QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters2' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue May 30 23:45:39 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=1980 [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) = 0.03030303030303 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.22727272727273 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.0303030303e-02 -0.0000000000e+00 -2.2727272727e-01 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=4.489895e+01 pxpb=0.000000e+00 pypb=6.768772e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 850 need remove atom 853 need remove atom 860 need remove atom 863 need remove atom 894 need remove atom 897 need remove atom 904 need remove atom 907 need remove atom 938 need remove atom 941 need remove atom 948 need remove atom 951 need remove atom 982 need remove atom 985 need remove atom 992 need remove atom 995 need remove atom 1026 need remove atom 1029 need remove atom 1036 need remove atom 1039 need remove atom 1070 need remove atom 1073 need remove atom 1080 need remove atom 1083 need remove atom 1114 need remove atom 1117 need remove atom 1124 need remove atom 1127 need remove atom 1168 need remove atom 1171 [I] need removenum=30 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013597e-06 7.5513204414e-01 uy= 7.8391483799e-07 -1.7390480504e-01 -1.1998656688e-06 [I] storedr[0]= -3.1396105237e-02 -4.7787950157e-04 -6.0619390207e-02 [I] originally 1980 atoms [I] insert 0 atoms [I] now 1980 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1980 atoms [I] remove 30 atoms [I] now 1950 atoms [I] NP=1950 n=1950 [I] ASSIGN finalcnfile = dipole_1.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Tue May 30 23:45:40 2023 CPU time spent: 0.166089 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue May 30 23:53:16 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 15 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [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) = 0.03030303030303 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.11363636363636 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.0303030303e-02 -0.0000000000e+00 -1.1363636364e-01 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=4.489895e+01 pxpb=0.000000e+00 pypb=6.768772e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1686 need remove atom 1689 need remove atom 1696 need remove atom 1699 need remove atom 1730 need remove atom 1733 need remove atom 1740 need remove atom 1743 need remove atom 1774 need remove atom 1777 need remove atom 1784 need remove atom 1787 need remove atom 1818 need remove atom 1821 need remove atom 1828 need remove atom 1831 need remove atom 1862 need remove atom 1865 need remove atom 1872 need remove atom 1875 need remove atom 1906 need remove atom 1909 need remove atom 1916 need remove atom 1919 need remove atom 1950 need remove atom 1953 need remove atom 1960 need remove atom 1963 need remove atom 1994 need remove atom 1997 need remove atom 2004 need remove atom 2007 need remove atom 2038 need remove atom 2041 need remove atom 2048 need remove atom 2051 need remove atom 2082 need remove atom 2085 need remove atom 2092 need remove atom 2095 need remove atom 2126 need remove atom 2129 need remove atom 2136 need remove atom 2139 need remove atom 2170 need remove atom 2173 need remove atom 2180 need remove atom 2183 need remove atom 2214 need remove atom 2217 need remove atom 2224 need remove atom 2227 need remove atom 2258 need remove atom 2261 need remove atom 2268 need remove atom 2271 need remove atom 2312 need remove atom 2315 need remove atom 2356 need remove atom 2359 [I] need removenum=60 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013597e-06 7.5513204414e-01 uy= 7.8391483799e-07 -1.7390480504e-01 -1.1998656688e-06 [I] storedr[0]= -3.1396105237e-02 -4.7787950157e-04 -6.0619390207e-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 60 atoms [I] now 3900 atoms [I] NP=3900 n=3900 [I] ASSIGN finalcnfile = dipole_1.2.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.2.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.2.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Tue May 30 23:53:17 2023 CPU time spent: 0.324197 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue May 30 23:56:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 20 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=7040 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.022727272727273 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.11363636363636 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.2727272727e-02 -0.0000000000e+00 -1.1363636364e-01 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=5.986527e+01 pxpb=0.000000e+00 pypb=9.025029e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2204 need remove atom 2206 need remove atom 2248 need remove atom 2250 need remove atom 2292 need remove atom 2294 need remove atom 2336 need remove atom 2338 need remove atom 2380 need remove atom 2382 need remove atom 2424 need remove atom 2426 need remove atom 2468 need remove atom 2470 need remove atom 2512 need remove atom 2514 need remove atom 2556 need remove atom 2558 need remove atom 2600 need remove atom 2602 need remove atom 2644 need remove atom 2646 need remove atom 2688 need remove atom 2690 need remove atom 2732 need remove atom 2734 need remove atom 2776 need remove atom 2778 need remove atom 2820 need remove atom 2822 need remove atom 2864 need remove atom 2866 need remove atom 2908 need remove atom 2910 need remove atom 2952 need remove atom 2954 need remove atom 2996 need remove atom 2998 need remove atom 3040 need remove atom 3042 need remove atom 4084 need remove atom 4086 need remove atom 4128 need remove atom 4130 need remove atom 4172 need remove atom 4174 need remove atom 4216 need remove atom 4218 need remove atom 4260 need remove atom 4262 need remove atom 4304 need remove atom 4306 need remove atom 4348 need remove atom 4350 need remove atom 4392 need remove atom 4394 need remove atom 4436 need remove atom 4438 need remove atom 4480 need remove atom 4482 need remove atom 4524 need remove atom 4526 need remove atom 4568 need remove atom 4570 need remove atom 4612 need remove atom 4614 need remove atom 4656 need remove atom 4658 need remove atom 4700 need remove atom 4702 need remove atom 4744 need remove atom 4746 need remove atom 4788 need remove atom 4790 need remove atom 4832 need remove atom 4834 need remove atom 4876 need remove atom 4878 need remove atom 4920 need remove atom 4922 [I] need removenum=80 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013592e-06 7.5513204414e-01 uy= 7.8391483854e-07 -1.7390480504e-01 -1.1998656682e-06 [I] storedr[0]= -2.9209591437e-02 -5.3810546190e-04 -6.2858697881e-02 [I] originally 7040 atoms [I] insert 0 atoms [I] now 7040 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7040 atoms [I] remove 80 atoms [I] now 6960 atoms [I] NP=6960 n=6960 [I] ASSIGN finalcnfile = dipole_1.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Tue May 30 23:56:01 2023 CPU time spent: 0.598431 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Tue May 30 23:59:37 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 25 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=11000 [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) = 0.018181818181818 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.11363636363636 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.8181818182e-02 -0.0000000000e+00 -1.1363636364e-01 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=7.483159e+01 pxpb=0.000000e+00 pypb=1.128129e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4943 need remove atom 4962 need remove atom 4987 need remove atom 5006 need remove atom 5031 need remove atom 5040 need remove atom 5043 need remove atom 5050 need remove atom 5075 need remove atom 5084 need remove atom 5087 need remove atom 5094 need remove atom 5119 need remove atom 5128 need remove atom 5131 need remove atom 5138 need remove atom 5163 need remove atom 5172 need remove atom 5175 need remove atom 5182 need remove atom 5207 need remove atom 5216 need remove atom 5219 need remove atom 5226 need remove atom 5251 need remove atom 5260 need remove atom 5263 need remove atom 5270 need remove atom 5295 need remove atom 5304 need remove atom 5307 need remove atom 5314 need remove atom 5339 need remove atom 5348 need remove atom 5351 need remove atom 5358 need remove atom 5383 need remove atom 5392 need remove atom 5395 need remove atom 5402 need remove atom 5427 need remove atom 5436 need remove atom 5439 need remove atom 5446 need remove atom 5471 need remove atom 5480 need remove atom 5483 need remove atom 5490 need remove atom 5515 need remove atom 5524 need remove atom 5527 need remove atom 5534 need remove atom 5559 need remove atom 5568 need remove atom 5571 need remove atom 5578 need remove atom 5603 need remove atom 5612 need remove atom 5615 need remove atom 5622 need remove atom 5647 need remove atom 5656 need remove atom 5659 need remove atom 5666 need remove atom 5691 need remove atom 5700 need remove atom 5703 need remove atom 5710 need remove atom 5735 need remove atom 5744 need remove atom 5747 need remove atom 5754 need remove atom 5779 need remove atom 5788 need remove atom 5791 need remove atom 5798 need remove atom 5823 need remove atom 5832 need remove atom 5835 need remove atom 5842 need remove atom 5867 need remove atom 5876 need remove atom 5879 need remove atom 5886 need remove atom 5911 need remove atom 5920 need remove atom 5923 need remove atom 5930 need remove atom 5955 need remove atom 5964 need remove atom 5967 need remove atom 5974 need remove atom 5999 need remove atom 6008 need remove atom 6011 need remove atom 6018 need remove atom 6043 need remove atom 6052 need remove atom 6055 need remove atom 6062 [I] need removenum=100 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013602e-06 7.5513204414e-01 uy= 7.8391483843e-07 -1.7390480504e-01 -1.1998656673e-06 [I] storedr[0]= -2.5697728785e-02 -5.5630195879e-04 -5.6765353474e-02 [I] originally 11000 atoms [I] insert 0 atoms [I] now 11000 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 11000 atoms [I] remove 100 atoms [I] now 10900 atoms [I] NP=10900 n=10900 [I] ASSIGN finalcnfile = dipole_1.9.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.9.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.9.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Tue May 30 23:59:38 2023 CPU time spent: 0.921525 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 00:03:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 30 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=23760 [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) = 0.015151515151515 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.075757575757576 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5151515152e-02 -0.0000000000e+00 -7.5757575758e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=8.979791e+01 pxpb=0.000000e+00 pypb=1.353754e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 8976 need remove atom 8980 need remove atom 8982 need remove atom 8988 need remove atom 9020 need remove atom 9024 need remove atom 9026 need remove atom 9032 need remove atom 9064 need remove atom 9068 need remove atom 9070 need remove atom 9076 need remove atom 9108 need remove atom 9112 need remove atom 9114 need remove atom 9120 need remove atom 9152 need remove atom 9156 need remove atom 9158 need remove atom 9164 need remove atom 9196 need remove atom 9200 need remove atom 9202 need remove atom 9208 need remove atom 9240 need remove atom 9244 need remove atom 9246 need remove atom 9252 need remove atom 9284 need remove atom 9288 need remove atom 9290 need remove atom 9296 need remove atom 9328 need remove atom 9332 need remove atom 9334 need remove atom 9340 need remove atom 9372 need remove atom 9376 need remove atom 9378 need remove atom 9384 need remove atom 9416 need remove atom 9420 need remove atom 9422 need remove atom 9428 need remove atom 9460 need remove atom 9464 need remove atom 9466 need remove atom 9472 need remove atom 9504 need remove atom 9508 need remove atom 9510 need remove atom 9516 need remove atom 9548 need remove atom 9552 need remove atom 9554 need remove atom 9560 need remove atom 9592 need remove atom 9596 need remove atom 9598 need remove atom 9604 need remove atom 9636 need remove atom 9640 need remove atom 9642 need remove atom 9648 need remove atom 9680 need remove atom 9684 need remove atom 9686 need remove atom 9692 need remove atom 9724 need remove atom 9728 need remove atom 9730 need remove atom 9736 need remove atom 9768 need remove atom 9772 need remove atom 9774 need remove atom 9780 need remove atom 9812 need remove atom 9816 need remove atom 9818 need remove atom 9824 need remove atom 9856 need remove atom 9860 need remove atom 9862 need remove atom 9868 need remove atom 9900 need remove atom 9904 need remove atom 9906 need remove atom 9912 need remove atom 9944 need remove atom 9948 need remove atom 9950 need remove atom 9956 need remove atom 9988 need remove atom 9992 need remove atom 9994 need remove atom 10000 need remove atom 10032 need remove atom 10036 need remove atom 10038 need remove atom 10044 need remove atom 10076 need remove atom 10080 need remove atom 10082 need remove atom 10088 need remove atom 10120 need remove atom 10124 need remove atom 10126 need remove atom 10132 need remove atom 10164 need remove atom 10168 need remove atom 10170 need remove atom 10176 need remove atom 10208 need remove atom 10212 need remove atom 10214 need remove atom 10220 need remove atom 10252 need remove atom 10256 need remove atom 10258 need remove atom 10264 need remove atom 10296 need remove atom 10300 need remove atom 10302 need remove atom 10308 need remove atom 10340 need remove atom 10344 need remove atom 10346 need remove atom 10352 need remove atom 10384 need remove atom 10388 need remove atom 10390 need remove atom 10396 need remove atom 10428 need remove atom 10432 need remove atom 10434 need remove atom 10440 need remove atom 10472 need remove atom 10476 need remove atom 10478 need remove atom 10484 need remove atom 10516 need remove atom 10520 need remove atom 10522 need remove atom 10528 need remove atom 10560 need remove atom 10564 need remove atom 10566 need remove atom 10572 need remove atom 10604 need remove atom 10608 need remove atom 10610 need remove atom 10616 need remove atom 10648 need remove atom 10652 need remove atom 10654 need remove atom 10660 need remove atom 10692 need remove atom 10696 need remove atom 10698 need remove atom 10704 need remove atom 10736 need remove atom 10740 need remove atom 10742 need remove atom 10748 need remove atom 10780 need remove atom 10784 need remove atom 10786 need remove atom 10792 need remove atom 10824 need remove atom 10828 need remove atom 10830 need remove atom 10836 need remove atom 10868 need remove atom 10872 need remove atom 10874 need remove atom 10880 need remove atom 10912 need remove atom 10916 need remove atom 10918 need remove atom 10924 [I] need removenum=180 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013601e-06 7.5513204414e-01 uy= 7.8391483788e-07 -1.7390480504e-01 -1.1998656679e-06 [I] storedr[0]= -2.2852240668e-02 -5.6240815803e-04 -5.0069936641e-02 [I] originally 23760 atoms [I] insert 0 atoms [I] now 23760 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 23760 atoms [I] remove 180 atoms [I] now 23580 atoms [I] NP=23580 n=23580 [I] ASSIGN finalcnfile = dipole_2.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 00:03:04 2023 CPU time spent: 2.013688 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 00:10:50 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 35 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=32340 [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) = 0.012987012987013 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.075757575757576 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.2987012987e-02 -0.0000000000e+00 -7.5757575758e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.047642e+02 pxpb=0.000000e+00 pypb=1.579380e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 15063 need remove atom 15072 need remove atom 15075 need remove atom 15082 need remove atom 15107 need remove atom 15116 need remove atom 15119 need remove atom 15126 need remove atom 15151 need remove atom 15160 need remove atom 15163 need remove atom 15170 need remove atom 15195 need remove atom 15204 need remove atom 15207 need remove atom 15214 need remove atom 15239 need remove atom 15248 need remove atom 15251 need remove atom 15258 need remove atom 15283 need remove atom 15292 need remove atom 15295 need remove atom 15302 need remove atom 15327 need remove atom 15336 need remove atom 15339 need remove atom 15346 need remove atom 15371 need remove atom 15380 need remove atom 15383 need remove atom 15390 need remove atom 15415 need remove atom 15424 need remove atom 15427 need remove atom 15434 need remove atom 15459 need remove atom 15468 need remove atom 15471 need remove atom 15478 need remove atom 15503 need remove atom 15512 need remove atom 15515 need remove atom 15522 need remove atom 15547 need remove atom 15556 need remove atom 15559 need remove atom 15566 need remove atom 15591 need remove atom 15600 need remove atom 15603 need remove atom 15610 need remove atom 15635 need remove atom 15644 need remove atom 15647 need remove atom 15654 need remove atom 15679 need remove atom 15688 need remove atom 15691 need remove atom 15698 need remove atom 15723 need remove atom 15732 need remove atom 15735 need remove atom 15742 need remove atom 15767 need remove atom 15776 need remove atom 15779 need remove atom 15786 need remove atom 15811 need remove atom 15820 need remove atom 15823 need remove atom 15830 need remove atom 15855 need remove atom 15864 need remove atom 15867 need remove atom 15874 need remove atom 15899 need remove atom 15908 need remove atom 15911 need remove atom 15918 need remove atom 15943 need remove atom 15952 need remove atom 15955 need remove atom 15962 need remove atom 15987 need remove atom 15996 need remove atom 15999 need remove atom 16006 need remove atom 16031 need remove atom 16040 need remove atom 16043 need remove atom 16050 need remove atom 16075 need remove atom 16084 need remove atom 16087 need remove atom 16094 need remove atom 16119 need remove atom 16128 need remove atom 16131 need remove atom 16138 need remove atom 16163 need remove atom 16172 need remove atom 16175 need remove atom 16182 need remove atom 16207 need remove atom 16216 need remove atom 16219 need remove atom 16226 need remove atom 16251 need remove atom 16260 need remove atom 16263 need remove atom 16270 need remove atom 16295 need remove atom 16304 need remove atom 16307 need remove atom 16314 need remove atom 16339 need remove atom 16348 need remove atom 16351 need remove atom 16358 need remove atom 16383 need remove atom 16392 need remove atom 16395 need remove atom 16402 need remove atom 16427 need remove atom 16436 need remove atom 16439 need remove atom 16446 need remove atom 16471 need remove atom 16480 need remove atom 16483 need remove atom 16490 need remove atom 16515 need remove atom 16524 need remove atom 16527 need remove atom 16534 need remove atom 16559 need remove atom 16568 need remove atom 16571 need remove atom 16578 need remove atom 16603 need remove atom 16612 need remove atom 16615 need remove atom 16622 need remove atom 16647 need remove atom 16656 need remove atom 16659 need remove atom 16666 need remove atom 16691 need remove atom 16700 need remove atom 16703 need remove atom 16710 need remove atom 16735 need remove atom 16744 need remove atom 16747 need remove atom 16754 need remove atom 16779 need remove atom 16788 need remove atom 16791 need remove atom 16798 need remove atom 16823 need remove atom 16832 need remove atom 16835 need remove atom 16842 need remove atom 16867 need remove atom 16876 need remove atom 16879 need remove atom 16886 need remove atom 16911 need remove atom 16920 need remove atom 16923 need remove atom 16930 need remove atom 16955 need remove atom 16964 need remove atom 16967 need remove atom 16974 need remove atom 16999 need remove atom 17008 need remove atom 17011 need remove atom 17018 need remove atom 17043 need remove atom 17052 need remove atom 17055 need remove atom 17062 need remove atom 17087 need remove atom 17096 need remove atom 17099 need remove atom 17106 need remove atom 17131 need remove atom 17140 need remove atom 17143 need remove atom 17150 need remove atom 17175 need remove atom 17184 need remove atom 17187 need remove atom 17194 need remove atom 17219 need remove atom 17228 need remove atom 17231 need remove atom 17238 need remove atom 17263 need remove atom 17272 need remove atom 17275 need remove atom 17282 need remove atom 17316 need remove atom 17319 need remove atom 17360 need remove atom 17363 need remove atom 17404 need remove atom 17407 [I] need removenum=210 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013588e-06 7.5513204414e-01 uy= 7.8391483876e-07 -1.7390480504e-01 -1.1998656679e-06 [I] storedr[0]= -2.0672000277e-02 -5.6452932107e-04 -4.4186713505e-02 [I] originally 32340 atoms [I] insert 0 atoms [I] now 32340 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 32340 atoms [I] remove 210 atoms [I] now 32130 atoms [I] NP=32130 n=32130 [I] ASSIGN finalcnfile = dipole_3.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 00:10:53 2023 CPU time spent: 2.747577 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 00:20:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 40 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=56320 [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) = 0.011363636363636 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.056818181818182 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.1363636364e-02 -0.0000000000e+00 -5.6818181818e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.197305e+02 pxpb=0.000000e+00 pypb=1.805006e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 22884 need remove atom 22886 need remove atom 22928 need remove atom 22930 need remove atom 22972 need remove atom 22974 need remove atom 23016 need remove atom 23018 need remove atom 23056 need remove atom 23060 need remove atom 23062 need remove atom 23068 need remove atom 23100 need remove atom 23104 need remove atom 23106 need remove atom 23112 need remove atom 23144 need remove atom 23148 need remove atom 23150 need remove atom 23156 need remove atom 23188 need remove atom 23192 need remove atom 23194 need remove atom 23200 need remove atom 23232 need remove atom 23236 need remove atom 23238 need remove atom 23244 need remove atom 23276 need remove atom 23280 need remove atom 23282 need remove atom 23288 need remove atom 23320 need remove atom 23324 need remove atom 23326 need remove atom 23332 need remove atom 23364 need remove atom 23368 need remove atom 23370 need remove atom 23376 need remove atom 23408 need remove atom 23412 need remove atom 23414 need remove atom 23420 need remove atom 23452 need remove atom 23456 need remove atom 23458 need remove atom 23464 need remove atom 23496 need remove atom 23500 need remove atom 23502 need remove atom 23508 need remove atom 23540 need remove atom 23544 need remove atom 23546 need remove atom 23552 need remove atom 23584 need remove atom 23588 need remove atom 23590 need remove atom 23596 need remove atom 23628 need remove atom 23632 need remove atom 23634 need remove atom 23640 need remove atom 23672 need remove atom 23676 need remove atom 23678 need remove atom 23684 need remove atom 23716 need remove atom 23720 need remove atom 23722 need remove atom 23728 need remove atom 23760 need remove atom 23764 need remove atom 23766 need remove atom 23772 need remove atom 23804 need remove atom 23808 need remove atom 23810 need remove atom 23816 need remove atom 23848 need remove atom 23852 need remove atom 23854 need remove atom 23860 need remove atom 23892 need remove atom 23896 need remove atom 23898 need remove atom 23904 need remove atom 23936 need remove atom 23940 need remove atom 23942 need remove atom 23948 need remove atom 23980 need remove atom 23984 need remove atom 23986 need remove atom 23992 need remove atom 24024 need remove atom 24028 need remove atom 24030 need remove atom 24036 need remove atom 24068 need remove atom 24072 need remove atom 24074 need remove atom 24080 need remove atom 24112 need remove atom 24116 need remove atom 24118 need remove atom 24124 need remove atom 24156 need remove atom 24160 need remove atom 24162 need remove atom 24168 need remove atom 24200 need remove atom 24204 need remove atom 24206 need remove atom 24212 need remove atom 24244 need remove atom 24248 need remove atom 24250 need remove atom 24256 need remove atom 24288 need remove atom 24292 need remove atom 24294 need remove atom 24300 need remove atom 24332 need remove atom 24336 need remove atom 24338 need remove atom 24344 need remove atom 24376 need remove atom 24380 need remove atom 24382 need remove atom 24388 need remove atom 24420 need remove atom 24424 need remove atom 24426 need remove atom 24432 need remove atom 24464 need remove atom 24468 need remove atom 24470 need remove atom 24476 need remove atom 24508 need remove atom 24512 need remove atom 24514 need remove atom 24520 need remove atom 24552 need remove atom 24556 need remove atom 24558 need remove atom 24564 need remove atom 24596 need remove atom 24600 need remove atom 24602 need remove atom 24608 need remove atom 24640 need remove atom 24644 need remove atom 24646 need remove atom 24652 need remove atom 24684 need remove atom 24688 need remove atom 24690 need remove atom 24696 need remove atom 24728 need remove atom 24732 need remove atom 24734 need remove atom 24740 need remove atom 24772 need remove atom 24776 need remove atom 24778 need remove atom 24784 need remove atom 24816 need remove atom 24820 need remove atom 24822 need remove atom 24828 need remove atom 24860 need remove atom 24864 need remove atom 24866 need remove atom 24872 need remove atom 24904 need remove atom 24908 need remove atom 24910 need remove atom 24916 need remove atom 24948 need remove atom 24952 need remove atom 24954 need remove atom 24960 need remove atom 24992 need remove atom 24996 need remove atom 24998 need remove atom 25004 need remove atom 25036 need remove atom 25040 need remove atom 25042 need remove atom 25048 need remove atom 25080 need remove atom 25084 need remove atom 25086 need remove atom 25092 need remove atom 25124 need remove atom 25128 need remove atom 25130 need remove atom 25136 need remove atom 25168 need remove atom 25172 need remove atom 25174 need remove atom 25180 need remove atom 25212 need remove atom 25216 need remove atom 25218 need remove atom 25224 need remove atom 25256 need remove atom 25260 need remove atom 25262 need remove atom 25268 need remove atom 25300 need remove atom 25304 need remove atom 25306 need remove atom 25312 need remove atom 25344 need remove atom 25348 need remove atom 25350 need remove atom 25356 need remove atom 25388 need remove atom 25392 need remove atom 25394 need remove atom 25400 need remove atom 25432 need remove atom 25436 need remove atom 25438 need remove atom 25444 need remove atom 25476 need remove atom 25480 need remove atom 25482 need remove atom 25488 need remove atom 25520 need remove atom 25524 need remove atom 25526 need remove atom 25532 need remove atom 25564 need remove atom 25568 need remove atom 25570 need remove atom 25576 need remove atom 25608 need remove atom 25612 need remove atom 25614 need remove atom 25620 need remove atom 25652 need remove atom 25656 need remove atom 25658 need remove atom 25664 need remove atom 25696 need remove atom 25700 need remove atom 25702 need remove atom 25708 need remove atom 25740 need remove atom 25744 need remove atom 25746 need remove atom 25752 need remove atom 25784 need remove atom 25788 need remove atom 25790 need remove atom 25796 need remove atom 25828 need remove atom 25832 need remove atom 25834 need remove atom 25840 need remove atom 25872 need remove atom 25876 need remove atom 25878 need remove atom 25884 need remove atom 25916 need remove atom 25920 need remove atom 25922 need remove atom 25928 need remove atom 25960 need remove atom 25964 need remove atom 25966 need remove atom 25972 need remove atom 26004 need remove atom 26008 need remove atom 26010 need remove atom 26016 need remove atom 26048 need remove atom 26052 need remove atom 26054 need remove atom 26060 need remove atom 26092 need remove atom 26096 need remove atom 26098 need remove atom 26104 need remove atom 26136 need remove atom 26140 need remove atom 26142 need remove atom 26148 need remove atom 26180 need remove atom 26184 need remove atom 26186 need remove atom 26192 need remove atom 26224 need remove atom 26228 need remove atom 26230 need remove atom 26236 need remove atom 26268 need remove atom 26272 need remove atom 26274 need remove atom 26280 need remove atom 26312 need remove atom 26316 need remove atom 26318 need remove atom 26324 need remove atom 26356 need remove atom 26360 need remove atom 26362 need remove atom 26368 need remove atom 26400 need remove atom 26412 need remove atom 26444 need remove atom 26456 need remove atom 26488 need remove atom 26500 need remove atom 26532 need remove atom 26544 [I] need removenum=320 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013591e-06 7.5513204414e-01 uy= 7.8391483854e-07 -1.7390480504e-01 -1.1998656682e-06 [I] storedr[0]= -1.8984567476e-02 -5.6516797000e-04 -3.9250625148e-02 [I] originally 56320 atoms [I] insert 0 atoms [I] now 56320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 56320 atoms [I] remove 320 atoms [I] now 56000 atoms [I] NP=56000 n=56000 [I] ASSIGN finalcnfile = dipole_3.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 00:20:48 2023 CPU time spent: 4.796912 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 00:38:46 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 45 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=71280 [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) = 0.01010101010101 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.056818181818182 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.0101010101e-02 -0.0000000000e+00 -5.6818181818e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.346969e+02 pxpb=0.000000e+00 pypb=2.030632e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 33631 need remove atom 33650 need remove atom 33675 need remove atom 33694 need remove atom 33719 need remove atom 33738 need remove atom 33763 need remove atom 33782 need remove atom 33807 need remove atom 33816 need remove atom 33819 need remove atom 33826 need remove atom 33851 need remove atom 33860 need remove atom 33863 need remove atom 33870 need remove atom 33895 need remove atom 33904 need remove atom 33907 need remove atom 33914 need remove atom 33939 need remove atom 33948 need remove atom 33951 need remove atom 33958 need remove atom 33983 need remove atom 33992 need remove atom 33995 need remove atom 34002 need remove atom 34027 need remove atom 34036 need remove atom 34039 need remove atom 34046 need remove atom 34071 need remove atom 34080 need remove atom 34083 need remove atom 34090 need remove atom 34115 need remove atom 34124 need remove atom 34127 need remove atom 34134 need remove atom 34159 need remove atom 34168 need remove atom 34171 need remove atom 34178 need remove atom 34203 need remove atom 34212 need remove atom 34215 need remove atom 34222 need remove atom 34247 need remove atom 34256 need remove atom 34259 need remove atom 34266 need remove atom 34291 need remove atom 34300 need remove atom 34303 need remove atom 34310 need remove atom 34335 need remove atom 34344 need remove atom 34347 need remove atom 34354 need remove atom 34379 need remove atom 34388 need remove atom 34391 need remove atom 34398 need remove atom 34423 need remove atom 34432 need remove atom 34435 need remove atom 34442 need remove atom 34467 need remove atom 34476 need remove atom 34479 need remove atom 34486 need remove atom 34511 need remove atom 34520 need remove atom 34523 need remove atom 34530 need remove atom 34555 need remove atom 34564 need remove atom 34567 need remove atom 34574 need remove atom 34599 need remove atom 34608 need remove atom 34611 need remove atom 34618 need remove atom 34643 need remove atom 34652 need remove atom 34655 need remove atom 34662 need remove atom 34687 need remove atom 34696 need remove atom 34699 need remove atom 34706 need remove atom 34731 need remove atom 34740 need remove atom 34743 need remove atom 34750 need remove atom 34775 need remove atom 34784 need remove atom 34787 need remove atom 34794 need remove atom 34819 need remove atom 34828 need remove atom 34831 need remove atom 34838 need remove atom 34863 need remove atom 34872 need remove atom 34875 need remove atom 34882 need remove atom 34907 need remove atom 34916 need remove atom 34919 need remove atom 34926 need remove atom 34951 need remove atom 34960 need remove atom 34963 need remove atom 34970 need remove atom 34995 need remove atom 35004 need remove atom 35007 need remove atom 35014 need remove atom 35039 need remove atom 35048 need remove atom 35051 need remove atom 35058 need remove atom 35083 need remove atom 35092 need remove atom 35095 need remove atom 35102 need remove atom 35127 need remove atom 35136 need remove atom 35139 need remove atom 35146 need remove atom 35171 need remove atom 35180 need remove atom 35183 need remove atom 35190 need remove atom 35215 need remove atom 35224 need remove atom 35227 need remove atom 35234 need remove atom 35259 need remove atom 35268 need remove atom 35271 need remove atom 35278 need remove atom 35303 need remove atom 35312 need remove atom 35315 need remove atom 35322 need remove atom 35347 need remove atom 35356 need remove atom 35359 need remove atom 35366 need remove atom 35391 need remove atom 35400 need remove atom 35403 need remove atom 35410 need remove atom 35435 need remove atom 35444 need remove atom 35447 need remove atom 35454 need remove atom 35479 need remove atom 35488 need remove atom 35491 need remove atom 35498 need remove atom 35523 need remove atom 35532 need remove atom 35535 need remove atom 35542 need remove atom 35567 need remove atom 35576 need remove atom 35579 need remove atom 35586 need remove atom 35611 need remove atom 35620 need remove atom 35623 need remove atom 35630 need remove atom 35655 need remove atom 35664 need remove atom 35667 need remove atom 35674 need remove atom 35699 need remove atom 35708 need remove atom 35711 need remove atom 35718 need remove atom 35743 need remove atom 35752 need remove atom 35755 need remove atom 35762 need remove atom 35787 need remove atom 35796 need remove atom 35799 need remove atom 35806 need remove atom 35831 need remove atom 35840 need remove atom 35843 need remove atom 35850 need remove atom 35875 need remove atom 35884 need remove atom 35887 need remove atom 35894 need remove atom 35919 need remove atom 35928 need remove atom 35931 need remove atom 35938 need remove atom 35963 need remove atom 35972 need remove atom 35975 need remove atom 35982 need remove atom 36007 need remove atom 36016 need remove atom 36019 need remove atom 36026 need remove atom 36051 need remove atom 36060 need remove atom 36063 need remove atom 36070 need remove atom 36095 need remove atom 36104 need remove atom 36107 need remove atom 36114 need remove atom 36139 need remove atom 36148 need remove atom 36151 need remove atom 36158 need remove atom 36183 need remove atom 36192 need remove atom 36195 need remove atom 36202 need remove atom 36227 need remove atom 36236 need remove atom 36239 need remove atom 36246 need remove atom 36271 need remove atom 36280 need remove atom 36283 need remove atom 36290 need remove atom 36315 need remove atom 36324 need remove atom 36327 need remove atom 36334 need remove atom 36359 need remove atom 36368 need remove atom 36371 need remove atom 36378 need remove atom 36403 need remove atom 36412 need remove atom 36415 need remove atom 36422 need remove atom 36447 need remove atom 36456 need remove atom 36459 need remove atom 36466 need remove atom 36491 need remove atom 36500 need remove atom 36503 need remove atom 36510 need remove atom 36535 need remove atom 36544 need remove atom 36547 need remove atom 36554 need remove atom 36579 need remove atom 36588 need remove atom 36591 need remove atom 36598 need remove atom 36623 need remove atom 36632 need remove atom 36635 need remove atom 36642 need remove atom 36667 need remove atom 36676 need remove atom 36679 need remove atom 36686 need remove atom 36711 need remove atom 36720 need remove atom 36723 need remove atom 36730 need remove atom 36755 need remove atom 36764 need remove atom 36767 need remove atom 36774 need remove atom 36799 need remove atom 36808 need remove atom 36811 need remove atom 36818 need remove atom 36843 need remove atom 36852 need remove atom 36855 need remove atom 36862 need remove atom 36887 need remove atom 36896 need remove atom 36899 need remove atom 36906 need remove atom 36931 need remove atom 36940 need remove atom 36943 need remove atom 36950 need remove atom 36975 need remove atom 36984 need remove atom 36987 need remove atom 36994 need remove atom 37019 need remove atom 37028 need remove atom 37031 need remove atom 37038 need remove atom 37063 need remove atom 37072 need remove atom 37075 need remove atom 37082 need remove atom 37107 need remove atom 37116 need remove atom 37119 need remove atom 37126 need remove atom 37151 need remove atom 37160 need remove atom 37163 need remove atom 37170 need remove atom 37195 need remove atom 37204 need remove atom 37207 need remove atom 37214 need remove atom 37239 need remove atom 37248 need remove atom 37251 need remove atom 37258 need remove atom 37283 need remove atom 37292 need remove atom 37295 need remove atom 37302 need remove atom 37327 need remove atom 37336 need remove atom 37339 need remove atom 37346 need remove atom 37371 need remove atom 37380 need remove atom 37383 need remove atom 37390 need remove atom 37415 need remove atom 37424 need remove atom 37427 need remove atom 37434 need remove atom 37459 need remove atom 37468 need remove atom 37471 need remove atom 37478 need remove atom 37503 need remove atom 37512 need remove atom 37515 need remove atom 37522 need remove atom 37547 need remove atom 37556 need remove atom 37559 need remove atom 37566 need remove atom 37591 need remove atom 37600 need remove atom 37603 need remove atom 37610 need remove atom 37635 need remove atom 37644 need remove atom 37647 need remove atom 37654 [I] need removenum=360 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013596e-06 7.5513204414e-01 uy= 7.8391483865e-07 -1.7390480504e-01 -1.1998656682e-06 [I] storedr[0]= -1.7650839354e-02 -5.6521224512e-04 -3.5136691710e-02 [I] originally 71280 atoms [I] insert 0 atoms [I] now 71280 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 71280 atoms [I] remove 360 atoms [I] now 70920 atoms [I] NP=70920 n=70920 [I] ASSIGN finalcnfile = dipole_4.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 00:38:53 2023 CPU time spent: 6.056558 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 01:03:45 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 50 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=110000 [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) = 0.0090909090909091 [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) = 0.28007349461733 [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= 9.0909090909e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.496632e+02 pxpb=0.000000e+00 pypb=2.256257e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 46860 need remove atom 46862 need remove atom 46865 need remove atom 46872 need remove atom 46904 need remove atom 46906 need remove atom 46909 need remove atom 46916 need remove atom 46948 need remove atom 46950 need remove atom 46953 need remove atom 46960 need remove atom 46992 need remove atom 46994 need remove atom 46997 need remove atom 47004 need remove atom 47036 need remove atom 47038 need remove atom 47041 need remove atom 47048 need remove atom 47080 need remove atom 47082 need remove atom 47085 need remove atom 47092 need remove atom 47124 need remove atom 47126 need remove atom 47129 need remove atom 47136 need remove atom 47168 need remove atom 47170 need remove atom 47173 need remove atom 47180 need remove atom 47212 need remove atom 47214 need remove atom 47217 need remove atom 47224 need remove atom 47256 need remove atom 47258 need remove atom 47261 need remove atom 47268 need remove atom 47300 need remove atom 47302 need remove atom 47305 need remove atom 47312 need remove atom 47344 need remove atom 47346 need remove atom 47349 need remove atom 47356 need remove atom 47388 need remove atom 47390 need remove atom 47393 need remove atom 47400 need remove atom 47432 need remove atom 47434 need remove atom 47437 need remove atom 47444 need remove atom 47476 need remove atom 47478 need remove atom 47481 need remove atom 47488 need remove atom 47520 need remove atom 47522 need remove atom 47525 need remove atom 47532 need remove atom 47564 need remove atom 47566 need remove atom 47569 need remove atom 47576 need remove atom 47608 need remove atom 47610 need remove atom 47613 need remove atom 47620 need remove atom 47652 need remove atom 47654 need remove atom 47657 need remove atom 47664 need remove atom 47696 need remove atom 47698 need remove atom 47701 need remove atom 47708 need remove atom 47740 need remove atom 47742 need remove atom 47745 need remove atom 47752 need remove atom 47784 need remove atom 47786 need remove atom 47789 need remove atom 47796 need remove atom 47828 need remove atom 47830 need remove atom 47833 need remove atom 47840 need remove atom 47872 need remove atom 47874 need remove atom 47877 need remove atom 47884 need remove atom 47916 need remove atom 47918 need remove atom 47921 need remove atom 47928 need remove atom 47960 need remove atom 47962 need remove atom 47965 need remove atom 47972 need remove atom 48004 need remove atom 48006 need remove atom 48009 need remove atom 48016 need remove atom 48048 need remove atom 48050 need remove atom 48053 need remove atom 48060 need remove atom 48092 need remove atom 48094 need remove atom 48097 need remove atom 48104 need remove atom 48136 need remove atom 48138 need remove atom 48141 need remove atom 48148 need remove atom 48180 need remove atom 48182 need remove atom 48185 need remove atom 48192 need remove atom 48224 need remove atom 48226 need remove atom 48229 need remove atom 48236 need remove atom 48268 need remove atom 48270 need remove atom 48273 need remove atom 48280 need remove atom 48312 need remove atom 48314 need remove atom 48317 need remove atom 48324 need remove atom 48356 need remove atom 48358 need remove atom 48361 need remove atom 48368 need remove atom 48400 need remove atom 48402 need remove atom 48405 need remove atom 48412 need remove atom 48444 need remove atom 48446 need remove atom 48449 need remove atom 48456 need remove atom 48488 need remove atom 48490 need remove atom 48493 need remove atom 48500 need remove atom 48532 need remove atom 48534 need remove atom 48537 need remove atom 48544 need remove atom 48576 need remove atom 48578 need remove atom 48581 need remove atom 48588 need remove atom 48620 need remove atom 48622 need remove atom 48625 need remove atom 48632 need remove atom 48664 need remove atom 48666 need remove atom 48669 need remove atom 48676 need remove atom 48708 need remove atom 48710 need remove atom 48713 need remove atom 48720 need remove atom 48752 need remove atom 48754 need remove atom 48757 need remove atom 48764 need remove atom 48796 need remove atom 48798 need remove atom 48801 need remove atom 48808 need remove atom 48840 need remove atom 48842 need remove atom 48845 need remove atom 48852 need remove atom 48884 need remove atom 48886 need remove atom 48889 need remove atom 48896 need remove atom 48928 need remove atom 48930 need remove atom 48933 need remove atom 48940 need remove atom 48972 need remove atom 48974 need remove atom 48977 need remove atom 48984 need remove atom 49016 need remove atom 49018 need remove atom 49021 need remove atom 49028 need remove atom 49060 need remove atom 49062 need remove atom 49065 need remove atom 49072 need remove atom 49104 need remove atom 49106 need remove atom 49109 need remove atom 49116 need remove atom 49148 need remove atom 49150 need remove atom 49153 need remove atom 49160 need remove atom 49192 need remove atom 49194 need remove atom 49197 need remove atom 49204 need remove atom 49236 need remove atom 49238 need remove atom 49241 need remove atom 49248 need remove atom 49280 need remove atom 49282 need remove atom 49285 need remove atom 49292 need remove atom 49324 need remove atom 49326 need remove atom 49329 need remove atom 49336 need remove atom 49368 need remove atom 49370 need remove atom 49373 need remove atom 49380 need remove atom 49412 need remove atom 49414 need remove atom 49417 need remove atom 49424 need remove atom 49456 need remove atom 49458 need remove atom 49461 need remove atom 49468 need remove atom 49500 need remove atom 49502 need remove atom 49505 need remove atom 49512 need remove atom 49544 need remove atom 49546 need remove atom 49549 need remove atom 49556 need remove atom 49588 need remove atom 49590 need remove atom 49593 need remove atom 49600 need remove atom 49632 need remove atom 49634 need remove atom 49637 need remove atom 49644 need remove atom 49676 need remove atom 49678 need remove atom 49681 need remove atom 49688 need remove atom 49720 need remove atom 49722 need remove atom 49725 need remove atom 49732 need remove atom 49764 need remove atom 49766 need remove atom 49769 need remove atom 49776 need remove atom 49808 need remove atom 49810 need remove atom 49813 need remove atom 49820 need remove atom 49852 need remove atom 49854 need remove atom 49857 need remove atom 49864 need remove atom 49896 need remove atom 49898 need remove atom 49901 need remove atom 49908 need remove atom 49940 need remove atom 49942 need remove atom 49945 need remove atom 49952 need remove atom 49984 need remove atom 49986 need remove atom 49989 need remove atom 49996 need remove atom 50028 need remove atom 50030 need remove atom 50033 need remove atom 50040 need remove atom 50072 need remove atom 50074 need remove atom 50077 need remove atom 50084 need remove atom 50116 need remove atom 50118 need remove atom 50121 need remove atom 50128 need remove atom 50160 need remove atom 50162 need remove atom 50165 need remove atom 50172 need remove atom 50204 need remove atom 50206 need remove atom 50209 need remove atom 50216 need remove atom 50248 need remove atom 50250 need remove atom 50253 need remove atom 50260 need remove atom 50292 need remove atom 50294 need remove atom 50297 need remove atom 50304 need remove atom 50336 need remove atom 50338 need remove atom 50341 need remove atom 50348 need remove atom 50380 need remove atom 50382 need remove atom 50385 need remove atom 50392 need remove atom 50424 need remove atom 50426 need remove atom 50429 need remove atom 50436 need remove atom 50468 need remove atom 50470 need remove atom 50473 need remove atom 50480 need remove atom 50512 need remove atom 50514 need remove atom 50517 need remove atom 50524 need remove atom 50556 need remove atom 50558 need remove atom 50561 need remove atom 50568 need remove atom 50600 need remove atom 50602 need remove atom 50605 need remove atom 50612 need remove atom 50644 need remove atom 50646 need remove atom 50649 need remove atom 50656 need remove atom 50688 need remove atom 50690 need remove atom 50693 need remove atom 50700 need remove atom 50732 need remove atom 50734 need remove atom 50737 need remove atom 50744 need remove atom 50776 need remove atom 50778 need remove atom 50781 need remove atom 50788 need remove atom 50820 need remove atom 50822 need remove atom 50825 need remove atom 50832 need remove atom 50864 need remove atom 50866 need remove atom 50869 need remove atom 50876 need remove atom 50908 need remove atom 50910 need remove atom 50913 need remove atom 50920 need remove atom 50952 need remove atom 50954 need remove atom 50957 need remove atom 50964 need remove atom 50996 need remove atom 50998 need remove atom 51001 need remove atom 51008 need remove atom 51040 need remove atom 51042 need remove atom 51045 need remove atom 51052 need remove atom 51084 need remove atom 51086 need remove atom 51089 need remove atom 51096 need remove atom 51128 need remove atom 51130 need remove atom 51133 need remove atom 51140 need remove atom 51172 need remove atom 51174 need remove atom 51177 need remove atom 51184 need remove atom 51216 need remove atom 51218 need remove atom 51221 need remove atom 51228 need remove atom 51260 need remove atom 51262 need remove atom 51265 need remove atom 51272 need remove atom 51304 need remove atom 51306 need remove atom 51309 need remove atom 51316 need remove atom 51348 need remove atom 51350 need remove atom 51353 need remove atom 51360 need remove atom 51392 need remove atom 51394 need remove atom 51397 need remove atom 51404 need remove atom 51436 need remove atom 51438 need remove atom 51441 need remove atom 51448 need remove atom 51480 need remove atom 51482 need remove atom 51485 need remove atom 51492 need remove atom 51524 need remove atom 51526 need remove atom 51529 need remove atom 51536 need remove atom 51568 need remove atom 51570 need remove atom 51573 need remove atom 51580 need remove atom 51612 need remove atom 51614 need remove atom 51617 need remove atom 51624 need remove atom 51656 need remove atom 51658 need remove atom 51661 need remove atom 51668 need remove atom 51700 need remove atom 51702 need remove atom 51705 need remove atom 51712 need remove atom 51744 need remove atom 51746 need remove atom 51749 need remove atom 51756 need remove atom 51788 need remove atom 51790 need remove atom 51793 need remove atom 51800 need remove atom 51832 need remove atom 51834 need remove atom 51837 need remove atom 51844 need remove atom 51876 need remove atom 51878 need remove atom 51881 need remove atom 51888 need remove atom 51920 need remove atom 51922 need remove atom 51925 need remove atom 51932 need remove atom 51964 need remove atom 51966 need remove atom 51969 need remove atom 51976 need remove atom 52008 need remove atom 52010 need remove atom 52013 need remove atom 52020 need remove atom 52052 need remove atom 52054 need remove atom 52057 need remove atom 52064 need remove atom 52096 need remove atom 52098 need remove atom 52101 need remove atom 52108 need remove atom 52140 need remove atom 52142 need remove atom 52145 need remove atom 52152 need remove atom 52184 need remove atom 52186 need remove atom 52189 need remove atom 52196 need remove atom 52228 need remove atom 52230 need remove atom 52233 need remove atom 52240 need remove atom 52272 need remove atom 52274 need remove atom 52277 need remove atom 52284 need remove atom 52316 need remove atom 52318 need remove atom 52321 need remove atom 52328 [I] need removenum=500 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013585e-06 7.5513204414e-01 uy= 7.8391483843e-07 -1.7390480504e-01 -1.1998656673e-06 [I] storedr[0]= -1.6574196928e-02 -5.6501258940e-04 -3.1690039139e-02 [I] originally 110000 atoms [I] insert 0 atoms [I] now 110000 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 110000 atoms [I] remove 500 atoms [I] now 109500 atoms [I] NP=109500 n=109500 [I] ASSIGN finalcnfile = dipole_4.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 01:03:55 2023 CPU time spent: 9.365832 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 01:46:23 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 55 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=133100 [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) = 0.0082644628099174 [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) = 0.28007349461733 [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= 8.2644628099e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.646295e+02 pxpb=0.000000e+00 pypb=2.481883e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 63595 need remove atom 63602 need remove atom 63605 need remove atom 63614 need remove atom 63639 need remove atom 63646 need remove atom 63649 need remove atom 63658 need remove atom 63683 need remove atom 63690 need remove atom 63693 need remove atom 63702 need remove atom 63727 need remove atom 63734 need remove atom 63737 need remove atom 63746 need remove atom 63771 need remove atom 63778 need remove atom 63781 need remove atom 63790 need remove atom 63815 need remove atom 63822 need remove atom 63825 need remove atom 63834 need remove atom 63859 need remove atom 63866 need remove atom 63869 need remove atom 63878 need remove atom 63903 need remove atom 63910 need remove atom 63913 need remove atom 63922 need remove atom 63947 need remove atom 63954 need remove atom 63957 need remove atom 63966 need remove atom 63991 need remove atom 63998 need remove atom 64001 need remove atom 64010 need remove atom 64035 need remove atom 64042 need remove atom 64045 need remove atom 64054 need remove atom 64079 need remove atom 64086 need remove atom 64089 need remove atom 64098 need remove atom 64123 need remove atom 64130 need remove atom 64133 need remove atom 64142 need remove atom 64167 need remove atom 64174 need remove atom 64177 need remove atom 64186 need remove atom 64211 need remove atom 64218 need remove atom 64221 need remove atom 64230 need remove atom 64255 need remove atom 64262 need remove atom 64265 need remove atom 64274 need remove atom 64299 need remove atom 64306 need remove atom 64309 need remove atom 64318 need remove atom 64343 need remove atom 64350 need remove atom 64353 need remove atom 64362 need remove atom 64387 need remove atom 64394 need remove atom 64397 need remove atom 64406 need remove atom 64431 need remove atom 64438 need remove atom 64441 need remove atom 64450 need remove atom 64475 need remove atom 64482 need remove atom 64485 need remove atom 64494 need remove atom 64519 need remove atom 64526 need remove atom 64529 need remove atom 64538 need remove atom 64563 need remove atom 64570 need remove atom 64573 need remove atom 64582 need remove atom 64607 need remove atom 64614 need remove atom 64617 need remove atom 64626 need remove atom 64651 need remove atom 64658 need remove atom 64661 need remove atom 64670 need remove atom 64695 need remove atom 64702 need remove atom 64705 need remove atom 64714 need remove atom 64739 need remove atom 64746 need remove atom 64749 need remove atom 64758 need remove atom 64783 need remove atom 64790 need remove atom 64793 need remove atom 64802 need remove atom 64827 need remove atom 64834 need remove atom 64837 need remove atom 64846 need remove atom 64871 need remove atom 64878 need remove atom 64881 need remove atom 64890 need remove atom 64915 need remove atom 64922 need remove atom 64925 need remove atom 64934 need remove atom 64959 need remove atom 64966 need remove atom 64969 need remove atom 64978 need remove atom 65003 need remove atom 65010 need remove atom 65013 need remove atom 65022 need remove atom 65047 need remove atom 65054 need remove atom 65057 need remove atom 65066 need remove atom 65091 need remove atom 65098 need remove atom 65101 need remove atom 65110 need remove atom 65135 need remove atom 65142 need remove atom 65145 need remove atom 65154 need remove atom 65179 need remove atom 65186 need remove atom 65189 need remove atom 65198 need remove atom 65223 need remove atom 65230 need remove atom 65233 need remove atom 65242 need remove atom 65267 need remove atom 65274 need remove atom 65277 need remove atom 65286 need remove atom 65311 need remove atom 65318 need remove atom 65321 need remove atom 65330 need remove atom 65355 need remove atom 65362 need remove atom 65365 need remove atom 65374 need remove atom 65399 need remove atom 65406 need remove atom 65409 need remove atom 65418 need remove atom 65443 need remove atom 65450 need remove atom 65453 need remove atom 65462 need remove atom 65487 need remove atom 65494 need remove atom 65497 need remove atom 65506 need remove atom 65531 need remove atom 65538 need remove atom 65541 need remove atom 65550 need remove atom 65575 need remove atom 65582 need remove atom 65585 need remove atom 65594 need remove atom 65619 need remove atom 65626 need remove atom 65629 need remove atom 65638 need remove atom 65663 need remove atom 65670 need remove atom 65673 need remove atom 65682 need remove atom 65707 need remove atom 65714 need remove atom 65717 need remove atom 65726 need remove atom 65751 need remove atom 65758 need remove atom 65761 need remove atom 65770 need remove atom 65795 need remove atom 65802 need remove atom 65805 need remove atom 65814 need remove atom 65839 need remove atom 65846 need remove atom 65849 need remove atom 65858 need remove atom 65883 need remove atom 65890 need remove atom 65893 need remove atom 65902 need remove atom 65927 need remove atom 65934 need remove atom 65937 need remove atom 65946 need remove atom 65971 need remove atom 65978 need remove atom 65981 need remove atom 65990 need remove atom 66015 need remove atom 66022 need remove atom 66025 need remove atom 66034 need remove atom 66059 need remove atom 66066 need remove atom 66069 need remove atom 66078 need remove atom 66103 need remove atom 66110 need remove atom 66113 need remove atom 66122 need remove atom 66147 need remove atom 66154 need remove atom 66157 need remove atom 66166 need remove atom 66191 need remove atom 66198 need remove atom 66201 need remove atom 66210 need remove atom 66235 need remove atom 66242 need remove atom 66245 need remove atom 66254 need remove atom 66279 need remove atom 66286 need remove atom 66289 need remove atom 66298 need remove atom 66323 need remove atom 66330 need remove atom 66333 need remove atom 66342 need remove atom 66367 need remove atom 66374 need remove atom 66377 need remove atom 66386 need remove atom 66411 need remove atom 66418 need remove atom 66421 need remove atom 66430 need remove atom 66455 need remove atom 66462 need remove atom 66465 need remove atom 66474 need remove atom 66499 need remove atom 66506 need remove atom 66509 need remove atom 66518 need remove atom 66543 need remove atom 66550 need remove atom 66553 need remove atom 66562 need remove atom 66587 need remove atom 66594 need remove atom 66597 need remove atom 66606 need remove atom 66631 need remove atom 66638 need remove atom 66641 need remove atom 66650 need remove atom 66675 need remove atom 66682 need remove atom 66685 need remove atom 66694 need remove atom 66719 need remove atom 66726 need remove atom 66729 need remove atom 66738 need remove atom 66763 need remove atom 66770 need remove atom 66773 need remove atom 66782 need remove atom 66807 need remove atom 66814 need remove atom 66817 need remove atom 66826 need remove atom 66851 need remove atom 66858 need remove atom 66861 need remove atom 66870 need remove atom 66895 need remove atom 66902 need remove atom 66905 need remove atom 66914 need remove atom 66939 need remove atom 66946 need remove atom 66949 need remove atom 66958 need remove atom 66983 need remove atom 66990 need remove atom 66993 need remove atom 67002 need remove atom 67027 need remove atom 67034 need remove atom 67037 need remove atom 67046 need remove atom 67071 need remove atom 67078 need remove atom 67081 need remove atom 67090 need remove atom 67115 need remove atom 67122 need remove atom 67125 need remove atom 67134 need remove atom 67159 need remove atom 67166 need remove atom 67169 need remove atom 67178 need remove atom 67203 need remove atom 67210 need remove atom 67213 need remove atom 67222 need remove atom 67247 need remove atom 67254 need remove atom 67257 need remove atom 67266 need remove atom 67291 need remove atom 67298 need remove atom 67301 need remove atom 67310 need remove atom 67335 need remove atom 67342 need remove atom 67345 need remove atom 67354 need remove atom 67379 need remove atom 67386 need remove atom 67389 need remove atom 67398 need remove atom 67423 need remove atom 67430 need remove atom 67433 need remove atom 67442 need remove atom 67467 need remove atom 67474 need remove atom 67477 need remove atom 67486 need remove atom 67511 need remove atom 67518 need remove atom 67521 need remove atom 67530 need remove atom 67555 need remove atom 67562 need remove atom 67565 need remove atom 67574 need remove atom 67599 need remove atom 67606 need remove atom 67609 need remove atom 67618 need remove atom 67643 need remove atom 67650 need remove atom 67653 need remove atom 67662 need remove atom 67687 need remove atom 67694 need remove atom 67697 need remove atom 67706 need remove atom 67731 need remove atom 67738 need remove atom 67741 need remove atom 67750 need remove atom 67775 need remove atom 67782 need remove atom 67785 need remove atom 67794 need remove atom 67819 need remove atom 67826 need remove atom 67829 need remove atom 67838 need remove atom 67863 need remove atom 67870 need remove atom 67873 need remove atom 67882 need remove atom 67907 need remove atom 67914 need remove atom 67917 need remove atom 67926 need remove atom 67951 need remove atom 67958 need remove atom 67961 need remove atom 67970 need remove atom 67995 need remove atom 68002 need remove atom 68005 need remove atom 68014 need remove atom 68039 need remove atom 68046 need remove atom 68049 need remove atom 68058 need remove atom 68083 need remove atom 68090 need remove atom 68093 need remove atom 68102 need remove atom 68127 need remove atom 68134 need remove atom 68137 need remove atom 68146 need remove atom 68171 need remove atom 68178 need remove atom 68181 need remove atom 68190 need remove atom 68215 need remove atom 68222 need remove atom 68225 need remove atom 68234 need remove atom 68259 need remove atom 68266 need remove atom 68269 need remove atom 68278 need remove atom 68303 need remove atom 68310 need remove atom 68313 need remove atom 68322 need remove atom 68347 need remove atom 68354 need remove atom 68357 need remove atom 68366 need remove atom 68391 need remove atom 68398 need remove atom 68401 need remove atom 68410 need remove atom 68435 need remove atom 68442 need remove atom 68445 need remove atom 68454 need remove atom 68479 need remove atom 68486 need remove atom 68489 need remove atom 68498 need remove atom 68523 need remove atom 68530 need remove atom 68533 need remove atom 68542 need remove atom 68567 need remove atom 68574 need remove atom 68577 need remove atom 68586 need remove atom 68611 need remove atom 68618 need remove atom 68621 need remove atom 68630 need remove atom 68655 need remove atom 68662 need remove atom 68665 need remove atom 68674 need remove atom 68699 need remove atom 68706 need remove atom 68709 need remove atom 68718 need remove atom 68743 need remove atom 68750 need remove atom 68753 need remove atom 68762 need remove atom 68787 need remove atom 68794 need remove atom 68797 need remove atom 68806 need remove atom 68831 need remove atom 68838 need remove atom 68841 need remove atom 68850 need remove atom 68875 need remove atom 68882 need remove atom 68885 need remove atom 68894 need remove atom 68919 need remove atom 68926 need remove atom 68929 need remove atom 68938 need remove atom 68963 need remove atom 68970 need remove atom 68973 need remove atom 68982 need remove atom 69007 need remove atom 69014 need remove atom 69017 need remove atom 69026 need remove atom 69051 need remove atom 69058 need remove atom 69061 need remove atom 69070 need remove atom 69095 need remove atom 69102 need remove atom 69105 need remove atom 69114 need remove atom 69139 need remove atom 69146 need remove atom 69149 need remove atom 69158 need remove atom 69183 need remove atom 69190 need remove atom 69193 need remove atom 69202 need remove atom 69227 need remove atom 69234 need remove atom 69237 need remove atom 69246 need remove atom 69271 need remove atom 69278 need remove atom 69281 need remove atom 69290 need remove atom 69315 need remove atom 69322 need remove atom 69325 need remove atom 69334 need remove atom 69359 need remove atom 69366 need remove atom 69369 need remove atom 69378 need remove atom 69403 need remove atom 69410 need remove atom 69413 need remove atom 69422 need remove atom 69447 need remove atom 69454 need remove atom 69457 need remove atom 69466 need remove atom 69491 need remove atom 69498 need remove atom 69501 need remove atom 69510 need remove atom 69542 need remove atom 69545 need remove atom 69586 need remove atom 69589 need remove atom 69630 need remove atom 69633 need remove atom 69674 need remove atom 69677 need remove atom 69718 need remove atom 69721 [I] need removenum=550 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013605e-06 7.5513204414e-01 uy= 7.8391483876e-07 -1.7390480504e-01 -1.1998656682e-06 [I] storedr[0]= -1.5688530320e-02 -5.6471797342e-04 -2.8776578993e-02 [I] originally 133100 atoms [I] insert 0 atoms [I] now 133100 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 133100 atoms [I] remove 550 atoms [I] now 132550 atoms [I] NP=132550 n=132550 [I] ASSIGN finalcnfile = dipole_5.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 01:46:35 2023 CPU time spent: 11.297806 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 02:12:09 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 60 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=158400 [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) = 0.0075757575757576 [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) = 0.28007349461733 [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= 7.5757575758e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.795958e+02 pxpb=0.000000e+00 pypb=2.707509e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 69302 need remove atom 69305 need remove atom 69346 need remove atom 69349 need remove atom 69390 need remove atom 69393 need remove atom 69434 need remove atom 69437 need remove atom 69478 need remove atom 69481 need remove atom 69520 need remove atom 69522 need remove atom 69525 need remove atom 69532 need remove atom 69564 need remove atom 69566 need remove atom 69569 need remove atom 69576 need remove atom 69608 need remove atom 69610 need remove atom 69613 need remove atom 69620 need remove atom 69652 need remove atom 69654 need remove atom 69657 need remove atom 69664 need remove atom 69696 need remove atom 69698 need remove atom 69701 need remove atom 69708 need remove atom 69740 need remove atom 69742 need remove atom 69745 need remove atom 69752 need remove atom 69784 need remove atom 69786 need remove atom 69789 need remove atom 69796 need remove atom 69828 need remove atom 69830 need remove atom 69833 need remove atom 69840 need remove atom 69872 need remove atom 69874 need remove atom 69877 need remove atom 69884 need remove atom 69916 need remove atom 69918 need remove atom 69921 need remove atom 69928 need remove atom 69960 need remove atom 69962 need remove atom 69965 need remove atom 69972 need remove atom 70004 need remove atom 70006 need remove atom 70009 need remove atom 70016 need remove atom 70048 need remove atom 70050 need remove atom 70053 need remove atom 70060 need remove atom 70092 need remove atom 70094 need remove atom 70097 need remove atom 70104 need remove atom 70136 need remove atom 70138 need remove atom 70141 need remove atom 70148 need remove atom 70180 need remove atom 70182 need remove atom 70185 need remove atom 70192 need remove atom 70224 need remove atom 70226 need remove atom 70229 need remove atom 70236 need remove atom 70268 need remove atom 70270 need remove atom 70273 need remove atom 70280 need remove atom 70312 need remove atom 70314 need remove atom 70317 need remove atom 70324 need remove atom 70356 need remove atom 70358 need remove atom 70361 need remove atom 70368 need remove atom 70400 need remove atom 70402 need remove atom 70405 need remove atom 70412 need remove atom 70444 need remove atom 70446 need remove atom 70449 need remove atom 70456 need remove atom 70488 need remove atom 70490 need remove atom 70493 need remove atom 70500 need remove atom 70532 need remove atom 70534 need remove atom 70537 need remove atom 70544 need remove atom 70576 need remove atom 70578 need remove atom 70581 need remove atom 70588 need remove atom 70620 need remove atom 70622 need remove atom 70625 need remove atom 70632 need remove atom 70664 need remove atom 70666 need remove atom 70669 need remove atom 70676 need remove atom 70708 need remove atom 70710 need remove atom 70713 need remove atom 70720 need remove atom 70752 need remove atom 70754 need remove atom 70757 need remove atom 70764 need remove atom 70796 need remove atom 70798 need remove atom 70801 need remove atom 70808 need remove atom 70840 need remove atom 70842 need remove atom 70845 need remove atom 70852 need remove atom 70884 need remove atom 70886 need remove atom 70889 need remove atom 70896 need remove atom 70928 need remove atom 70930 need remove atom 70933 need remove atom 70940 need remove atom 70972 need remove atom 70974 need remove atom 70977 need remove atom 70984 need remove atom 71016 need remove atom 71018 need remove atom 71021 need remove atom 71028 need remove atom 71060 need remove atom 71062 need remove atom 71065 need remove atom 71072 need remove atom 71104 need remove atom 71106 need remove atom 71109 need remove atom 71116 need remove atom 71148 need remove atom 71150 need remove atom 71153 need remove atom 71160 need remove atom 71192 need remove atom 71194 need remove atom 71197 need remove atom 71204 need remove atom 71236 need remove atom 71238 need remove atom 71241 need remove atom 71248 need remove atom 71280 need remove atom 71282 need remove atom 71285 need remove atom 71292 need remove atom 71324 need remove atom 71326 need remove atom 71329 need remove atom 71336 need remove atom 71368 need remove atom 71370 need remove atom 71373 need remove atom 71380 need remove atom 71412 need remove atom 71414 need remove atom 71417 need remove atom 71424 need remove atom 71456 need remove atom 71458 need remove atom 71461 need remove atom 71468 need remove atom 71500 need remove atom 71502 need remove atom 71505 need remove atom 71512 need remove atom 71544 need remove atom 71546 need remove atom 71549 need remove atom 71556 need remove atom 71588 need remove atom 71590 need remove atom 71593 need remove atom 71600 need remove atom 71632 need remove atom 71634 need remove atom 71637 need remove atom 71644 need remove atom 71676 need remove atom 71678 need remove atom 71681 need remove atom 71688 need remove atom 71720 need remove atom 71722 need remove atom 71725 need remove atom 71732 need remove atom 71764 need remove atom 71766 need remove atom 71769 need remove atom 71776 need remove atom 71808 need remove atom 71810 need remove atom 71813 need remove atom 71820 need remove atom 71852 need remove atom 71854 need remove atom 71857 need remove atom 71864 need remove atom 71896 need remove atom 71898 need remove atom 71901 need remove atom 71908 need remove atom 71940 need remove atom 71942 need remove atom 71945 need remove atom 71952 need remove atom 71984 need remove atom 71986 need remove atom 71989 need remove atom 71996 need remove atom 72028 need remove atom 72030 need remove atom 72033 need remove atom 72040 need remove atom 72072 need remove atom 72074 need remove atom 72077 need remove atom 72084 need remove atom 72116 need remove atom 72118 need remove atom 72121 need remove atom 72128 need remove atom 72160 need remove atom 72162 need remove atom 72165 need remove atom 72172 need remove atom 72204 need remove atom 72206 need remove atom 72209 need remove atom 72216 need remove atom 72248 need remove atom 72250 need remove atom 72253 need remove atom 72260 need remove atom 72292 need remove atom 72294 need remove atom 72297 need remove atom 72304 need remove atom 72336 need remove atom 72338 need remove atom 72341 need remove atom 72348 need remove atom 72380 need remove atom 72382 need remove atom 72385 need remove atom 72392 need remove atom 72424 need remove atom 72426 need remove atom 72429 need remove atom 72436 need remove atom 72468 need remove atom 72470 need remove atom 72473 need remove atom 72480 need remove atom 72512 need remove atom 72514 need remove atom 72517 need remove atom 72524 need remove atom 72556 need remove atom 72558 need remove atom 72561 need remove atom 72568 need remove atom 72600 need remove atom 72602 need remove atom 72605 need remove atom 72612 need remove atom 72644 need remove atom 72646 need remove atom 72649 need remove atom 72656 need remove atom 72688 need remove atom 72690 need remove atom 72693 need remove atom 72700 need remove atom 72732 need remove atom 72734 need remove atom 72737 need remove atom 72744 need remove atom 72776 need remove atom 72778 need remove atom 72781 need remove atom 72788 need remove atom 72820 need remove atom 72822 need remove atom 72825 need remove atom 72832 need remove atom 72864 need remove atom 72866 need remove atom 72869 need remove atom 72876 need remove atom 72908 need remove atom 72910 need remove atom 72913 need remove atom 72920 need remove atom 72952 need remove atom 72954 need remove atom 72957 need remove atom 72964 need remove atom 72996 need remove atom 72998 need remove atom 73001 need remove atom 73008 need remove atom 73040 need remove atom 73042 need remove atom 73045 need remove atom 73052 need remove atom 73084 need remove atom 73086 need remove atom 73089 need remove atom 73096 need remove atom 73128 need remove atom 73130 need remove atom 73133 need remove atom 73140 need remove atom 73172 need remove atom 73174 need remove atom 73177 need remove atom 73184 need remove atom 73216 need remove atom 73218 need remove atom 73221 need remove atom 73228 need remove atom 73260 need remove atom 73262 need remove atom 73265 need remove atom 73272 need remove atom 73304 need remove atom 73306 need remove atom 73309 need remove atom 73316 need remove atom 73348 need remove atom 73350 need remove atom 73353 need remove atom 73360 need remove atom 73392 need remove atom 73394 need remove atom 73397 need remove atom 73404 need remove atom 73436 need remove atom 73438 need remove atom 73441 need remove atom 73448 need remove atom 73480 need remove atom 73482 need remove atom 73485 need remove atom 73492 need remove atom 73524 need remove atom 73526 need remove atom 73529 need remove atom 73536 need remove atom 73568 need remove atom 73570 need remove atom 73573 need remove atom 73580 need remove atom 73612 need remove atom 73614 need remove atom 73617 need remove atom 73624 need remove atom 73656 need remove atom 73658 need remove atom 73661 need remove atom 73668 need remove atom 73700 need remove atom 73702 need remove atom 73705 need remove atom 73712 need remove atom 73744 need remove atom 73746 need remove atom 73749 need remove atom 73756 need remove atom 73788 need remove 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need remove atom 74274 need remove atom 74277 need remove atom 74284 need remove atom 74316 need remove atom 74318 need remove atom 74321 need remove atom 74328 need remove atom 74360 need remove atom 74362 need remove atom 74365 need remove atom 74372 need remove atom 74404 need remove atom 74406 need remove atom 74409 need remove atom 74416 need remove atom 74448 need remove atom 74450 need remove atom 74453 need remove atom 74460 need remove atom 74492 need remove atom 74494 need remove atom 74497 need remove atom 74504 need remove atom 74536 need remove atom 74538 need remove atom 74541 need remove atom 74548 need remove atom 74580 need remove atom 74582 need remove atom 74585 need remove atom 74592 need remove atom 74624 need remove atom 74626 need remove atom 74629 need remove atom 74636 need remove atom 74668 need remove atom 74670 need remove atom 74673 need remove atom 74680 need remove atom 74712 need remove atom 74714 need remove atom 74717 need remove atom 74724 need remove atom 74756 need remove atom 74758 need remove atom 74761 need remove atom 74768 need remove atom 74800 need remove atom 74802 need remove atom 74805 need remove atom 74812 need remove atom 74844 need remove atom 74846 need remove atom 74849 need remove atom 74856 need remove atom 74888 need remove atom 74890 need remove atom 74893 need remove atom 74900 need remove atom 74932 need remove atom 74934 need remove atom 74937 need remove atom 74944 need remove atom 74976 need remove atom 74978 need remove atom 74981 need remove atom 74988 need remove atom 75020 need remove atom 75022 need remove atom 75025 need remove atom 75032 need remove atom 75064 need remove atom 75066 need remove atom 75069 need remove atom 75076 need remove atom 75108 need remove atom 75110 need remove atom 75113 need remove atom 75120 need remove atom 75152 need remove atom 75154 need remove atom 75157 need remove atom 75164 need remove atom 75196 need remove atom 75198 need remove atom 75201 need remove atom 75208 need remove atom 75240 need remove atom 75242 need remove atom 75245 need remove atom 75252 need remove atom 75284 need remove atom 75286 need remove atom 75289 need remove atom 75296 need remove atom 75328 need remove atom 75330 need remove atom 75333 need remove atom 75340 need remove atom 75372 need remove atom 75374 need remove atom 75377 need remove atom 75384 need remove atom 75416 need remove atom 75418 need remove atom 75421 need remove atom 75428 need remove atom 75460 need remove atom 75462 need remove atom 75465 need remove atom 75472 need remove atom 75504 need remove atom 75506 need remove atom 75509 need remove atom 75516 need remove atom 75548 need remove atom 75550 need remove atom 75553 need remove atom 75560 need remove atom 75592 need remove atom 75594 need remove atom 75597 need remove atom 75604 need remove atom 75636 need remove atom 75638 need remove atom 75641 need remove atom 75648 need remove atom 75680 need remove atom 75682 need remove atom 75685 need remove atom 75692 need remove atom 75724 need remove atom 75726 need remove atom 75729 need remove atom 75736 need remove atom 75768 need remove atom 75770 need remove atom 75773 need remove atom 75780 need remove atom 75812 need remove atom 75814 need remove atom 75817 need remove atom 75824 need remove atom 75856 need remove atom 75858 need remove atom 75861 need remove atom 75868 need remove atom 75900 need remove atom 75912 need remove atom 75944 need remove atom 75956 need remove atom 75988 need remove atom 76000 need remove atom 76032 need remove atom 76044 need remove atom 76076 need remove atom 76088 [I] need removenum=600 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013601e-06 7.5513204414e-01 uy= 7.8391483799e-07 -1.7390480504e-01 -1.1998656688e-06 [I] storedr[0]= -1.4947942623e-02 -5.6439471425e-04 -2.6289699072e-02 [I] originally 158400 atoms [I] insert 0 atoms [I] now 158400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 158400 atoms [I] remove 600 atoms [I] now 157800 atoms [I] NP=157800 n=157800 [I] ASSIGN finalcnfile = dipole_5.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 02:12:24 2023 CPU time spent: 13.485787 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 02:43:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 65 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=223080 [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) = 0.006993006993007 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.037878787878788 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.9930069930e-03 -0.0000000000e+00 -3.7878787879e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=1.945621e+02 pxpb=0.000000e+00 pypb=2.933134e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 107199 need remove atom 107218 need remove atom 107243 need remove atom 107262 need remove atom 107287 need remove atom 107306 need remove atom 107331 need remove atom 107350 need remove atom 107375 need remove atom 107394 need remove atom 107419 need remove atom 107438 need remove atom 107463 need remove atom 107470 need remove atom 107473 need remove atom 107482 need remove atom 107507 need remove atom 107514 need remove atom 107517 need remove atom 107526 need remove atom 107551 need remove atom 107558 need remove atom 107561 need remove atom 107570 need remove atom 107595 need remove atom 107602 need remove atom 107605 need remove atom 107614 need remove atom 107639 need remove atom 107646 need remove atom 107649 need remove atom 107658 need remove atom 107683 need remove atom 107690 need remove atom 107693 need remove atom 107702 need remove atom 107727 need remove atom 107734 need remove atom 107737 need remove atom 107746 need remove atom 107771 need remove atom 107778 need remove atom 107781 need remove atom 107790 need remove atom 107815 need remove atom 107822 need remove atom 107825 need remove atom 107834 need remove atom 107859 need remove atom 107866 need remove atom 107869 need remove atom 107878 need remove atom 107903 need remove atom 107910 need remove atom 107913 need remove atom 107922 need remove atom 107947 need remove atom 107954 need remove atom 107957 need remove atom 107966 need remove atom 107991 need remove atom 107998 need remove atom 108001 need remove atom 108010 need remove atom 108035 need remove atom 108042 need remove atom 108045 need remove atom 108054 need remove atom 108079 need remove atom 108086 need remove atom 108089 need remove atom 108098 need remove atom 108123 need remove atom 108130 need remove atom 108133 need remove atom 108142 need remove atom 108167 need remove atom 108174 need remove atom 108177 need remove atom 108186 need remove atom 108211 need remove atom 108218 need remove atom 108221 need remove atom 108230 need remove atom 108255 need remove atom 108262 need remove atom 108265 need remove atom 108274 need remove atom 108299 need remove atom 108306 need remove atom 108309 need remove atom 108318 need remove atom 108343 need remove atom 108350 need remove atom 108353 need remove atom 108362 need remove atom 108387 need remove atom 108394 need remove atom 108397 need remove atom 108406 need remove atom 108431 need remove atom 108438 need remove atom 108441 need remove atom 108450 need remove atom 108475 need remove atom 108482 need remove atom 108485 need remove atom 108494 need remove atom 108519 need remove atom 108526 need remove atom 108529 need remove atom 108538 need remove atom 108563 need remove atom 108570 need remove atom 108573 need remove atom 108582 need remove atom 108607 need remove atom 108614 need remove atom 108617 need remove atom 108626 need remove atom 108651 need remove atom 108658 need remove atom 108661 need remove atom 108670 need remove atom 108695 need remove atom 108702 need remove atom 108705 need remove atom 108714 need remove atom 108739 need remove atom 108746 need remove atom 108749 need remove atom 108758 need remove atom 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remove atom 109233 need remove atom 109242 need remove atom 109267 need remove atom 109274 need remove atom 109277 need remove atom 109286 need remove atom 109311 need remove atom 109318 need remove atom 109321 need remove atom 109330 need remove atom 109355 need remove atom 109362 need remove atom 109365 need remove atom 109374 need remove atom 109399 need remove atom 109406 need remove atom 109409 need remove atom 109418 need remove atom 109443 need remove atom 109450 need remove atom 109453 need remove atom 109462 need remove atom 109487 need remove atom 109494 need remove atom 109497 need remove atom 109506 need remove atom 109531 need remove atom 109538 need remove atom 109541 need remove atom 109550 need remove atom 109575 need remove atom 109582 need remove atom 109585 need remove atom 109594 need remove atom 109619 need remove atom 109626 need remove atom 109629 need remove atom 109638 need remove atom 109663 need remove atom 109670 need remove atom 109673 need remove atom 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remove atom 111071 need remove atom 111078 need remove atom 111081 need remove atom 111090 need remove atom 111115 need remove atom 111122 need remove atom 111125 need remove atom 111134 need remove atom 111159 need remove atom 111166 need remove atom 111169 need remove atom 111178 need remove atom 111203 need remove atom 111210 need remove atom 111213 need remove atom 111222 need remove atom 111247 need remove atom 111254 need remove atom 111257 need remove atom 111266 need remove atom 111291 need remove atom 111298 need remove atom 111301 need remove atom 111310 need remove atom 111335 need remove atom 111342 need remove atom 111345 need remove atom 111354 need remove atom 111379 need remove atom 111386 need remove atom 111389 need remove atom 111398 need remove atom 111423 need remove atom 111430 need remove atom 111433 need remove atom 111442 need remove atom 111467 need remove atom 111474 need remove atom 111477 need remove atom 111486 need remove atom 111511 need remove atom 111518 need remove atom 111521 need remove atom 111530 need remove atom 111555 need remove atom 111562 need remove atom 111565 need remove atom 111574 need remove atom 111599 need remove atom 111606 need remove atom 111609 need remove atom 111618 need remove atom 111643 need remove atom 111650 need remove atom 111653 need remove atom 111662 need remove atom 111687 need remove atom 111694 need remove atom 111697 need remove atom 111706 need remove atom 111731 need remove atom 111738 need remove atom 111741 need remove atom 111750 need remove atom 111775 need remove atom 111782 need remove atom 111785 need remove atom 111794 need remove atom 111819 need remove atom 111826 need remove atom 111829 need remove atom 111838 need remove atom 111863 need remove atom 111870 need remove atom 111873 need remove atom 111882 need remove atom 111907 need remove atom 111914 need remove atom 111917 need remove atom 111926 need remove atom 111951 need remove atom 111958 need remove atom 111961 need remove atom 111970 need remove atom 111995 need remove atom 112002 need remove atom 112005 need remove atom 112014 need remove atom 112039 need remove atom 112046 need remove atom 112049 need remove atom 112058 need remove atom 112083 need remove atom 112090 need remove atom 112093 need remove atom 112102 need remove atom 112127 need remove atom 112134 need remove atom 112137 need remove atom 112146 need remove atom 112171 need remove atom 112178 need remove atom 112181 need remove atom 112190 need remove atom 112215 need remove atom 112222 need remove atom 112225 need remove atom 112234 need remove atom 112259 need remove atom 112266 need remove atom 112269 need remove atom 112278 need remove atom 112303 need remove atom 112310 need remove atom 112313 need remove atom 112322 need remove atom 112347 need remove atom 112354 need remove atom 112357 need remove atom 112366 need remove atom 112391 need remove atom 112398 need remove atom 112401 need remove atom 112410 need remove atom 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remove atom 112885 need remove atom 112894 need remove atom 112919 need remove atom 112926 need remove atom 112929 need remove atom 112938 need remove atom 112963 need remove atom 112970 need remove atom 112973 need remove atom 112982 need remove atom 113007 need remove atom 113014 need remove atom 113017 need remove atom 113026 need remove atom 113051 need remove atom 113058 need remove atom 113061 need remove atom 113070 need remove atom 113095 need remove atom 113102 need remove atom 113105 need remove atom 113114 need remove atom 113139 need remove atom 113146 need remove atom 113149 need remove atom 113158 need remove atom 113183 need remove atom 113190 need remove atom 113193 need remove atom 113202 need remove atom 113227 need remove atom 113234 need remove atom 113237 need remove atom 113246 need remove atom 113271 need remove atom 113278 need remove atom 113281 need remove atom 113290 need remove atom 113315 need remove atom 113322 need remove atom 113325 need remove atom 113334 need remove atom 113359 need remove atom 113366 need remove atom 113369 need remove atom 113378 need remove atom 113403 need remove atom 113410 need remove atom 113413 need remove atom 113422 need remove atom 113447 need remove atom 113454 need remove atom 113457 need remove atom 113466 need remove atom 113491 need remove atom 113498 need remove atom 113501 need remove atom 113510 need remove atom 113535 need remove atom 113542 need remove atom 113545 need remove atom 113554 need remove atom 113579 need remove atom 113586 need remove atom 113589 need remove atom 113598 need remove atom 113623 need remove atom 113630 need remove atom 113633 need remove atom 113642 need remove atom 113667 need remove atom 113674 need remove atom 113677 need remove atom 113686 need remove atom 113711 need remove atom 113718 need remove atom 113721 need remove atom 113730 need remove atom 113755 need remove atom 113762 need remove atom 113765 need remove atom 113774 need remove atom 113799 need remove atom 113806 need remove atom 113809 need remove atom 113818 need remove atom 113843 need remove atom 113850 need remove atom 113853 need remove atom 113862 need remove atom 113887 need remove atom 113894 need remove atom 113897 need remove atom 113906 need remove atom 113931 need remove atom 113938 need remove atom 113941 need remove atom 113950 need remove atom 113975 need remove atom 113982 need remove atom 113985 need remove atom 113994 need remove atom 114019 need remove atom 114026 need remove atom 114029 need remove atom 114038 need remove atom 114063 need remove atom 114070 need remove atom 114073 need remove atom 114082 need remove atom 114107 need remove atom 114114 need remove atom 114117 need remove atom 114126 need remove atom 114151 need remove atom 114158 need remove atom 114161 need remove atom 114170 need remove atom 114195 need remove atom 114202 need remove atom 114205 need remove atom 114214 need remove atom 114239 need remove atom 114246 need remove atom 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remove atom 114723 need remove atom 114730 need remove atom 114733 need remove atom 114742 need remove atom 114767 need remove atom 114774 need remove atom 114777 need remove atom 114786 need remove atom 114811 need remove atom 114818 need remove atom 114821 need remove atom 114830 need remove atom 114855 need remove atom 114862 need remove atom 114865 need remove atom 114874 need remove atom 114899 need remove atom 114906 need remove atom 114909 need remove atom 114918 need remove atom 114943 need remove atom 114950 need remove atom 114953 need remove atom 114962 need remove atom 114987 need remove atom 114994 need remove atom 114997 need remove atom 115006 need remove atom 115031 need remove atom 115038 need remove atom 115041 need remove atom 115050 need remove atom 115075 need remove atom 115082 need remove atom 115085 need remove atom 115094 need remove atom 115119 need remove atom 115126 need remove atom 115129 need remove atom 115138 need remove atom 115163 need remove atom 115170 need remove atom 115173 need remove atom 115182 need remove atom 115207 need remove atom 115214 need remove atom 115217 need remove atom 115226 need remove atom 115251 need remove atom 115258 need remove atom 115261 need remove atom 115270 need remove atom 115295 need remove atom 115302 need remove atom 115305 need remove atom 115314 need remove atom 115339 need remove atom 115346 need remove atom 115349 need remove atom 115358 need remove atom 115383 need remove atom 115390 need remove atom 115393 need remove atom 115402 need remove atom 115427 need remove atom 115434 need remove atom 115437 need remove atom 115446 need remove atom 115471 need remove atom 115478 need remove atom 115481 need remove atom 115490 need remove atom 115515 need remove atom 115522 need remove atom 115525 need remove atom 115534 need remove atom 115559 need remove atom 115566 need remove atom 115569 need remove atom 115578 need remove atom 115603 need remove atom 115610 need remove atom 115613 need remove atom 115622 need remove atom 115647 need remove atom 115654 need remove atom 115657 need remove atom 115666 need remove atom 115691 need remove atom 115698 need remove atom 115701 need remove atom 115710 need remove atom 115735 need remove atom 115742 need remove atom 115745 need remove atom 115754 need remove atom 115779 need remove atom 115786 need remove atom 115789 need remove atom 115798 need remove atom 115823 need remove atom 115830 need remove atom 115833 need remove atom 115842 need remove atom 115867 need remove atom 115874 need remove atom 115877 need remove atom 115886 [I] need removenum=780 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013603e-06 7.5513204414e-01 uy= 7.8391483854e-07 -1.7390480504e-01 -1.1998656679e-06 [I] storedr[0]= -1.4319870386e-02 -5.6407282564e-04 -2.4146643551e-02 [I] originally 223080 atoms [I] insert 0 atoms [I] now 223080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 223080 atoms [I] remove 780 atoms [I] now 222300 atoms [I] NP=222300 n=222300 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 02:44:08 2023 CPU time spent: 18.852360 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 03:37:42 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 70 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=258720 [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) = 0.0064935064935065 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.037878787878788 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.4935064935e-03 -0.0000000000e+00 -3.7878787879e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=2.095284e+02 pxpb=0.000000e+00 pypb=3.158760e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 115634 need remove atom 115637 need remove atom 115642 need remove atom 115645 need remove atom 115678 need remove atom 115681 need remove atom 115686 need remove atom 115689 need remove atom 115722 need remove atom 115725 need remove atom 115730 need remove atom 115733 need remove atom 115766 need remove atom 115769 need remove atom 115774 need remove atom 115777 need remove atom 115810 need remove atom 115813 need remove atom 115818 need remove atom 115821 need remove atom 115854 need remove atom 115857 need remove atom 115862 need remove atom 115865 need remove atom 115898 need remove atom 115901 need remove atom 115906 need remove atom 115909 need remove atom 115942 need remove atom 115945 need remove atom 115950 need remove atom 115953 need remove atom 115986 need remove atom 115989 need remove atom 115994 need remove atom 115997 need remove atom 116030 need remove atom 116033 need remove atom 116038 need remove atom 116041 need remove atom 116074 need remove atom 116077 need remove atom 116082 need remove atom 116085 need remove atom 116118 need remove atom 116121 need remove atom 116126 need remove atom 116129 need remove atom 116162 need remove atom 116165 need remove atom 116170 need remove atom 116173 need remove atom 116206 need remove atom 116209 need remove atom 116214 need remove atom 116217 need remove atom 116250 need remove atom 116253 need remove atom 116258 need remove atom 116261 need remove atom 116294 need remove atom 116297 need remove atom 116302 need remove atom 116305 need remove atom 116338 need remove atom 116341 need remove atom 116346 need remove atom 116349 need remove atom 116382 need remove atom 116385 need remove atom 116390 need remove atom 116393 need remove atom 116426 need remove atom 116429 need remove atom 116434 need remove atom 116437 need remove atom 116470 need remove atom 116473 need remove atom 116478 need remove atom 116481 need remove atom 116514 need remove atom 116517 need remove atom 116522 need remove atom 116525 need remove atom 116558 need remove atom 116561 need remove atom 116566 need remove atom 116569 need remove atom 116602 need remove atom 116605 need remove atom 116610 need remove atom 116613 need remove atom 116646 need remove atom 116649 need remove atom 116654 need remove atom 116657 need remove atom 116690 need remove atom 116693 need remove atom 116698 need remove atom 116701 need remove atom 116734 need remove atom 116737 need remove atom 116742 need remove atom 116745 need remove atom 116778 need remove atom 116781 need remove atom 116786 need remove atom 116789 need remove atom 116822 need remove atom 116825 need remove atom 116830 need remove atom 116833 need remove atom 116866 need remove atom 116869 need remove atom 116874 need remove atom 116877 need remove atom 116910 need remove atom 116913 need remove atom 116918 need remove atom 116921 need remove atom 116954 need remove atom 116957 need remove atom 116962 need remove atom 116965 need remove atom 116998 need remove atom 117001 need remove atom 117006 need remove atom 117009 need remove atom 117042 need remove atom 117045 need remove atom 117050 need remove atom 117053 need remove atom 117086 need remove atom 117089 need remove atom 117094 need remove atom 117097 need remove atom 117130 need remove atom 117133 need remove atom 117138 need remove atom 117141 need remove atom 117174 need remove atom 117177 need remove atom 117182 need remove atom 117185 need remove atom 117218 need remove atom 117221 need remove atom 117226 need remove atom 117229 need remove atom 117262 need remove atom 117265 need remove atom 117270 need remove atom 117273 need remove atom 117306 need remove atom 117309 need remove atom 117314 need remove atom 117317 need remove atom 117350 need remove atom 117353 need remove atom 117358 need remove atom 117361 need remove atom 117394 need remove atom 117397 need remove atom 117402 need remove atom 117405 need remove atom 117438 need remove atom 117441 need remove atom 117446 need remove atom 117449 need remove atom 117482 need remove atom 117485 need remove atom 117490 need remove atom 117493 need remove atom 117526 need remove atom 117529 need remove atom 117534 need remove atom 117537 need remove atom 117570 need remove atom 117573 need remove atom 117578 need remove atom 117581 need remove atom 117614 need remove atom 117617 need remove atom 117622 need remove atom 117625 need remove atom 117658 need remove atom 117661 need remove atom 117666 need remove atom 117669 need remove atom 117702 need remove atom 117705 need remove atom 117710 need remove atom 117713 need remove atom 117746 need remove atom 117749 need remove atom 117754 need remove atom 117757 need remove atom 117790 need remove atom 117793 need remove atom 117798 need remove atom 117801 need remove atom 117834 need remove atom 117837 need remove atom 117842 need remove atom 117845 need remove atom 117878 need remove atom 117881 need remove atom 117886 need remove atom 117889 need remove atom 117922 need remove atom 117925 need remove atom 117930 need remove atom 117933 need remove atom 117966 need remove atom 117969 need remove atom 117974 need remove atom 117977 need remove atom 118010 need remove atom 118013 need remove atom 118018 need remove atom 118021 need remove atom 118054 need remove atom 118057 need remove atom 118062 need remove atom 118065 need remove atom 118098 need remove atom 118101 need remove atom 118106 need remove atom 118109 need remove atom 118142 need remove atom 118145 need remove atom 118150 need remove atom 118153 need remove atom 118186 need remove atom 118189 need remove atom 118194 need remove atom 118197 need remove atom 118230 need remove atom 118233 need remove atom 118238 need remove atom 118241 need remove atom 118274 need remove atom 118277 need remove atom 118282 need remove atom 118285 need remove atom 118318 need remove atom 118321 need remove atom 118326 need remove atom 118329 need remove atom 118362 need remove atom 118365 need remove atom 118370 need remove atom 118373 need remove atom 118406 need remove atom 118409 need remove atom 118414 need remove atom 118417 need remove atom 118450 need remove atom 118453 need remove atom 118458 need remove atom 118461 need remove atom 118494 need remove atom 118497 need remove atom 118502 need remove atom 118505 need remove atom 118538 need remove atom 118541 need remove atom 118546 need remove atom 118549 need remove atom 118582 need remove atom 118585 need remove atom 118590 need remove atom 118593 need remove atom 118626 need remove atom 118629 need remove atom 118634 need remove atom 118637 need remove atom 118670 need remove atom 118673 need remove atom 118678 need remove atom 118681 need remove atom 118714 need remove atom 118717 need remove atom 118722 need remove atom 118725 need remove atom 118758 need remove atom 118761 need remove atom 118766 need remove atom 118769 need remove atom 118802 need remove atom 118805 need remove atom 118810 need remove atom 118813 need remove atom 118846 need remove atom 118849 need remove atom 118854 need remove atom 118857 need remove atom 118890 need remove atom 118893 need remove atom 118898 need remove atom 118901 need remove atom 118934 need remove atom 118937 need remove atom 118942 need remove atom 118945 need remove atom 118978 need remove atom 118981 need remove atom 118986 need remove atom 118989 need remove atom 119022 need remove atom 119025 need remove atom 119030 need remove atom 119033 need remove atom 119066 need remove atom 119069 need remove atom 119074 need remove atom 119077 need remove atom 119110 need remove atom 119113 need remove atom 119118 need remove atom 119121 need remove atom 119154 need remove atom 119157 need remove atom 119162 need remove atom 119165 need remove atom 119198 need remove atom 119201 need remove atom 119206 need remove atom 119209 need remove atom 119242 need remove atom 119245 need remove atom 119250 need remove atom 119253 need remove atom 119286 need remove atom 119289 need remove atom 119294 need remove atom 119297 need remove atom 119330 need remove atom 119333 need remove atom 119338 need remove atom 119341 need remove atom 119374 need remove atom 119377 need remove atom 119382 need remove atom 119385 need remove atom 119418 need remove atom 119421 need remove atom 119426 need remove atom 119429 need remove atom 119462 need remove atom 119465 need remove atom 119470 need remove atom 119473 need remove atom 119506 need remove atom 119509 need remove atom 119514 need remove atom 119517 need remove atom 119550 need remove atom 119553 need remove atom 119558 need remove atom 119561 need remove atom 119594 need remove atom 119597 need remove atom 119602 need remove atom 119605 need remove atom 119638 need remove atom 119641 need remove atom 119646 need remove atom 119649 need remove atom 119682 need remove atom 119685 need remove atom 119690 need remove atom 119693 need remove atom 119726 need remove atom 119729 need remove atom 119734 need remove atom 119737 need remove atom 119770 need remove atom 119773 need remove atom 119778 need remove atom 119781 need remove atom 119814 need remove atom 119817 need remove atom 119822 need remove atom 119825 need remove atom 119858 need remove atom 119861 need remove atom 119866 need remove atom 119869 need remove atom 119902 need remove atom 119905 need remove atom 119910 need remove atom 119913 need remove atom 119946 need remove atom 119949 need remove atom 119954 need remove atom 119957 need remove atom 119990 need remove atom 119993 need remove atom 119998 need remove atom 120001 need remove atom 120034 need remove atom 120037 need remove atom 120042 need remove atom 120045 need remove atom 120078 need remove atom 120081 need remove atom 120086 need remove atom 120089 need remove atom 120122 need remove atom 120125 need remove atom 120130 need remove atom 120133 need remove atom 120166 need remove atom 120169 need remove atom 120174 need remove atom 120177 need remove atom 120210 need remove atom 120213 need remove atom 120218 need remove atom 120221 need remove atom 120254 need remove atom 120257 need remove atom 120262 need remove atom 120265 need remove atom 120298 need remove atom 120301 need remove atom 120306 need remove atom 120309 need remove atom 120342 need remove atom 120345 need remove atom 120350 need remove atom 120353 need remove atom 120386 need remove atom 120389 need remove atom 120394 need remove atom 120397 need remove atom 120430 need remove atom 120433 need remove atom 120438 need remove atom 120441 need remove atom 120474 need remove atom 120477 need remove atom 120482 need remove atom 120485 need remove atom 120518 need remove atom 120521 need remove atom 120526 need remove atom 120529 need remove atom 120562 need remove atom 120565 need remove atom 120570 need remove atom 120573 need remove atom 120606 need remove atom 120609 need remove atom 120614 need remove atom 120617 need remove atom 120650 need remove atom 120653 need remove atom 120658 need remove atom 120661 need remove atom 120694 need remove atom 120697 need remove atom 120702 need remove atom 120705 need remove atom 120738 need remove atom 120741 need remove atom 120746 need remove atom 120749 need remove atom 120782 need remove atom 120785 need remove atom 120790 need remove atom 120793 need remove atom 120826 need remove atom 120829 need remove atom 120834 need remove atom 120837 need remove atom 120870 need remove atom 120873 need remove atom 120878 need remove atom 120881 need remove atom 120914 need remove atom 120917 need remove atom 120922 need remove atom 120925 need remove atom 120958 need remove atom 120961 need remove atom 120966 need remove atom 120969 need remove atom 121002 need remove atom 121005 need remove atom 121010 need remove atom 121013 need remove atom 121046 need remove atom 121049 need remove atom 121054 need remove atom 121057 need remove atom 121090 need remove atom 121093 need remove atom 121098 need remove atom 121101 need remove atom 121134 need remove atom 121137 need remove atom 121142 need remove atom 121145 need remove atom 121178 need remove atom 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124833 need remove atom 124838 need remove atom 124841 [I] need removenum=840 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013601e-06 7.5513204414e-01 uy= 7.8391483876e-07 -1.7390480504e-01 -1.1998656679e-06 [I] storedr[0]= -1.3780686049e-02 -5.6376556975e-04 -2.2283376675e-02 [I] originally 258720 atoms [I] insert 0 atoms [I] now 258720 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 258720 atoms [I] remove 840 atoms [I] now 257880 atoms [I] NP=257880 n=257880 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 03:38:06 2023 CPU time spent: 22.098309 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 04:36:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 75 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=346500 [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) = 0.0060606060606061 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.032467532467532 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.0606060606e-03 -0.0000000000e+00 -3.2467532468e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=2.244948e+02 pxpb=0.000000e+00 pypb=3.384386e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 167574 need remove atom 167577 need remove atom 167584 need remove atom 167587 need remove atom 167618 need remove atom 167621 need remove atom 167628 need remove atom 167631 need remove atom 167662 need remove atom 167665 need remove atom 167672 need remove atom 167675 need remove atom 167706 need remove atom 167709 need remove atom 167716 need remove atom 167719 need remove atom 167750 need remove atom 167753 need remove atom 167760 need remove atom 167763 need remove atom 167794 need remove atom 167797 need remove atom 167804 need remove atom 167807 need remove atom 167838 need remove atom 167841 need remove atom 167848 need remove atom 167851 need remove atom 167882 need remove atom 167885 need remove atom 167892 need remove atom 167895 need remove atom 167926 need remove atom 167929 need remove atom 167936 need remove atom 167939 need remove atom 167970 need remove atom 167973 need remove atom 167980 need remove atom 167983 need remove atom 168014 need remove atom 168017 need remove atom 168024 need remove atom 168027 need remove atom 168058 need remove atom 168061 need remove atom 168068 need remove atom 168071 need remove atom 168102 need 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178587 need remove atom 178618 need remove atom 178621 need remove atom 178628 need remove atom 178631 need remove atom 178662 need remove atom 178665 need remove atom 178672 need remove atom 178675 need remove atom 178706 need remove atom 178709 need remove atom 178716 need remove atom 178719 need remove atom 178750 need remove atom 178753 need remove atom 178760 need remove atom 178763 need remove atom 178794 need remove atom 178797 need remove atom 178804 need remove atom 178807 need remove atom 178838 need remove atom 178841 need remove atom 178848 need remove atom 178851 need remove atom 178882 need remove atom 178885 need remove atom 178892 need remove atom 178895 need remove atom 178926 need remove atom 178929 need remove atom 178936 need remove atom 178939 need remove atom 178970 need remove atom 178973 need remove atom 179014 need remove atom 179017 need remove atom 179058 need remove atom 179061 need remove atom 179102 need remove atom 179105 need remove atom 179146 need remove atom 179149 need remove atom 179190 need remove atom 179193 need remove atom 179234 need remove atom 179237 [I] need removenum=1050 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013596e-06 7.5513204414e-01 uy= 7.8391483876e-07 -1.7390480504e-01 -1.1998656690e-06 [I] storedr[0]= -1.3312879843e-02 -5.6347822869e-04 -2.0650094436e-02 [I] originally 346500 atoms [I] insert 0 atoms [I] now 346500 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 346500 atoms [I] remove 1050 atoms [I] now 345450 atoms [I] NP=345450 n=345450 [I] ASSIGN finalcnfile = dipole_7.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 04:36:34 2023 CPU time spent: 29.466106 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed May 31 06:02:13 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296644688 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 16 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 80 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 2 0 3]; basis=[ 0.909091 0 0.227273 0 0 0.681818 0.5 0.0454545 0 1 0.863636 0.5 0.0909091 0 2 0.772727 0.5 0.318182 0 3 0.954545 0.5 0.363636 0 4 0.863636 0.5 0.590909 0 5 0.954545 0.5 0.863636 0 6 0.545455 0 0.136364 0 7 0.727273 0 0.181818 0 8 0.636364 0 0.409091 0 9 0.818182 0 0.454545 0 10 0.727273 0 0.681818 0 11 0.909091 0 0.727273 0 12 0.818182 0 0.954545 0 13 0.5 0.5 0 0 14 0.409091 0.5 0.227273 0 15 0.590909 0.5 0.272727 0 16 0.5 0.5 0.5 0 17 0.681818 0.5 0.545455 0 18 0.590909 0.5 0.772727 0 19 0.772727 0.5 0.818182 0 20 0.181818 0 0.0454545 0 21 0.363636 0 0.0909091 0 22 0.272727 0 0.318182 0 23 0.454545 0 0.363636 0 24 0.363636 0 0.590909 0 25 0.545455 0 0.636364 0 26 0.454545 0 0.863636 0 27 0.636364 0 0.909091 0 28 0.0454545 0.5 0.136364 0 29 0.227273 0.5 0.181818 0 30 0.136364 0.5 0.409091 0 31 0.318182 0.5 0.454545 0 32 0.227273 0.5 0.681818 0 33 0.409091 0.5 0.727273 0 34 0.318182 0.5 0.954545 0 35 0 0 0 0 36 0.0909091 0 0.272727 0 37 0 0 0.5 0 38 0.181818 0 0.545455 0 39 0.0909091 0 0.772727 0 40 0.272727 0 0.818182 0 41 0.0454545 0.5 0.636364 0 42 0.136364 0.5 0.909091 0 43 ]; [I] makecn: _NP=394240 [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) = 0.0056818181818182 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.032467532467532 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007349461733 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.6818181818e-03 -0.0000000000e+00 -3.2467532468e-02 b= 1.3605743405e+00 0.0000000000e+00 -2.4051783561e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.3605743404669 by=0 pxpa=2.394611e+02 pxpb=0.000000e+00 pypb=3.610012e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 178642 need remove atom 178645 need remove atom 178686 need remove atom 178689 need remove atom 178730 need remove atom 178733 need remove atom 178774 need remove atom 178777 need remove atom 178818 need remove atom 178821 need remove atom 178862 need remove atom 178865 need remove atom 178906 need remove atom 178909 need remove atom 178950 need remove atom 178953 need remove atom 178958 need remove atom 178961 need remove atom 178994 need remove atom 178997 need remove atom 179002 need remove atom 179005 need remove atom 179038 need remove atom 179041 need remove atom 179046 need remove atom 179049 need remove atom 179082 need remove atom 179085 need remove atom 179090 need remove atom 179093 need remove atom 179126 need remove atom 179129 need remove atom 179134 need remove atom 179137 need remove atom 179170 need remove atom 179173 need remove atom 179178 need remove atom 179181 need remove atom 179214 need remove atom 179217 need remove atom 179222 need remove atom 179225 need remove atom 179258 need remove atom 179261 need remove atom 179266 need remove atom 179269 need remove atom 179302 need remove atom 179305 need remove atom 179310 need remove atom 179313 need remove atom 179346 need remove atom 179349 need remove atom 179354 need remove atom 179357 need remove atom 179390 need remove atom 179393 need remove atom 179398 need remove atom 179401 need remove atom 179434 need remove atom 179437 need remove atom 179442 need remove atom 179445 need remove atom 179478 need remove atom 179481 need remove atom 179486 need remove atom 179489 need remove atom 179522 need remove atom 179525 need remove atom 179530 need remove atom 179533 need remove atom 179566 need remove atom 179569 need remove atom 179574 need remove atom 179577 need remove atom 179610 need remove atom 179613 need remove atom 179618 need remove atom 179621 need remove atom 179654 need remove atom 179657 need remove atom 179662 need remove atom 179665 need remove atom 179698 need remove atom 179701 need remove atom 179706 need remove atom 179709 need remove atom 179742 need remove atom 179745 need remove atom 179750 need remove atom 179753 need remove atom 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remove atom 180234 need remove atom 180237 need remove atom 180270 need remove atom 180273 need remove atom 180278 need remove atom 180281 need remove atom 180314 need remove atom 180317 need remove atom 180322 need remove atom 180325 need remove atom 180358 need remove atom 180361 need remove atom 180366 need remove atom 180369 need remove atom 180402 need remove atom 180405 need remove atom 180410 need remove atom 180413 need remove atom 180446 need remove atom 180449 need remove atom 180454 need remove atom 180457 need remove atom 180490 need remove atom 180493 need remove atom 180498 need remove atom 180501 need remove atom 180534 need remove atom 180537 need remove atom 180542 need remove atom 180545 need remove atom 180578 need remove atom 180581 need remove atom 180586 need remove atom 180589 need remove atom 180622 need remove atom 180625 need remove atom 180630 need remove atom 180633 need remove atom 180666 need remove atom 180669 need remove atom 180674 need remove atom 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190742 need remove atom 190745 need remove atom 190750 need remove atom 190753 need remove atom 190786 need remove atom 190789 need remove atom 190794 need remove atom 190797 need remove atom 190830 need remove atom 190833 need remove atom 190838 need remove atom 190841 need remove atom 190874 need remove atom 190877 need remove atom 190882 need remove atom 190885 need remove atom 190918 need remove atom 190921 need remove atom 190926 need remove atom 190929 need remove atom 190970 need remove atom 190973 need remove atom 191014 need remove atom 191017 need remove atom 191058 need remove atom 191061 need remove atom 191102 need remove atom 191105 need remove atom 191146 need remove atom 191149 need remove atom 191190 need remove atom 191193 need remove atom 191234 need remove atom 191237 [I] need removenum=1120 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.7622281203e-01 8.6393211580e-02 -3.7410779620e-01 dub= -2.8971091967e-01 8.6395169082e-02 3.8102424793e-01 duc= 2.7622359594e-01 -8.7511593458e-02 -3.7410899607e-01 [I] overall tilt ux= -5.6593373170e-01 1.9575013589e-06 7.5513204414e-01 uy= 7.8391483854e-07 -1.7390480504e-01 -1.1998656682e-06 [I] storedr[0]= -1.2903223511e-02 -5.6321223259e-04 -1.9207731878e-02 [I] originally 394240 atoms [I] insert 0 atoms [I] now 394240 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 394240 atoms [I] remove 1120 atoms [I] now 393120 atoms [I] NP=393120 n=393120 [I] ASSIGN finalcnfile = dipole_7.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 06:02:51 2023 CPU time spent: 33.974734 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":28735.67,"usertime":99730.62,"systime":67.48,"memmax":300536,"memavg":0}