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 Feb 28 03:25:27 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=3960 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.6666666667e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=4.803250e+01 pxpb=0.000000e+00 pypb=7.472103e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3726087447e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4610801088e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3726226648e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.8336888536e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3920066783e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.2716038021e-02 [I] originally 3960 atoms [I] insert 0 atoms [I] now 3960 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3960 atoms [I] remove 0 atoms [I] now 3960 atoms [I] NP=3960 n=3960 [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 Feb 28 03:25:28 2024 CPU time spent: 0.259015 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 Feb 28 03:27:37 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=3960 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.6666666667e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=4.803250e+01 pxpb=0.000000e+00 pypb=7.472103e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3726087447e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4610801088e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3726226648e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.8336888536e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3920066783e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.2716038021e-02 [I] originally 3960 atoms [I] insert 0 atoms [I] now 3960 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3960 atoms [I] remove 0 atoms [I] now 3960 atoms [I] NP=3960 n=3960 [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 Feb 28 03:27:39 2024 CPU time spent: 0.247618 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 Feb 28 03:29:49 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=3960 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.6666666667e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=4.803250e+01 pxpb=0.000000e+00 pypb=7.472103e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3726087447e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4610801088e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3726226648e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.8336888536e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3920066783e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.2716038021e-02 [I] originally 3960 atoms [I] insert 0 atoms [I] now 3960 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3960 atoms [I] remove 0 atoms [I] now 3960 atoms [I] NP=3960 n=3960 [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 Feb 28 03:29:50 2024 CPU time spent: 0.247075 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 Feb 28 03:31:53 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=5616 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.6666666667e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=5.763900e+01 pxpb=0.000000e+00 pypb=8.830668e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3439221481e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4281749602e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3439360293e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7720971083e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3881196381e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.9661327918e-03 [I] originally 5616 atoms [I] insert 0 atoms [I] now 5616 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5616 atoms [I] remove 0 atoms [I] now 5616 atoms [I] NP=5616 n=5616 [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 Feb 28 03:31:54 2024 CPU time spent: 0.354485 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 Feb 28 03:32:24 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=5616 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.6666666667e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=5.763900e+01 pxpb=0.000000e+00 pypb=8.830668e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3439221481e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4281749602e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3439360293e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7720971083e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3881196381e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.9661327918e-03 [I] originally 5616 atoms [I] insert 0 atoms [I] now 5616 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5616 atoms [I] remove 0 atoms [I] now 5616 atoms [I] NP=5616 n=5616 [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 Feb 28 03:32:25 2024 CPU time spent: 0.341168 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 Feb 28 03:32:55 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 15 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=10080 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.2500000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=6.724550e+01 pxpb=0.000000e+00 pypb=1.018923e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3230567269e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4042270758e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3230705767e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7272838027e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3849759973e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 8.0724014952e-03 [I] originally 10080 atoms [I] insert 0 atoms [I] now 10080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 10080 atoms [I] remove 0 atoms [I] now 10080 atoms [I] NP=10080 n=10080 [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 Feb 28 03:32:56 2024 CPU time spent: 0.631124 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 Feb 28 03:41:56 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 15 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=10080 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.2500000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=6.724550e+01 pxpb=0.000000e+00 pypb=1.018923e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3230567269e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4042270758e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3230705767e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7272838027e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3849759973e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 8.0724014952e-03 [I] originally 10080 atoms [I] insert 0 atoms [I] now 10080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 10080 atoms [I] remove 0 atoms [I] now 10080 atoms [I] NP=10080 n=10080 [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 Feb 28 03:41:57 2024 CPU time spent: 0.632706 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 Feb 28 03:50:45 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 15 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=10080 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.2500000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=6.724550e+01 pxpb=0.000000e+00 pypb=1.018923e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3230567269e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4042270758e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3230705767e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7272838027e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3849759973e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 8.0724014952e-03 [I] originally 10080 atoms [I] insert 0 atoms [I] now 10080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 10080 atoms [I] remove 0 atoms [I] now 10080 atoms [I] NP=10080 n=10080 [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 Feb 28 03:50:46 2024 CPU time spent: 0.617023 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 Feb 28 03:59:34 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=13056 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.2500000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=7.685200e+01 pxpb=0.000000e+00 pypb=1.154780e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3071981292e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3860182838e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3072119533e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6932164130e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3824102126e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6798266912e-03 [I] originally 13056 atoms [I] insert 0 atoms [I] now 13056 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 13056 atoms [I] remove 0 atoms [I] now 13056 atoms [I] NP=13056 n=13056 [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 Feb 28 03:59:36 2024 CPU time spent: 0.807723 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 Feb 28 04:02:01 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 17 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=16320 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.0000000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=7.685200e+01 pxpb=0.000000e+00 pypb=1.154780e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3071981292e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3860182838e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3072119533e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6932164130e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3824102126e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6798266912e-03 [I] originally 16320 atoms [I] insert 0 atoms [I] now 16320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 16320 atoms [I] remove 0 atoms [I] now 16320 atoms [I] NP=16320 n=16320 [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 Feb 28 04:02:02 2024 CPU time spent: 1.106490 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 Feb 28 04:10:32 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 19 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=20520 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 1.0000000000e-01 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=8.645850e+01 pxpb=0.000000e+00 pypb=1.290636e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2947374980e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3717067883e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2947513008e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6664442862e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3802880675e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.6080761545e-03 [I] originally 20520 atoms [I] insert 0 atoms [I] now 20520 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 20520 atoms [I] remove 0 atoms [I] now 20520 atoms [I] NP=20520 n=20520 [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 Feb 28 04:10:33 2024 CPU time spent: 1.255967 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 Feb 28 04:28:48 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 23 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=36432 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 8.3333333333e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=1.056715e+02 pxpb=0.000000e+00 pypb=1.562349e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2764128991e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3506538984e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2764266690e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6270667974e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3769988606e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 4.0591032056e-03 [I] originally 36432 atoms [I] insert 0 atoms [I] now 36432 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 36432 atoms [I] remove 0 atoms [I] now 36432 atoms [I] NP=36432 n=36432 [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 Feb 28 04:28:52 2024 CPU time spent: 2.220388 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 Feb 28 04:49:06 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 28 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=61152 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 7.1428571429e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=1.248845e+02 pxpb=0.000000e+00 pypb=1.901990e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3327262677e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4153265173e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3327401324e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7480527850e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3864657724e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.9962186142e-03 [I] originally 61152 atoms [I] insert 0 atoms [I] now 61152 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 61152 atoms [I] remove 0 atoms [I] now 61152 atoms [I] NP=61152 n=61152 [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 Feb 28 04:49:11 2024 CPU time spent: 3.927936 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 Feb 28 05:18:50 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 32 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=92160 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 6.2500000000e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=1.440975e+02 pxpb=0.000000e+00 pypb=2.173703e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3146213729e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3945423983e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3146352092e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7091637712e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3836301207e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.3884274697e-03 [I] originally 92160 atoms [I] insert 0 atoms [I] now 92160 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 92160 atoms [I] remove 0 atoms [I] now 92160 atoms [I] NP=92160 n=92160 [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 Feb 28 05:18:56 2024 CPU time spent: 5.170521 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 Feb 28 05:50:50 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 17 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 36 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=132192 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 5.5555555556e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=1.633105e+02 pxpb=0.000000e+00 pypb=2.445416e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3006151762e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3784579716e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3006289892e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6790731478e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3813006770e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.1219970991e-04 [I] originally 132192 atoms [I] insert 0 atoms [I] now 132192 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 132192 atoms [I] remove 0 atoms [I] now 132192 atoms [I] NP=132192 n=132192 [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 Feb 28 05:50:58 2024 CPU time spent: 6.939155 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 Feb 28 06:10:41 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 19 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 40 [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=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=182400 [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 [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) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 5.0000000000e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=1.825235e+02 pxpb=0.000000e+00 pypb=2.717128e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2894575300e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3656414685e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2894713236e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6550989985e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3793608277e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.2860057455e-04 [I] originally 182400 atoms [I] insert 0 atoms [I] now 182400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 182400 atoms [I] remove 0 atoms [I] now 182400 atoms [I] NP=182400 n=182400 [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 Feb 28 06:10:51 2024 CPU time spent: 9.563524 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 Feb 28 06:31:47 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 21 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 45 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 11 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=249480 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 4.5454545455e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.017365e+02 pxpb=0.000000e+00 pypb=3.056770e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3230567269e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4042270758e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3230705767e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7272838027e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3849759968e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -2.8507722384e-04 [I] originally 249480 atoms [I] insert 0 atoms [I] now 249480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 249480 atoms [I] remove 0 atoms [I] now 249480 atoms [I] NP=249480 n=249480 [I] ASSIGN finalcnfile = dipole_5.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 06:32:06 2024 CPU time spent: 13.196165 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 Feb 28 06:44:02 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 23 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 49 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 12 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=324576 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 4.1666666667e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.209495e+02 pxpb=0.000000e+00 pypb=3.328482e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3120438700e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3915828019e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3120577021e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7036266719e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3832103026e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -4.9548378753e-04 [I] originally 324576 atoms [I] insert 0 atoms [I] now 324576 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 324576 atoms [I] remove 0 atoms [I] now 324576 atoms [I] NP=324576 n=324576 [I] ASSIGN finalcnfile = dipole_5.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 06:44:21 2024 CPU time spent: 16.671406 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 Feb 28 07:01:02 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 25 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 53 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 13 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=413400 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.038461538461538 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 3.8461538462e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.401625e+02 pxpb=0.000000e+00 pypb=3.600195e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3027251034e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3808812674e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3027389200e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6836063707e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3816591283e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -6.7641527412e-04 [I] originally 413400 atoms [I] insert 0 atoms [I] now 413400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 413400 atoms [I] remove 0 atoms [I] now 413400 atoms [I] NP=413400 n=413400 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 07:01:26 2024 CPU time spent: 21.909846 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 Feb 28 08:37:44 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 27 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 57 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 14 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=517104 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.035714285714286 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 3.5714285714e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.593755e+02 pxpb=0.000000e+00 pypb=3.871908e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2947374980e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3717067883e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2947513008e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6664442862e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3802880684e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -8.3364854798e-04 [I] originally 517104 atoms [I] insert 0 atoms [I] now 517104 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 517104 atoms [I] remove 0 atoms [I] now 517104 atoms [I] NP=517104 n=517104 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 08:38:13 2024 CPU time spent: 26.014045 s gzip: dipole_6.5.lammps: file size changed while zipping [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 Feb 28 08:38:14 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 29 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 62 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 15 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=647280 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 3.3333333333e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.785885e+02 pxpb=0.000000e+00 pypb=4.211549e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3187000283e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3992253466e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3187138711e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7179253749e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3842862487e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.2951757301e-03 [I] originally 647280 atoms [I] insert 0 atoms [I] now 647280 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 647280 atoms [I] remove 0 atoms [I] now 647280 atoms [I] NP=647280 n=647280 [I] ASSIGN finalcnfile = dipole_7.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 08:38:50 2024 CPU time spent: 32.280059 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 Feb 28 09:23:39 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 31 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 66 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 16 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=785664 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.03125 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 3.1250000000e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=2.978015e+02 pxpb=0.000000e+00 pypb=4.483262e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3107949719e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3901487068e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3108088019e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7009436787e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3830054489e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.3923177536e-03 [I] originally 785664 atoms [I] insert 0 atoms [I] now 785664 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 785664 atoms [I] remove 0 atoms [I] now 785664 atoms [I] NP=785664 n=785664 [I] ASSIGN finalcnfile = dipole_7.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.5.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 Feb 28 09:24:22 2024 CPU time spent: 37.231316 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 Feb 28 10:45:08 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 33 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 70 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 17 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=942480 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.029411764705882 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.9411764706e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=3.170145e+02 pxpb=0.000000e+00 pypb=4.754975e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3038107919e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3821281626e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3038246103e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6859389545e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3818425358e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.4794995485e-03 [I] originally 942480 atoms [I] insert 0 atoms [I] now 942480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 942480 atoms [I] remove 0 atoms [I] now 942480 atoms [I] NP=942480 n=942480 [I] ASSIGN finalcnfile = dipole_8.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 10:46:03 2024 CPU time spent: 48.101863 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 Feb 28 12:04:13 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 35 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 74 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 19 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=1181040 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.026315789473684 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.6315789474e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=3.362275e+02 pxpb=0.000000e+00 pypb=5.026688e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2975954554e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3749895780e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2976092632e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6725850334e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3807830208e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.5581595647e-03 [I] originally 1181040 atoms [I] insert 0 atoms [I] now 1181040 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1181040 atoms [I] remove 0 atoms [I] now 1181040 atoms [I] NP=1181040 n=1181040 [I] ASSIGN finalcnfile = dipole_8.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Feb 28 12:05:14 2024 CPU time spent: 55.213321 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 Feb 28 13:41:44 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 37 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 78 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 20 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=1385280 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.025 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.5000000000e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=3.554405e+02 pxpb=0.000000e+00 pypb=5.298401e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2920286464e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3685950962e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2920424445e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6606237426e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3798144312e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.6294757585e-03 [I] originally 1385280 atoms [I] insert 0 atoms [I] now 1385280 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1385280 atoms [I] remove 0 atoms [I] now 1385280 atoms [I] NP=1385280 n=1385280 [I] ASSIGN finalcnfile = dipole_9.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_9.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_9.0.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 Feb 28 13:42:53 2024 CPU time spent: 63.404203 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 Feb 28 15:13:33 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 39 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 83 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 21 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=1631448 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.023809523809524 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.3809523810e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=3.746535e+02 pxpb=0.000000e+00 pypb=5.638042e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3100579158e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3893023363e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3100717447e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6993602521e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3828841075e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.9179103690e-03 [I] originally 1631448 atoms [I] insert 0 atoms [I] now 1631448 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1631448 atoms [I] remove 0 atoms [I] now 1631448 atoms [I] NP=1631448 n=1631448 [I] ASSIGN finalcnfile = dipole_9.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_9.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_9.5.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 Feb 28 15:15:06 2024 CPU time spent: 76.947380 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 Feb 28 16:23:04 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 41 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 87 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 22 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=1883376 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.022727272727273 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.2727272727e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=3.938665e+02 pxpb=0.000000e+00 pypb=5.909754e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3044723825e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3828879749e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3044862021e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6873603574e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3819539523e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.9648944691e-03 [I] originally 1883376 atoms [I] insert 0 atoms [I] now 1883376 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1883376 atoms [I] remove 0 atoms [I] now 1883376 atoms [I] NP=1883376 n=1883376 [I] ASSIGN finalcnfile = dipole_10.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_10.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_10.0.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 Feb 28 16:25:08 2024 CPU time spent: 89.338732 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 Feb 28 18:13:09 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9218371659517 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = -1 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 43 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 1 [I] ASSIGN makecnspec(7) = 91 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 0 [I] ASSIGN makecnspec(11) = 23 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 1 -1 1 1 2 1 0]; basis=[ 0.166667 0.666667 0 0 0 0.5 0 0 0 1 0.833333 0.333333 0 0 2 0 0 0 0 3 0 0 0.5 0 4 0.0833333 0.333333 0.25 0 5 0.25 0 0.25 0 6 0.333333 0.333333 0 0 7 0.333333 0.333333 0.5 0 8 0.416667 0.666667 0.25 0 9 0.583333 0.333333 0.25 0 10 0.666667 0.666667 0 0 11 0.666667 0.666667 0.5 0 12 0.916667 0.666667 0.25 0 13 0.0833333 0.333333 0.75 0 14 0.166667 0.666667 0.5 0 15 0.416667 0.666667 0.75 0 16 0.75 0 0.25 0 17 0.25 0 0.75 0 18 0.5 0 0.5 0 19 0.583333 0.333333 0.75 0 20 0.75 0 0.75 0 21 0.833333 0.333333 0.5 0 22 0.916667 0.666667 0.75 0 23 ]; [I] makecn: _NP=2159976 [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 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.021739130434783 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.44818861747153 [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= 0.0000000000e+00 0.0000000000e+00 2.1739130435e-02 b= 0.0000000000e+00 0.0000000000e+00 2.7731576548e+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=0 by=0 pxpa=4.130795e+02 pxpb=0.000000e+00 pypb=6.181467e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2993870073e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3770473458e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2994008182e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6764343531e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3810907947e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -2.0082683866e-03 [I] originally 2159976 atoms [I] insert 0 atoms [I] now 2159976 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2159976 atoms [I] remove 0 atoms [I] now 2159976 atoms [I] NP=2159976 n=2159976 [I] ASSIGN finalcnfile = dipole_10.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_10.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_10.5.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 Feb 28 18:15:01 2024 CPU time spent: 100.175203 s {"realtime":59750.49,"usertime":299437.01,"systime":1754.73,"memmax":1609752,"memavg":0}