QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:36:03 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=4.801099e+01 pxpb=0.000000e+00 pypb=7.468757e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3706506008e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4590823456e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3706645146e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.8297329464e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3913833104e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.2710343518e-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 = Tue Feb 27 15:36:06 2024 CPU time spent: 0.258804 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:36:14 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=5.761319e+01 pxpb=0.000000e+00 pypb=8.826713e+01 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3419768506e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4261919325e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3419907256e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7681687832e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3874980103e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.9616697530e-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 = Tue Feb 27 15:36:19 2024 CPU time spent: 0.371805 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:36:34 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=6.721539e+01 pxpb=0.000000e+00 pypb=1.018467e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3211207734e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4022547725e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3211346169e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7233755459e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3843557762e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 8.0687865082e-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 = Tue Feb 27 15:36:35 2024 CPU time spent: 0.672057 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:36:48 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=7.681758e+01 pxpb=0.000000e+00 pypb=1.154262e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3052692775e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3840541348e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3052830954e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6893234123e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3817911392e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6768353277e-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 = Tue Feb 27 15:36:51 2024 CPU time spent: 0.872965 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:37:05 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=7.681758e+01 pxpb=0.000000e+00 pypb=1.154262e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3052692775e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3840541348e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3052830954e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6893234123e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3817911383e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 6.6768353277e-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 = Tue Feb 27 15:37:07 2024 CPU time spent: 1.005053 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:37:24 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=8.641978e+01 pxpb=0.000000e+00 pypb=1.290058e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2928142264e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3697490482e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2928280231e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6625632746e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3796699463e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.6055647429e-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 = Tue Feb 27 15:37:28 2024 CPU time spent: 1.724734 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:37:51 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=1.056242e+02 pxpb=0.000000e+00 pypb=1.561649e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2744978336e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3487055863e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2745115974e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6232034199e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3763822131e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 4.0572854559e-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 = Tue Feb 27 15:38:02 2024 CPU time spent: 2.555652 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:38:47 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=1.248286e+02 pxpb=0.000000e+00 pypb=1.901138e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3307859840e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4133492434e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3307998425e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7441352274e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3858448856e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.9953246666e-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 = Tue Feb 27 15:38:56 2024 CPU time spent: 4.125602 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:39:37 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=1.440330e+02 pxpb=0.000000e+00 pypb=2.172729e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3126891969e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3925744320e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3127030270e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7052636289e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3830105016e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 1.3878057033e-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 = Tue Feb 27 15:39:42 2024 CPU time spent: 4.765774 s gzip: dipole_3.5.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 = Tue Feb 27 15:39:43 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=1.632374e+02 pxpb=0.000000e+00 pypb=2.444321e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2986892724e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3764972083e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2987030793e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6751864807e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3806821020e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 9.1179120816e-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 = Tue Feb 27 15:39:50 2024 CPU time spent: 6.854573 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:41:04 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=1.824418e+02 pxpb=0.000000e+00 pypb=2.715912e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2875366229e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3636864446e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2875504103e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6512230675e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3787431225e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 5.2836385636e-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 = Tue Feb 27 15:41:16 2024 CPU time spent: 9.793394 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:43:46 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.016462e+02 pxpb=0.000000e+00 pypb=3.055401e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3211207734e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.4022547725e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3211346169e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7233755459e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3843557755e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -2.8494956040e-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 = Tue Feb 27 15:44:01 2024 CPU time spent: 13.119082 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:45:43 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.208506e+02 pxpb=0.000000e+00 pypb=3.326992e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3101128482e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3896161610e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3101266741e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6997290092e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3825908756e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -4.9526189973e-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 = Tue Feb 27 15:46:01 2024 CPU time spent: 16.502644 s gzip: dipole_5.5.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 = Tue Feb 27 15:46:02 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.400549e+02 pxpb=0.000000e+00 pypb=3.598583e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3007982548e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3789194188e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3008120652e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6797176736e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3810403958e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -6.7611236148e-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 = Tue Feb 27 15:46:25 2024 CPU time spent: 20.623812 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:48:54 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.592593e+02 pxpb=0.000000e+00 pypb=3.870174e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.2928142264e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3697490482e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.2928280231e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6625632746e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3796699467e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -8.3327522305e-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 = Tue Feb 27 15:49:28 2024 CPU time spent: 26.998368 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:51:55 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.784637e+02 pxpb=0.000000e+00 pypb=4.209663e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3167660258e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3972552832e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3167798624e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.7140213090e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3836663376e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.2945957238e-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 = Tue Feb 27 15:52:33 2024 CPU time spent: 33.247504 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue Feb 27 15:54:55 2024 [I] ASSIGN latticestructure = face-centered-cubic [I] ASSIGN latticeconst = 3.9200808867812 [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) = 0.37974534406073 [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 2.7719157778e+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=2.976681e+02 pxpb=0.000000e+00 pypb=4.481254e+02 pypa=0.000000e+00 [I] allocate storedr minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 0.0000000000e+00 0.0000000000e+00 4.3088645094e-01 dub= 0.0000000000e+00 0.0000000000e+00 -4.3881827081e-01 duc= 0.0000000000e+00 0.0000000000e+00 4.3088783333e-01 [I] overall tilt ux= 0.0000000000e+00 0.0000000000e+00 -8.6970472175e-01 uy= 0.0000000000e+00 0.0000000000e+00 1.3823861091e-06 [I] storedr[0]= 0.0000000000e+00 0.0000000000e+00 -1.3916942451e-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 = Tue Feb 27 15:55:37 2024 CPU time spent: 38.229613 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":1428.97,"usertime":3839.16,"systime":93.87,"memmax":588124,"memavg":0}