need removenum=100 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2006812359e-01 1.0116926888e-01 3.4618956479e-01 dub= -3.3561687563e-01 1.0117138864e-01 -3.5233814752e-01 duc= 3.2006904415e-01 -1.0244235515e-01 3.4619067803e-01 [I] overall tilt ux= -6.5568499923e-01 2.1197636181e-06 -6.9852771231e-01 uy= 9.2056029999e-07 -2.0361162403e-01 1.1132417571e-06 [I] storedr[0]= -1.0682388455e-02 3.3300976606e-02 7.4348849080e-03 [I] originally 7600 atoms [I] insert 0 atoms [I] now 7600 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7600 atoms [I] remove 100 atoms [I] now 7500 atoms [I] NP=7500 n=7500 [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 = Wed May 24 15:47:49 2023 CPU time spent: 5.033327 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:50:25 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 20 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 21 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=8400 [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) = 0.025 [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) = 0.27811768949827 [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= 2.5000000000e-02 0.0000000000e+00 1.0000000000e-01 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=6.330400e+01 pxpb=0.000000e+00 pypb=9.400164e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4303 need remove atom 4307 need remove atom 4311 need remove atom 4315 need remove atom 4319 need remove atom 4321 need remove atom 4323 need remove atom 4325 need remove atom 4327 need remove atom 4329 need remove atom 4331 need remove atom 4333 need remove atom 4335 need remove atom 4337 need remove atom 4339 need remove atom 4341 need remove atom 4343 need remove atom 4345 need remove atom 4347 need remove atom 4349 need remove atom 4351 need remove atom 4353 need remove atom 4355 need remove atom 4357 need remove atom 4359 need remove atom 4361 need remove atom 4363 need remove atom 4365 need remove atom 4367 need remove atom 4369 need remove atom 4371 need remove atom 4373 need remove atom 4375 need remove atom 4377 need remove atom 4379 need remove atom 4381 need remove atom 4383 need remove atom 4385 need remove atom 4387 need remove atom 4389 need remove atom 4391 need remove atom 4393 need remove atom 4395 need remove atom 4397 need remove atom 4399 need remove atom 4401 need remove atom 4403 need remove atom 4405 need remove atom 4407 need remove atom 4409 need remove atom 4411 need remove atom 4413 need remove atom 4415 need remove atom 4417 need remove atom 4419 need remove atom 4421 need remove atom 4423 need remove atom 4425 need remove atom 4427 need remove atom 4429 need remove atom 4431 need remove atom 4433 need remove atom 4435 need remove atom 4437 need remove atom 4439 need remove atom 4441 need remove atom 4443 need remove atom 4445 need remove atom 4447 need remove atom 4449 need remove atom 4451 need remove atom 4453 need remove atom 4455 need remove atom 4457 need remove atom 4459 need remove atom 4461 need remove atom 4463 need remove atom 4465 need remove atom 4467 need remove atom 4469 need remove atom 4471 need remove atom 4473 need remove atom 4475 need remove atom 4477 need remove atom 4479 need remove atom 4481 need remove atom 4483 need remove atom 4485 need remove atom 4487 need remove atom 4489 need remove atom 4491 need remove atom 4493 need remove atom 4495 need remove atom 4497 need remove atom 4499 need remove atom 4501 need remove atom 4503 need remove atom 4505 need remove atom 4507 need remove atom 4509 need remove atom 4511 need remove atom 4513 need remove atom 4515 need remove atom 4517 need remove atom 4519 [I] need removenum=105 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.1986297425e-01 1.0123806978e-01 3.4580467200e-01 dub= -3.3538918110e-01 1.0124016428e-01 -3.5189596165e-01 duc= 3.1986389658e-01 -1.0250613504e-01 3.4580578455e-01 [I] overall tilt ux= -6.5525215535e-01 2.0944987749e-06 -6.9770063365e-01 uy= 9.2233182430e-07 -2.0374420482e-01 1.1125543045e-06 [I] storedr[0]= -1.0529300373e-02 3.1590797689e-02 6.9720451203e-03 [I] originally 8400 atoms [I] insert 0 atoms [I] now 8400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 8400 atoms [I] remove 105 atoms [I] now 8295 atoms [I] NP=8295 n=8295 [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 = Wed May 24 15:50:31 2023 CPU time spent: 5.554876 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:52:33 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 25 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 27 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=16200 [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) = 0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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 8.3333333333e-02 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=7.913000e+01 pxpb=0.000000e+00 pypb=1.208593e+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= 3.2214165495e-01 1.0046286259e-01 3.5011629980e-01 dub= -3.3790854066e-01 1.0046523094e-01 -3.5684691280e-01 duc= 3.2214255690e-01 -1.0178734285e-01 3.5011741943e-01 [I] overall tilt ux= -6.6005019561e-01 2.3683527362e-06 -7.0696321260e-01 uy= 9.0195127717e-07 -2.0225020543e-01 1.1196257089e-06 [I] storedr[0]= -1.0313581511e-02 2.5340964297e-02 4.1431642901e-03 [I] originally 16200 atoms [I] insert 0 atoms [I] now 16200 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 16200 atoms [I] remove 0 atoms [I] now 16200 atoms [I] NP=16200 n=16200 [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 = Wed May 24 15:52:45 2023 CPU time spent: 10.828681 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:53:27 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 30 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 32 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=26880 [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) = 0.016666666666667 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.071428571428571 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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= 1.6666666667e-02 0.0000000000e+00 7.1428571429e-02 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=9.495600e+01 pxpb=0.000000e+00 pypb=1.432406e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 12768 need remove atom 12772 need remove atom 12776 need remove atom 12780 need remove atom 12784 need remove atom 12788 need remove atom 12792 need remove atom 12796 need remove atom 12798 need remove atom 12800 need remove atom 12802 need remove atom 12804 need remove atom 12806 need remove atom 12808 need remove atom 12810 need remove atom 12812 need remove atom 12814 need remove atom 12816 need remove atom 12818 need remove atom 12820 need remove atom 12822 need remove atom 12824 need remove atom 12826 need remove atom 12828 need remove atom 12830 need remove atom 12832 need remove atom 12834 need remove atom 12836 need remove atom 12838 need remove atom 12840 need remove atom 12842 need remove atom 12844 need remove atom 12846 need remove atom 12848 need remove atom 12850 need remove atom 12852 need remove atom 12854 need remove atom 12856 need remove atom 12858 need remove atom 12860 need remove atom 12862 need remove atom 12864 need remove atom 12866 need remove atom 12868 need remove atom 12870 need remove atom 12872 need remove atom 12874 need remove atom 12876 need remove atom 12878 need remove atom 12880 need remove atom 12882 need remove atom 12884 need remove atom 12886 need remove atom 12888 need remove atom 12890 need remove atom 12892 need remove atom 12894 need remove atom 12896 need remove atom 12898 need remove atom 12900 need remove atom 12902 need remove atom 12904 need remove atom 12906 need remove atom 12908 need remove atom 12910 need remove atom 12912 need remove atom 12914 need remove atom 12916 need remove atom 12918 need remove atom 12920 need remove atom 12922 need remove atom 12924 need remove atom 12926 need remove atom 12928 need remove atom 12930 need remove atom 12932 need remove atom 12934 need remove atom 12936 need remove atom 12938 need remove atom 12940 need remove atom 12942 need remove atom 12944 need remove atom 12946 need remove atom 12948 need remove atom 12950 need remove atom 12952 need remove atom 12954 need remove atom 12956 need remove atom 12958 need remove atom 12960 need remove atom 12962 need remove atom 12964 need remove atom 12966 need remove atom 12968 need remove atom 12970 need remove atom 12972 need remove atom 12974 need remove atom 12976 need remove atom 12978 need remove atom 12980 need remove atom 12982 need remove atom 12984 need remove atom 12986 need remove atom 12988 need remove atom 12990 need remove atom 12992 need remove atom 12994 need remove atom 12996 need remove atom 12998 need remove atom 13000 need remove atom 13002 need remove atom 13004 need remove atom 13006 need remove atom 13008 need remove atom 13010 need remove atom 13012 need remove atom 13014 need remove atom 13016 need remove atom 13018 need remove atom 13020 need remove atom 13022 need remove atom 13024 need remove atom 13026 need remove atom 13028 need remove atom 13030 need remove atom 13032 need remove atom 13034 need remove atom 13036 need remove atom 13038 need remove atom 13040 need remove atom 13042 need remove atom 13044 need remove atom 13046 need remove atom 13048 need remove atom 13050 need remove atom 13052 need remove atom 13054 need remove atom 13056 need remove atom 13058 need remove atom 13060 need remove atom 13062 need remove atom 13064 need remove atom 13066 need remove atom 13068 need remove atom 13070 need remove atom 13072 need remove atom 13074 need remove atom 13076 need remove atom 13078 need remove atom 13080 need remove atom 13082 need remove atom 13084 need remove atom 13086 need remove atom 13088 need remove atom 13090 need remove atom 13092 need remove atom 13094 need remove atom 13096 need remove atom 13098 need remove atom 13100 need remove atom 13102 need remove atom 13104 need remove atom 13106 need remove atom 13108 need remove atom 13110 need remove atom 13112 need remove atom 13114 need remove atom 13116 need remove atom 13118 need remove atom 13120 need remove atom 13122 need remove atom 13124 need remove atom 13126 need remove atom 13128 need remove atom 13130 need remove atom 13132 need remove atom 13134 need remove atom 13136 need remove atom 13138 need remove atom 13140 need remove atom 13142 need remove atom 13144 need remove atom 13146 need remove atom 13148 need remove atom 13150 need remove atom 13152 need remove atom 13154 need remove atom 13156 need remove atom 13158 need remove atom 13160 need remove atom 13162 need remove atom 13164 need remove atom 13166 need remove atom 13168 need remove atom 13170 need remove atom 13172 need remove atom 13174 need remove atom 13176 need remove atom 13178 need remove atom 13180 need remove atom 13182 need remove atom 13184 need remove atom 13186 need remove atom 13188 need remove atom 13190 need remove atom 13192 need remove atom 13194 need remove atom 13196 need remove atom 13198 need remove atom 13200 need remove atom 13202 need remove atom 13204 need remove atom 13206 need remove atom 13208 need remove atom 13210 need remove atom 13212 need remove atom 13214 need remove atom 13218 need remove atom 13222 need remove atom 13226 need remove atom 13230 need remove atom 13234 need remove atom 13238 need remove atom 13242 [I] need removenum=224 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2114496077e-01 1.0080490425e-01 3.4822046491e-01 dub= -3.3680923373e-01 1.0080715469e-01 -3.5467065699e-01 duc= 3.2114587183e-01 -1.0210453372e-01 3.4822158160e-01 [I] overall tilt ux= -6.5795419450e-01 2.2504361330e-06 -7.0289112191e-01 uy= 9.1105573768e-07 -2.0290943797e-01 1.1166873808e-06 [I] storedr[0]= -9.8306725993e-03 2.0959311318e-02 3.1778138975e-03 [I] originally 26880 atoms [I] insert 0 atoms [I] now 26880 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 26880 atoms [I] remove 224 atoms [I] now 26656 atoms [I] NP=26656 n=26656 [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 = Wed May 24 15:53:47 2023 CPU time spent: 17.744463 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:55:21 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 35 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 37 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 8 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=41440 [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) = 0.014285714285714 [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) = 0.27811768949827 [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= 1.4285714286e-02 0.0000000000e+00 6.2500000000e-02 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=1.107820e+02 pxpb=0.000000e+00 pypb=1.656219e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 20419 need remove atom 20423 need remove atom 20427 need remove atom 20431 need remove atom 20435 need remove atom 20439 need remove atom 20443 need remove atom 20447 need remove atom 20449 need remove atom 20451 need remove atom 20453 need remove atom 20455 need remove atom 20457 need remove atom 20459 need remove atom 20461 need remove atom 20463 need remove atom 20465 need remove atom 20467 need remove atom 20469 need remove atom 20471 need remove atom 20473 need remove atom 20475 need remove atom 20477 need remove atom 20479 need remove atom 20481 need remove atom 20483 need remove atom 20485 need remove atom 20487 need remove atom 20489 need remove atom 20491 need remove atom 20493 need remove atom 20495 need remove atom 20497 need remove atom 20499 need remove atom 20501 need remove atom 20503 need remove atom 20505 need remove atom 20507 need remove atom 20509 need remove atom 20511 need remove atom 20513 need remove atom 20515 need remove atom 20517 need remove atom 20519 need remove atom 20521 need remove atom 20523 need remove atom 20525 need remove atom 20527 need remove atom 20529 need remove atom 20531 need remove atom 20533 need remove atom 20535 need remove atom 20537 need remove atom 20539 need remove atom 20541 need remove atom 20543 need remove atom 20545 need remove atom 20547 need remove atom 20549 need remove atom 20551 need remove atom 20553 need remove atom 20555 need remove atom 20557 need remove atom 20559 need remove atom 20561 need remove atom 20563 need remove atom 20565 need remove atom 20567 need remove atom 20569 need remove atom 20571 need remove atom 20573 need remove atom 20575 need remove atom 20577 need remove atom 20579 need remove atom 20581 need remove atom 20583 need remove atom 20585 need remove atom 20587 need remove atom 20589 need remove atom 20591 need remove atom 20593 need remove atom 20595 need remove atom 20597 need remove atom 20599 need remove atom 20601 need remove atom 20603 need remove atom 20605 need remove atom 20607 need remove atom 20609 need remove atom 20611 need remove atom 20613 need remove atom 20615 need remove atom 20617 need remove atom 20619 need remove atom 20621 need remove atom 20623 need remove atom 20625 need remove atom 20627 need remove atom 20629 need remove atom 20631 need remove atom 20633 need remove atom 20635 need remove atom 20637 need remove atom 20639 need remove atom 20641 need remove atom 20643 need remove atom 20645 need remove atom 20647 need remove atom 20649 need remove atom 20651 need remove atom 20653 need remove atom 20655 need remove atom 20657 need remove atom 20659 need remove atom 20661 need remove atom 20663 need remove atom 20665 need remove atom 20667 need remove atom 20669 need remove atom 20671 need remove atom 20673 need remove atom 20675 need remove atom 20677 need remove atom 20679 need remove atom 20681 need remove atom 20683 need remove atom 20685 need remove atom 20687 need remove atom 20689 need remove atom 20691 need remove atom 20693 need remove atom 20695 need remove atom 20697 need remove atom 20699 need remove atom 20701 need remove atom 20703 need remove atom 20705 need remove atom 20707 need remove atom 20709 need remove atom 20711 need remove atom 20713 need remove atom 20715 need remove atom 20717 need remove atom 20719 need remove atom 20721 need remove atom 20723 need remove atom 20725 need remove atom 20727 need remove atom 20729 need remove atom 20731 need remove atom 20733 need remove atom 20735 need remove atom 20737 need remove atom 20739 need remove atom 20741 need remove atom 20743 need remove atom 20745 need remove atom 20747 need remove atom 20749 need remove atom 20751 need remove atom 20753 need remove atom 20755 need remove atom 20757 need remove atom 20759 need remove atom 20761 need remove atom 20763 need remove atom 20765 need remove atom 20767 need remove atom 20769 need remove atom 20771 need remove atom 20773 need remove atom 20775 need remove atom 20777 need remove atom 20779 need remove atom 20781 need remove atom 20783 need remove atom 20785 need remove atom 20787 need remove atom 20789 need remove atom 20791 need remove atom 20793 need remove atom 20795 need remove atom 20797 need remove atom 20799 need remove atom 20801 need remove atom 20803 need remove atom 20805 need remove atom 20807 need remove atom 20809 need remove atom 20811 need remove atom 20813 need remove atom 20815 need remove atom 20817 need remove atom 20819 need remove atom 20821 need remove atom 20823 need remove atom 20825 need remove atom 20827 need remove atom 20829 need remove atom 20831 need remove atom 20833 need remove atom 20835 need remove atom 20837 need remove atom 20839 need remove atom 20841 need remove atom 20843 need remove atom 20845 need remove atom 20847 need remove atom 20849 need remove atom 20851 need remove atom 20853 need remove atom 20855 need remove atom 20857 need remove atom 20859 need remove atom 20861 need remove atom 20863 need remove atom 20865 need remove atom 20867 need remove atom 20869 need remove atom 20871 need remove atom 20873 need remove atom 20875 need remove atom 20877 need remove atom 20879 need remove atom 20881 need remove atom 20883 need remove atom 20885 need remove atom 20887 need remove atom 20889 need remove atom 20891 need remove atom 20893 need remove atom 20895 need remove atom 20897 need remove atom 20899 need remove atom 20901 need remove atom 20903 need remove atom 20905 need remove atom 20907 need remove atom 20909 need remove atom 20911 need remove atom 20913 need remove atom 20915 need remove atom 20917 need remove atom 20919 need remove atom 20921 need remove atom 20923 need remove atom 20925 need remove atom 20927 need remove atom 20929 need remove atom 20931 need remove atom 20933 need remove atom 20935 need remove atom 20937 need remove atom 20939 need remove atom 20941 need remove atom 20943 need remove atom 20945 need remove atom 20947 need remove atom 20949 need remove atom 20951 need remove atom 20953 need remove atom 20955 need remove atom 20957 need remove atom 20959 need remove atom 20961 need remove atom 20963 need remove atom 20965 need remove atom 20967 need remove atom 20969 need remove atom 20971 need remove atom 20973 need remove atom 20975 need remove atom 20977 need remove atom 20979 need remove atom 20981 need remove atom 20983 need remove atom 20985 need remove atom 20987 need remove atom 20989 need remove atom 20991 need remove atom 20993 need remove atom 20995 need remove atom 20997 need remove atom 20999 need remove atom 21001 need remove atom 21003 need remove atom 21005 need remove atom 21007 need remove atom 21009 need remove atom 21011 need remove atom 21013 need remove atom 21015 need remove atom 21017 need remove atom 21019 need remove atom 21021 need remove atom 21023 [I] need removenum=296 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2041740677e-01 1.0105167630e-01 3.4684635294e-01 dub= -3.3600415092e-01 1.0105383881e-01 -3.5309260608e-01 duc= 3.2041832428e-01 -1.0233333752e-01 3.4684746733e-01 [I] overall tilt ux= -6.5642155769e-01 2.1625099801e-06 -6.9993895902e-01 uy= 9.1751525283e-07 -2.0338501382e-01 1.1143895679e-06 [I] storedr[0]= -9.4864186399e-03 1.7839771495e-02 2.4578185494e-03 [I] originally 41440 atoms [I] insert 0 atoms [I] now 41440 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 41440 atoms [I] remove 296 atoms [I] now 41144 atoms [I] NP=41144 n=41144 [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 = Wed May 24 15:55:51 2023 CPU time spent: 27.255540 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 15:58:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 40 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 42 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 9 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=60480 [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) = 0.0125 [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) = 0.27811768949827 [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= 1.2500000000e-02 0.0000000000e+00 5.5555555556e-02 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=1.266080e+02 pxpb=0.000000e+00 pypb=1.880033e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 29124 need remove atom 29126 need remove atom 29128 need remove atom 29130 need remove atom 29132 need remove atom 29134 need remove atom 29136 need remove atom 29138 need remove atom 29140 need remove atom 29142 need remove atom 29144 need remove atom 29146 need remove atom 29148 need remove atom 29150 need remove atom 29152 need remove atom 29154 need remove atom 29156 need remove atom 29158 need remove atom 29160 need remove atom 29162 need remove atom 29164 need remove atom 29166 need remove atom 29168 need remove atom 29170 need remove atom 29172 need remove atom 29174 need remove atom 29176 need remove atom 29178 need remove atom 29180 need remove atom 29182 need remove atom 29184 need remove atom 29186 need remove atom 29188 need remove atom 29190 need remove atom 29192 need remove atom 29194 need remove atom 29196 need remove atom 29198 need remove atom 29200 need remove atom 29202 need remove atom 29204 need remove atom 29206 need remove atom 29208 need remove atom 29210 need remove atom 29212 need remove atom 29214 need remove atom 29216 need remove atom 29218 need remove atom 29220 need remove atom 29222 need remove atom 29224 need remove atom 29226 need remove atom 29228 need remove atom 29230 need remove atom 29232 need remove atom 29234 need remove atom 29236 need remove atom 29238 need remove atom 29240 need remove atom 29242 need remove atom 29244 need remove atom 29246 need remove atom 29248 need remove atom 29250 need remove atom 29252 need remove atom 29254 need remove atom 29256 need remove atom 29258 need remove atom 29260 need remove atom 29262 need remove atom 29264 need remove atom 29266 need remove atom 29268 need remove atom 29270 need remove atom 29272 need remove atom 29274 need remove atom 29276 need remove atom 29278 need remove atom 29280 need remove atom 29282 need remove atom 29284 need remove atom 29286 need remove atom 29288 need remove atom 29290 need remove atom 29292 need remove atom 29294 need remove atom 29296 need remove atom 29298 need remove atom 29300 need remove atom 29302 need remove atom 29304 need remove atom 29306 need remove atom 29308 need remove atom 29310 need remove atom 29312 need remove atom 29314 need remove atom 29316 need remove atom 29318 need remove atom 29320 need remove atom 29322 need remove atom 29324 need remove atom 29326 need remove atom 29328 need remove atom 29330 need remove atom 29332 need remove atom 29334 need remove atom 29336 need remove atom 29338 need remove atom 29340 need remove atom 29342 need remove atom 29344 need remove atom 29346 need remove atom 29348 need remove atom 29350 need remove atom 29352 need remove atom 29354 need remove atom 29356 need remove atom 29358 need remove atom 29360 need remove atom 29362 need remove atom 29364 need remove atom 29366 need remove atom 29368 need remove atom 29370 need remove atom 29372 need remove atom 29374 need remove atom 29376 need remove atom 29378 need remove atom 29380 need remove atom 29382 need remove atom 29384 need remove atom 29386 need remove atom 29388 need remove atom 29390 need remove atom 29392 need remove atom 29394 need remove atom 29396 need remove atom 29398 need remove atom 29400 need remove atom 29402 need remove atom 29404 need remove atom 29406 need remove atom 29408 need remove atom 29410 need remove atom 29412 need remove atom 29414 need remove atom 29416 need remove atom 29418 need remove atom 29420 need remove atom 29422 need remove atom 29424 need remove atom 29426 need remove atom 29428 need remove atom 29430 need remove atom 29432 need remove atom 29434 need remove atom 29436 need remove atom 29438 need remove atom 29440 need remove atom 29442 need remove atom 29444 need remove atom 29446 need remove atom 29448 need remove atom 29450 need remove atom 29452 need remove atom 29454 need remove atom 29456 need remove atom 29458 need remove atom 29460 need remove atom 29462 need remove atom 29464 need remove atom 29466 need remove atom 29468 need remove atom 29470 need remove atom 29472 need remove atom 29474 need remove atom 29476 need remove atom 29478 need remove atom 29480 need remove atom 29482 need remove atom 29484 need remove atom 29486 need remove atom 29488 need remove atom 29490 need remove atom 29492 need remove atom 29494 need remove atom 29496 need remove atom 29498 need remove atom 29500 need remove atom 29502 need remove atom 29504 need remove atom 29506 need remove atom 29508 need remove atom 29510 need remove atom 29512 need remove atom 29514 need remove atom 29516 need remove atom 29518 need remove atom 29520 need remove atom 29522 need remove atom 29524 need remove atom 29526 need remove atom 29528 need remove atom 29530 need remove atom 29532 need remove atom 29534 need remove atom 29536 need remove atom 29538 need remove atom 29540 need remove atom 29542 need remove atom 29544 need remove atom 29546 need remove atom 29548 need remove atom 29550 need remove atom 29552 need remove atom 29554 need remove atom 29556 need remove atom 29558 need remove atom 29560 need remove atom 29562 need remove atom 29564 need remove atom 29566 need remove atom 29568 need remove atom 29570 need remove atom 29572 need remove atom 29574 need remove atom 29576 need remove atom 29578 need remove atom 29580 need remove atom 29582 need remove atom 29584 need remove atom 29586 need remove atom 29588 need remove atom 29590 need remove atom 29592 need remove atom 29594 need remove atom 29596 need remove atom 29598 need remove atom 29600 need remove atom 29602 need remove atom 29604 need remove atom 29606 need remove atom 29608 need remove atom 29610 need remove atom 29612 need remove atom 29614 need remove atom 29616 need remove atom 29618 need remove atom 29620 need remove atom 29622 need remove atom 29624 need remove atom 29626 need remove atom 29628 need remove atom 29630 need remove atom 29632 need remove atom 29634 need remove atom 29636 need remove atom 29638 need remove atom 29640 need remove atom 29642 need remove atom 29644 need remove atom 29646 need remove atom 29648 need remove atom 29650 need remove atom 29652 need remove atom 29654 need remove atom 29656 need remove atom 29658 need remove atom 29660 need remove atom 29662 need remove atom 29664 need remove atom 29666 need remove atom 29668 need remove atom 29670 need remove atom 29672 need remove atom 29674 need remove atom 29676 need remove atom 29678 need remove atom 29680 need remove atom 29682 need remove atom 29684 need remove atom 29686 need remove atom 29688 need remove atom 29690 need remove atom 29692 need remove atom 29694 need remove atom 29696 need remove atom 29698 need remove atom 29700 need remove atom 29702 need remove atom 29704 need remove atom 29706 need remove atom 29708 need remove atom 29710 need remove atom 29712 need remove atom 29714 need remove atom 29716 need remove atom 29718 need remove atom 29720 need remove atom 29722 need remove atom 29724 need remove atom 29726 need remove atom 29728 need remove atom 29730 need remove atom 29732 need remove atom 29734 need remove atom 29736 need remove atom 29738 need remove atom 29740 need remove atom 29742 need remove atom 29744 need remove atom 29746 need remove atom 29748 need remove atom 29750 need remove atom 29752 need remove atom 29754 need remove atom 29756 need remove atom 29758 need remove atom 29760 need remove atom 29762 need remove atom 29764 need remove atom 29766 need remove atom 29768 need remove atom 29770 need remove atom 29772 need remove atom 29774 need remove atom 29776 need remove atom 29778 need remove atom 29780 need remove atom 29782 need remove atom 29784 need remove atom 29786 need remove atom 29788 need remove atom 29790 need remove atom 29792 need remove atom 29794 need remove atom 29796 need remove atom 29798 need remove atom 29800 need remove atom 29802 need remove atom 29804 need remove atom 29806 need remove atom 29808 need remove atom 29810 need remove atom 29812 need remove atom 29814 need remove atom 29816 need remove atom 29818 need remove atom 29820 need remove atom 29822 need remove atom 29824 need remove atom 29826 need remove atom 29828 need remove atom 29830 need remove atom 29832 need remove atom 29834 need remove atom 29836 need remove atom 29838 need remove atom 29840 need remove atom 29842 need remove atom 29844 need remove atom 29846 need remove atom 29848 need remove atom 29850 need remove atom 29852 need remove atom 29854 need remove atom 29856 need remove atom 29858 need remove atom 29860 need remove atom 29862 need remove atom 29864 need remove atom 29866 need remove atom 29868 need remove atom 29870 need remove atom 29872 need remove atom 29874 need remove atom 29876 need remove atom 29878 [I] need removenum=378 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.1986297425e-01 1.0123806978e-01 3.4580467200e-01 dub= -3.3538918110e-01 1.0124016428e-01 -3.5189596165e-01 duc= 3.1986389658e-01 -1.0250613504e-01 3.4580578455e-01 [I] overall tilt ux= -6.5525215535e-01 2.0944987755e-06 -6.9770063365e-01 uy= 9.2233182430e-07 -2.0374420482e-01 1.1125543045e-06 [I] storedr[0]= -9.2295046920e-03 1.5506968849e-02 1.9002364520e-03 [I] originally 60480 atoms [I] insert 0 atoms [I] now 60480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 60480 atoms [I] remove 378 atoms [I] now 60102 atoms [I] NP=60102 n=60102 [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 = Wed May 24 15:58:53 2023 CPU time spent: 38.358035 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 24 16:03:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = 0 [I] ASSIGN makecnspec(1) = 0 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 45 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 48 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 10 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 0 -1 1 0 1 1 1 0 0]; basis=[ 0.5 0.5 0 0 0 0 0 0 0 1 0.5 0 0.5 0 2 0 0.5 0.5 0 3 ]; [I] makecn: _NP=86400 [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) = 0.011111111111111 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.05 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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= 1.1111111111e-02 0.0000000000e+00 5.0000000000e-02 b= 1.5826000050e+00 0.0000000000e+00 2.2381343908e+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=1.582600004971 by=0 pxpa=1.424340e+02 pxpb=0.000000e+00 pypb=2.148609e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 42723 need remove atom 42727 need remove atom 42731 need remove atom 42735 need remove atom 42739 need remove atom 42743 need remove atom 42747 need remove atom 42751 need remove atom 42755 need remove atom 42759 need remove atom 42761 need remove atom 42763 need remove atom 42765 need remove atom 42767 need remove atom 42769 need remove atom 42771 need remove atom 42773 need remove atom 42775 need remove atom 42777 need remove atom 42779 need remove atom 42781 need remove atom 42783 need remove atom 42785 need remove atom 42787 need remove atom 42789 need remove atom 42791 need remove atom 42793 need remove atom 42795 need remove atom 42797 need remove atom 42799 need remove atom 42801 need remove atom 42803 need remove atom 42805 need remove atom 42807 need remove atom 42809 need remove atom 42811 need remove atom 42813 need remove atom 42815 need remove atom 42817 need remove atom 42819 need remove atom 42821 need remove atom 42823 need remove atom 42825 need remove atom 42827 need remove atom 42829 need remove atom 42831 need remove atom 42833 need remove atom 42835 need remove atom 42837 need remove atom 42839 need remove atom 42841 need remove atom 42843 need remove atom 42845 need remove atom 42847 need remove atom 42849 need remove atom 42851 need remove atom 42853 need remove atom 42855 need remove atom 42857 need remove atom 42859 need remove atom 42861 need remove atom 42863 need remove atom 42865 need remove atom 42867 need remove atom 42869 need remove atom 42871 need remove atom 42873 need remove atom 42875 need remove atom 42877 need remove atom 42879 need remove atom 42881 need remove atom 42883 need remove atom 42885 need remove atom 42887 need remove atom 42889 need remove atom 42891 need remove atom 42893 need remove atom 42895 need remove atom 42897 need remove atom 42899 need remove atom 42901 need remove atom 42903 need remove atom 42905 need remove atom 42907 need remove atom 42909 need remove atom 42911 need remove atom 42913 need remove atom 42915 need remove atom 42917 need remove atom 42919 need remove atom 42921 need remove atom 42923 need remove atom 42925 need remove atom 42927 need remove atom 42929 need remove atom 42931 need remove atom 42933 need remove atom 42935 need remove atom 42937 need remove atom 42939 need remove atom 42941 need remove atom 42943 need remove atom 42945 need remove atom 42947 need remove atom 42949 need remove atom 42951 need remove atom 42953 need remove atom 42955 need remove atom 42957 need remove atom 42959 need remove atom 42961 need remove atom 42963 need remove atom 42965 need remove atom 42967 need remove atom 42969 need remove atom 42971 need remove atom 42973 need remove atom 42975 need remove atom 42977 need remove atom 42979 need remove atom 42981 need remove atom 42983 need remove atom 42985 need remove atom 42987 need remove atom 42989 need remove atom 42991 need remove atom 42993 need remove atom 42995 need remove atom 42997 need remove atom 42999 need remove atom 43001 need remove atom 43003 need remove atom 43005 need remove atom 43007 need remove atom 43009 need remove atom 43011 need remove atom 43013 need remove atom 43015 need remove atom 43017 need remove atom 43019 need remove atom 43021 need remove atom 43023 need remove atom 43025 need remove atom 43027 need remove atom 43029 need remove atom 43031 need remove atom 43033 need remove atom 43035 need remove atom 43037 need remove atom 43039 need remove atom 43041 need remove atom 43043 need remove atom 43045 need remove atom 43047 need remove atom 43049 need remove atom 43051 need remove atom 43053 need remove atom 43055 need remove atom 43057 need remove atom 43059 need remove atom 43061 need remove atom 43063 need remove atom 43065 need remove atom 43067 need remove atom 43069 need remove atom 43071 need remove atom 43073 need remove atom 43075 need remove atom 43077 need remove atom 43079 need remove atom 43081 need remove atom 43083 need remove atom 43085 need remove atom 43087 need remove atom 43089 need remove atom 43091 need remove atom 43093 need remove atom 43095 need remove atom 43097 need remove atom 43099 need remove atom 43101 need remove atom 43103 need remove atom 43105 need remove atom 43107 need remove atom 43109 need remove atom 43111 need remove atom 43113 need remove atom 43115 need remove atom 43117 need remove atom 43119 need remove atom 43121 need remove atom 43123 need remove atom 43125 need remove atom 43127 need remove atom 43129 need remove atom 43131 need remove atom 43133 need remove atom 43135 need remove atom 43137 need remove atom 43139 need remove atom 43141 need remove atom 43143 need remove atom 43145 need remove atom 43147 need remove atom 43149 need remove atom 43151 need remove atom 43153 need remove atom 43155 need remove atom 43157 need remove atom 43159 need remove atom 43161 need remove atom 43163 need remove atom 43165 need remove atom 43167 need remove atom 43169 need remove atom 43171 need remove atom 43173 need remove atom 43175 need remove atom 43177 need remove atom 43179 need remove atom 43181 need remove atom 43183 need remove atom 43185 need remove atom 43187 need remove atom 43189 need remove atom 43191 need remove atom 43193 need remove atom 43195 need remove atom 43197 need remove atom 43199 need remove atom 43201 need remove atom 43203 need remove atom 43205 need remove atom 43207 need remove atom 43209 need remove atom 43211 need remove atom 43213 need remove atom 43215 need remove atom 43217 need remove atom 43219 need remove atom 43221 need remove atom 43223 need remove atom 43225 need remove atom 43227 need remove atom 43229 need remove atom 43231 need remove atom 43233 need remove atom 43235 need remove atom 43237 need remove atom 43239 need remove atom 43241 need remove atom 43243 need remove atom 43245 need remove atom 43247 need remove atom 43249 need remove atom 43251 need remove atom 43253 need remove atom 43255 need remove atom 43257 need remove atom 43259 need remove atom 43261 need remove atom 43263 need remove atom 43265 need remove atom 43267 need remove atom 43269 need remove atom 43271 need remove atom 43273 need remove atom 43275 need remove atom 43277 need remove atom 43279 need remove atom 43281 need remove atom 43283 need remove atom 43285 need remove atom 43287 need remove atom 43289 need remove atom 43291 need remove atom 43293 need remove atom 43295 need remove atom 43297 need remove atom 43299 need remove atom 43301 need remove atom 43303 need remove atom 43305 need remove atom 43307 need remove atom 43309 need remove atom 43311 need remove atom 43313 need remove atom 43315 need remove atom 43317 need remove atom 43319 need remove atom 43321 need remove atom 43323 need remove atom 43325 need remove atom 43327 need remove atom 43329 need remove atom 43331 need remove atom 43333 need remove atom 43335 need remove atom 43337 need remove atom 43339 need remove atom 43341 need remove atom 43343 need remove atom 43345 need remove atom 43347 need remove atom 43349 need remove atom 43351 need remove atom 43353 need remove atom 43355 need remove atom 43357 need remove atom 43359 need remove atom 43361 need remove atom 43363 need remove atom 43365 need remove atom 43367 need remove atom 43369 need remove atom 43371 need remove atom 43373 need remove atom 43375 need remove atom 43377 need remove atom 43379 need remove atom 43381 need remove atom 43383 need remove atom 43385 need remove atom 43387 need remove atom 43389 need remove atom 43391 need remove atom 43393 need remove atom 43395 need remove atom 43397 need remove atom 43399 need remove atom 43401 need remove atom 43403 need remove atom 43405 need remove atom 43407 need remove atom 43409 need remove atom 43411 need remove atom 43413 need remove atom 43415 need remove atom 43417 need remove atom 43419 need remove atom 43421 need remove atom 43423 need remove atom 43425 need remove atom 43427 need remove atom 43429 need remove atom 43431 need remove atom 43433 need remove atom 43435 need remove atom 43437 need remove atom 43439 need remove atom 43441 need remove atom 43443 need remove atom 43445 need remove atom 43447 need remove atom 43449 need remove atom 43451 need remove atom 43453 need remove atom 43455 need remove atom 43457 need remove atom 43459 need remove atom 43461 need remove atom 43463 need remove atom 43465 need remove atom 43467 need remove atom 43469 need remove atom 43471 need remove atom 43473 need remove atom 43475 need remove atom 43477 need remove atom 43479 need remove atom 43481 need remove atom 43483 need remove atom 43485 need remove atom 43487 need remove atom 43489 need remove atom 43491 need remove atom 43493 need remove atom 43495 need remove atom 43497 need remove atom 43499 need remove atom 43501 need remove atom 43503 need remove atom 43505 need remove atom 43507 need remove atom 43509 need remove atom 43511 need remove atom 43513 need remove atom 43515 need remove atom 43517 need remove atom 43519 need remove atom 43521 need remove atom 43523 need remove atom 43525 need remove atom 43527 need remove atom 43529 need remove atom 43531 need remove atom 43533 need remove atom 43535 need remove atom 43537 need remove atom 43539 need remove atom 43541 need remove atom 43543 need remove atom 43545 need remove atom 43547 need remove atom 43549 need remove atom 43551 need remove atom 43553 need remove atom 43555 need remove atom 43557 need remove atom 43559 need remove atom 43561 need remove atom 43563 need remove atom 43565 need remove atom 43567 need remove atom 43569 need remove atom 43571 need remove atom 43573 need remove atom 43575 need remove atom 43577 need remove atom 43579 need remove atom 43581 need remove atom 43583 need remove atom 43585 need remove atom 43587 need remove atom 43589 need remove atom 43591 need remove atom 43593 need remove atom 43595 need remove atom 43597 need remove atom 43599 need remove atom 43601 need remove atom 43603 need remove atom 43605 need remove atom 43607 need remove atom 43609 need remove atom 43611 need remove atom 43613 need remove atom 43615 need remove atom 43617 need remove atom 43619 need remove atom 43621 need remove atom 43623 need remove atom 43625 need remove atom 43627 need remove atom 43629 need remove atom 43631 need remove atom 43633 need remove atom 43635 need remove atom 43637 need remove atom 43639 need remove atom 43641 need remove atom 43643 need remove atom 43645 need remove atom 43647 need remove atom 43649 need remove atom 43651 need remove atom 43653 need remove atom 43655 need remove atom 43657 need remove atom 43659 need remove atom 43661 need remove atom 43663 need remove atom 43665 need remove atom 43667 need remove atom 43669 need remove atom 43671 need remove atom 43673 need remove atom 43675 need remove atom 43677 need remove atom 43679 need remove atom 43681 need remove atom 43685 need remove atom 43689 need remove atom 43693 need remove atom 43697 need remove atom 43701 need remove atom 43705 need remove atom 43709 need remove atom 43713 need remove atom 43717 [I] need removenum=480 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2114496077e-01 1.0080490425e-01 3.4822046491e-01 dub= -3.3680923373e-01 1.0080715469e-01 -3.5467065699e-01 duc= 3.2114587183e-01 -1.0210453372e-01 3.4822158160e-01 [I] overall tilt ux= -6.5795419450e-01 2.2504361329e-06 -7.0289112191e-01 uy= 9.1105573768e-07 -2.0290943797e-01 1.1166873811e-06 [I] storedr[0]= -9.1892553685e-03 1.3764898631e-02 1.0249527418e-03 [I] originally 86400 atoms [I] insert 0 atoms [I] now 86400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 86400 atoms [I] remove 480 atoms [I] now 85920 atoms [I] NP=85920 n=85920 [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 = Wed May 24 16:04:19 2023 CPU time spent: 54.588005 s {"realtime":2240.40,"usertime":4130.58,"systime":144.62,"memmax":122252,"memavg":0}