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 03:22:38 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=4.797781e+01 pxpb=0.000000e+00 pypb=7.463595e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3676298295e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4560004548e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3676437337e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.8236302843e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3904216543e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.2701558775e-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 03:22:39 2024 CPU time spent: 0.246071 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 03:24:06 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=5.757337e+01 pxpb=0.000000e+00 pypb=8.820612e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3389758972e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4231327739e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3389897626e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7621086711e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3865390428e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.9547847538e-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 03:24:07 2024 CPU time spent: 0.350571 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 03:25:49 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=6.716893e+01 pxpb=0.000000e+00 pypb=1.017763e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3181342346e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3992121581e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3181480686e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7173463927e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3833989818e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 8.0632097735e-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 03:25:51 2024 CPU time spent: 0.628045 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 03:28:40 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=7.676449e+01 pxpb=0.000000e+00 pypb=1.153465e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3022936944e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3810240997e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3023075028e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6833177941e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3808361162e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6722206389e-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 03:28:41 2024 CPU time spent: 0.805533 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 03:31:28 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=7.676449e+01 pxpb=0.000000e+00 pypb=1.153465e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3022936944e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3810240997e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3023075028e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6833177941e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3808361148e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6722206389e-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 03:31:29 2024 CPU time spent: 1.009211 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 03:38:58 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=8.636005e+01 pxpb=0.000000e+00 pypb=1.289166e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2898472516e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3667289001e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2898610388e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6565761517e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3787163873e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.6016904618e-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 03:39:04 2024 CPU time spent: 1.295997 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 03:50:09 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=1.055512e+02 pxpb=0.000000e+00 pypb=1.560570e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2715435182e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3456999823e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2715572725e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6172435005e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3754309257e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 4.0544812666e-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 03:50:14 2024 CPU time spent: 2.264718 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 04:00:26 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=1.247423e+02 pxpb=0.000000e+00 pypb=1.899824e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3277927651e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4102989610e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3278066140e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7380917261e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3848870580e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.9939455997e-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 04:00:32 2024 CPU time spent: 3.592788 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 04:17:12 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=1.439334e+02 pxpb=0.000000e+00 pypb=2.171228e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3097084856e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3895385081e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3097223062e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6992469937e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3820546359e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.3868465226e-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 04:17:18 2024 CPU time spent: 5.042644 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 04:52:30 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=1.631245e+02 pxpb=0.000000e+00 pypb=2.442631e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2957182372e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3734723961e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2957320345e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6691906333e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3797278433e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.1116102447e-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 04:52:38 2024 CPU time spent: 6.851402 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 05:40:30 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=1.823157e+02 pxpb=0.000000e+00 pypb=2.714035e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2845732957e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3606704866e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2845870736e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6452437824e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3777902053e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.2799867816e-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 05:40:42 2024 CPU time spent: 9.800184 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 06:42:53 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=2.015068e+02 pxpb=0.000000e+00 pypb=3.053289e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3181342346e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3992121581e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3181480686e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7173463927e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3833989821e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -2.8475261777e-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 06:43:08 2024 CPU time spent: 12.780911 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 07:44:35 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=2.206979e+02 pxpb=0.000000e+00 pypb=3.324692e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3071339176e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3865822817e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3071477339e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6937161992e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3816352977e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -4.9491959991e-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 07:44:53 2024 CPU time spent: 16.525401 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 09:01:54 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=2.398890e+02 pxpb=0.000000e+00 pypb=3.596096e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2978257619e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3758929326e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2978395627e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6737186944e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3800858904e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -6.7564506702e-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 09:02:19 2024 CPU time spent: 21.576880 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 10:54:26 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9173715263605 [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) = 0.41448396398232 [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 2.7699999707e+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=2.590802e+02 pxpb=0.000000e+00 pypb=3.867499e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2898472516e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3667289001e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2898610388e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6565761517e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3787163864e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -8.3269930562e-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 10:54:56 2024 CPU time spent: 26.678211 s Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2675, in msg = cr.run_length_control( File "/usr/local/lib/python3.8/dist-packages/convergence/timeseries.py", line 1071, in run_length_control msg += 'for variable number {},\n'.format(i + 1) UnboundLocalError: local variable 'msg' referenced before assignment During handling of the above exception, another exception occurred: Traceback (most recent call last): File "../../td/DislocationCoreEnergyCubic__TD_452950666597_002/runner", line 2689, in raise cr.CVGError(msg) convergence.err.CVGError: ERROR(@): local variable 'msg' referenced before assignment Command exited with non-zero status 1 {"realtime":34694.35,"usertime":113796.01,"systime":361.06,"memmax":473324,"memavg":0}